Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_toluene.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-104645.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= 104647. 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 10-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=toluene) ---------------------------------------------------------------------- 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=13,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00641 SCF Done: E(RM062X) = -1794.87324387 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97900 -25.28590 -25.26965 -19.64756 -14.85153 Alpha occ. eigenvalues -- -14.78947 -14.78658 -14.77071 -14.75128 -10.65049 Alpha occ. eigenvalues -- -10.64503 -10.64170 -10.63928 -10.61558 -10.61112 Alpha occ. eigenvalues -- -10.60438 -10.60340 -10.60106 -10.59619 -10.59163 Alpha occ. eigenvalues -- -10.59039 -10.58595 -10.58482 -10.58259 -10.58137 Alpha occ. eigenvalues -- -10.57745 -10.57663 -10.57399 -10.57275 -10.56954 Alpha occ. eigenvalues -- -10.55008 -8.32532 -6.24502 -6.24279 -6.24094 Alpha occ. eigenvalues -- -1.38146 -1.37076 -1.20047 -1.16625 -1.10170 Alpha occ. eigenvalues -- -1.02202 -1.01343 -0.99055 -0.98929 -0.95017 Alpha occ. eigenvalues -- -0.93257 -0.91644 -0.90379 -0.87997 -0.86888 Alpha occ. eigenvalues -- -0.86108 -0.84003 -0.83007 -0.76963 -0.75143 Alpha occ. eigenvalues -- -0.73615 -0.72778 -0.71774 -0.70912 -0.69622 Alpha occ. eigenvalues -- -0.67893 -0.67831 -0.64589 -0.64307 -0.63150 Alpha occ. eigenvalues -- -0.62315 -0.61976 -0.60467 -0.59937 -0.58391 Alpha occ. eigenvalues -- -0.57965 -0.57106 -0.56371 -0.55551 -0.54605 Alpha occ. eigenvalues -- -0.53878 -0.53541 -0.53260 -0.52510 -0.51843 Alpha occ. eigenvalues -- -0.50968 -0.50795 -0.50741 -0.49830 -0.49582 Alpha occ. eigenvalues -- -0.48399 -0.48033 -0.47555 -0.47139 -0.46611 Alpha occ. eigenvalues -- -0.45557 -0.44883 -0.44725 -0.44137 -0.43473 Alpha occ. eigenvalues -- -0.43241 -0.42704 -0.42118 -0.41474 -0.41121 Alpha occ. eigenvalues -- -0.40159 -0.40045 -0.37462 -0.36301 -0.35511 Alpha occ. eigenvalues -- -0.34949 -0.34893 -0.34627 -0.33013 -0.32454 Alpha occ. eigenvalues -- -0.31645 -0.30200 -0.28739 Alpha virt. eigenvalues -- -0.03688 -0.00359 0.00661 0.01414 0.02742 Alpha virt. eigenvalues -- 0.04074 0.05319 0.07259 0.08125 0.10330 Alpha virt. eigenvalues -- 0.11242 0.12231 0.13127 0.13877 0.14534 Alpha virt. eigenvalues -- 0.15160 0.16041 0.16573 0.16890 0.17457 Alpha virt. eigenvalues -- 0.18536 0.18760 0.19391 0.19725 0.20318 Alpha virt. eigenvalues -- 0.20750 0.20862 0.21455 0.21631 0.21990 Alpha virt. eigenvalues -- 0.22468 0.22817 0.23485 0.24113 0.24940 Alpha virt. eigenvalues -- 0.25919 0.26468 0.26647 0.27632 0.28303 Alpha virt. eigenvalues -- 0.28781 0.29434 0.30112 0.30694 0.32134 Alpha virt. eigenvalues -- 0.32382 0.33187 0.33867 0.34542 0.35903 Alpha virt. eigenvalues -- 0.36219 0.36740 0.37739 0.38564 0.39733 Alpha virt. eigenvalues -- 0.40379 0.42159 0.42713 0.43939 0.44442 Alpha virt. eigenvalues -- 0.47555 0.47957 0.48310 0.50537 0.51580 Alpha virt. eigenvalues -- 0.52688 0.53278 0.53815 0.54390 0.55215 Alpha virt. eigenvalues -- 0.55855 0.56591 0.56923 0.57172 0.57711 Alpha virt. eigenvalues -- 0.58050 0.58758 0.59045 0.59902 0.60486 Alpha virt. eigenvalues -- 0.60722 0.61446 0.61900 0.62018 0.62391 Alpha virt. eigenvalues -- 0.62580 0.63050 0.63106 0.64025 0.64135 Alpha virt. eigenvalues -- 0.64388 0.64690 0.65256 0.66139 0.66772 Alpha virt. eigenvalues -- 0.67798 0.68156 0.69335 0.69729 0.70172 Alpha virt. eigenvalues -- 0.70708 0.70878 0.71605 0.72753 0.73351 Alpha virt. eigenvalues -- 0.74059 0.74787 0.75045 0.76125 0.77323 Alpha virt. eigenvalues -- 0.77375 0.77873 0.78441 0.79694 0.80853 Alpha virt. eigenvalues -- 0.80992 0.81787 0.82504 0.82567 0.83351 Alpha virt. eigenvalues -- 0.83473 0.83848 0.84489 0.85093 0.85851 Alpha virt. eigenvalues -- 0.86443 0.86534 0.87162 0.87418 0.88314 Alpha virt. eigenvalues -- 0.88535 0.89181 0.89339 0.89634 0.90361 Alpha virt. eigenvalues -- 0.91300 0.91665 0.92271 0.92472 0.92578 Alpha virt. eigenvalues -- 0.93132 0.93856 0.94446 0.95332 0.95845 Alpha virt. eigenvalues -- 0.96447 0.96693 0.97770 0.98158 0.98532 Alpha virt. eigenvalues -- 0.99290 1.00162 1.00428 1.01845 1.03021 Alpha virt. eigenvalues -- 1.03698 1.04717 1.05428 1.05820 1.06025 Alpha virt. eigenvalues -- 1.07630 1.09467 1.10401 1.12026 1.13651 Alpha virt. eigenvalues -- 1.14602 1.14826 1.15031 1.16354 1.17218 Alpha virt. eigenvalues -- 1.17700 1.19470 1.19842 1.21306 1.21430 Alpha virt. eigenvalues -- 1.22852 1.23746 1.24741 1.25278 1.26846 Alpha virt. eigenvalues -- 1.28028 1.28988 1.29149 1.30525 1.30909 Alpha virt. eigenvalues -- 1.31827 1.33315 1.34052 1.35025 1.36532 Alpha virt. eigenvalues -- 1.37187 1.38151 1.38824 1.40130 1.40891 Alpha virt. eigenvalues -- 1.41346 1.41920 1.42411 1.43008 1.43328 Alpha virt. eigenvalues -- 1.43444 1.44048 1.44727 1.44980 1.46981 Alpha virt. eigenvalues -- 1.47312 1.47711 1.48881 1.49820 1.51044 Alpha virt. eigenvalues -- 1.51223 1.52524 1.54078 1.54630 1.55084 Alpha virt. eigenvalues -- 1.56028 1.56838 1.57029 1.58574 1.59073 Alpha virt. eigenvalues -- 1.59630 1.61328 1.63242 1.63586 1.65934 Alpha virt. eigenvalues -- 1.67826 1.69979 1.71026 1.71719 1.73022 Alpha virt. eigenvalues -- 1.73689 1.77125 1.79381 1.79659 1.79755 Alpha virt. eigenvalues -- 1.80478 1.81506 1.81880 1.83304 1.84097 Alpha virt. eigenvalues -- 1.84235 1.84927 1.86085 1.87101 1.87570 Alpha virt. eigenvalues -- 1.87769 1.88984 1.89235 1.89999 1.90229 Alpha virt. eigenvalues -- 1.91136 1.91521 1.92867 1.94191 1.94934 Alpha virt. eigenvalues -- 1.96123 1.96216 1.97033 1.97569 1.97794 Alpha virt. eigenvalues -- 1.98309 1.98474 1.99578 1.99729 2.00366 Alpha virt. eigenvalues -- 2.00862 2.00885 2.01883 2.02148 2.02892 Alpha virt. eigenvalues -- 2.04513 2.05421 2.05466 2.06955 2.08506 Alpha virt. eigenvalues -- 2.09124 2.09670 2.10597 2.10930 2.11556 Alpha virt. eigenvalues -- 2.12831 2.13465 2.13926 2.14842 2.15060 Alpha virt. eigenvalues -- 2.15590 2.17174 2.18353 2.18905 2.19923 Alpha virt. eigenvalues -- 2.20587 2.21758 2.23719 2.25335 2.26033 Alpha virt. eigenvalues -- 2.26238 2.27044 2.28191 2.29397 2.30181 Alpha virt. eigenvalues -- 2.30549 2.31312 2.31433 2.32271 2.33348 Alpha virt. eigenvalues -- 2.33925 2.35231 2.35379 2.35996 2.36351 Alpha virt. eigenvalues -- 2.37600 2.38164 2.38641 2.39473 2.40148 Alpha virt. eigenvalues -- 2.41570 2.41958 2.42793 2.43447 2.43941 Alpha virt. eigenvalues -- 2.44603 2.45715 2.46594 2.46802 2.48072 Alpha virt. eigenvalues -- 2.49642 2.50638 2.51425 2.51575 2.52213 Alpha virt. eigenvalues -- 2.52911 2.54007 2.54673 2.55071 2.56028 Alpha virt. eigenvalues -- 2.57545 2.58543 2.59858 2.60213 2.60355 Alpha virt. eigenvalues -- 2.61155 2.61614 2.64255 2.64837 2.65497 Alpha virt. eigenvalues -- 2.66333 2.66477 2.67088 2.67231 2.67453 Alpha virt. eigenvalues -- 2.68252 2.70481 2.70770 2.71424 2.71819 Alpha virt. eigenvalues -- 2.73642 2.74738 2.76147 2.77193 2.77828 Alpha virt. eigenvalues -- 2.78844 2.78995 2.81537 2.82819 2.84648 Alpha virt. eigenvalues -- 2.85458 2.85860 2.86346 2.87222 2.88736 Alpha virt. eigenvalues -- 2.90185 2.92001 2.92386 2.93815 2.95928 Alpha virt. eigenvalues -- 2.97178 2.98047 3.02713 3.03986 3.05017 Alpha virt. eigenvalues -- 3.06787 3.07822 3.09300 3.11585 3.13992 Alpha virt. eigenvalues -- 3.16547 3.17211 3.18749 3.19249 3.20953 Alpha virt. eigenvalues -- 3.22038 3.23334 3.26253 3.28113 3.31598 Alpha virt. eigenvalues -- 3.34818 3.35627 3.37138 3.38465 3.44152 Alpha virt. eigenvalues -- 3.44940 3.46448 3.47328 3.49300 3.50143 Alpha virt. eigenvalues -- 3.50232 3.57034 3.58238 3.77864 3.79431 Alpha virt. eigenvalues -- 3.82325 3.99572 4.05323 4.06816 4.07559 Alpha virt. eigenvalues -- 4.10842 4.12789 4.13918 4.16310 4.16791 Alpha virt. eigenvalues -- 4.19751 4.23757 4.26634 4.27957 4.31909 Alpha virt. eigenvalues -- 4.35379 4.39607 4.41357 4.43207 4.44909 Alpha virt. eigenvalues -- 4.46699 4.48426 4.54200 4.64346 4.65096 Alpha virt. eigenvalues -- 4.69572 4.76228 4.87707 4.91317 5.33477 Alpha virt. eigenvalues -- 5.77367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.286994 -0.000078 0.000000 -0.000314 -0.000010 -0.000003 2 F -0.000078 9.112657 0.000000 0.000019 -0.000030 -0.000001 3 F 0.000000 0.000000 9.095787 0.000000 -0.000000 -0.000000 4 O -0.000314 0.000019 0.000000 8.251450 -0.004179 0.002392 5 N -0.000010 -0.000030 -0.000000 -0.004179 6.782662 0.283088 6 N -0.000003 -0.000001 -0.000000 0.002392 0.283088 6.788823 7 N -0.000000 -0.000000 0.000000 -0.000082 -0.084588 -0.069866 8 N -0.087121 -0.000000 0.000000 -0.013395 -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 0.000447 -0.126355 0.481159 11 C 0.000000 0.000019 -0.000001 0.000992 0.373092 -0.110759 12 C 0.001465 -0.006997 0.000000 -0.059930 0.244165 -0.054536 13 C 0.001386 0.003301 -0.000031 0.235938 -0.058246 -0.002863 14 C -0.058025 -0.008527 0.000000 -0.054071 0.004319 -0.000009 15 C 0.000223 -0.000058 -0.000000 -0.006218 -0.000104 0.000000 16 C 0.330799 0.000278 -0.000000 -0.008449 0.000085 -0.000045 17 C 0.318580 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.080669 0.000000 0.000000 0.000439 -0.000001 -0.000005 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003872 -0.000000 -0.000000 0.000066 -0.000000 -0.000003 21 C 0.000232 -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 0.000046 0.000000 -0.000000 -0.000090 0.000000 0.000003 26 C -0.000201 -0.064215 0.003429 -0.055146 -0.005511 0.000015 27 C 0.000004 0.002688 -0.040132 -0.009226 0.000762 0.000024 28 C 0.000000 -0.000025 0.287196 0.000656 0.000001 0.000002 29 C 0.000000 0.002757 -0.044795 -0.000008 0.000020 0.000000 30 C -0.000001 -0.044038 0.003199 -0.000058 0.000001 0.000001 31 C -0.000029 0.278486 0.000143 0.002904 -0.001245 -0.000009 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005417 -0.048681 33 H -0.000000 -0.000147 -0.000001 0.000036 -0.046675 0.002879 34 H 0.000723 0.000002 -0.000000 0.290270 -0.000993 0.003856 35 H -0.001723 0.014861 -0.000000 0.003396 0.000008 -0.000001 36 H -0.028926 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000023 -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 0.000097 0.000000 -0.000005 41 H 0.000000 -0.000014 -0.000996 0.012152 -0.000075 0.000018 42 H -0.000000 -0.000018 -0.001124 0.000000 0.000000 0.000000 43 H 0.000000 -0.000213 -0.000017 0.000000 -0.000000 0.000000 44 H 0.000128 0.013086 -0.000000 0.003253 -0.033257 0.002927 45 H -0.000912 0.000131 -0.000000 -0.002376 -0.034918 0.005097 46 H 0.000178 -0.000005 0.000000 0.011297 -0.000002 -0.000000 47 H 0.002721 -0.000001 0.000000 0.000201 0.000001 -0.000000 48 H -0.000246 0.000037 -0.000000 0.000031 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.087121 -0.000000 -0.000000 0.000000 0.001465 2 F -0.000000 -0.000000 0.000000 0.000000 0.000019 -0.006997 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000082 -0.013395 -0.000000 0.000447 0.000992 -0.059930 5 N -0.084588 -0.000000 0.000000 -0.126355 0.373092 0.244165 6 N -0.069866 -0.000056 -0.000000 0.481159 -0.110759 -0.054536 7 N 6.749741 0.000000 0.000000 0.457106 0.520098 0.005765 8 N 0.000000 6.965644 -0.000000 0.000000 -0.000004 -0.006381 9 N 0.000000 -0.000000 6.698093 -0.000000 -0.000000 0.000000 10 C 0.457106 0.000000 -0.000000 4.696293 -0.125951 0.008777 11 C 0.520098 -0.000004 -0.000000 -0.125951 4.697288 -0.036937 12 C 0.005765 -0.006381 0.000000 0.008777 -0.036937 5.043628 13 C 0.000038 -0.002365 -0.000000 0.000289 -0.004975 0.341586 14 C -0.000001 -0.064013 0.000000 0.000006 0.000158 -0.071327 15 C 0.000000 -0.004787 -0.000000 -0.000000 -0.000001 0.005165 16 C -0.000000 0.419966 0.000000 0.000001 -0.000010 -0.008014 17 C 0.000000 -0.111481 -0.000000 0.000000 0.000000 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H 0.000004 0.000790 0.000134 0.004668 -0.003277 -0.003203 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 0.000064 0.000000 -0.000000 41 H 0.000009 -0.000024 -0.000015 0.000030 0.000002 -0.000001 42 H -0.004557 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.519956 0.000005 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000005 0.531545 -0.018946 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.018946 0.523711 -0.000009 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000009 0.542367 -0.026143 -0.024690 47 H -0.000000 -0.000001 -0.000002 -0.026143 0.559326 -0.025577 48 H -0.000001 -0.000006 -0.000002 -0.024690 -0.025577 0.552271 Mulliken charges: 1 1 S 0.310875 2 F -0.303952 3 F -0.302655 4 O -0.602461 5 N -0.297431 6 N -0.283442 7 N -0.507732 8 N -0.520301 9 N -0.492715 10 C 0.196448 11 C 0.279799 12 C -0.096093 13 C 0.267389 14 C -0.148200 15 C -0.339951 16 C 0.060091 17 C -0.383853 18 C 0.252981 19 C 0.252594 20 C 0.070828 21 C -0.149128 22 C -0.109299 23 C 0.049102 24 C -0.105582 25 C -0.138024 26 C -0.040568 27 C -0.170428 28 C 0.350472 29 C -0.175240 30 C -0.168908 31 C 0.303928 32 H 0.155921 33 H 0.170284 34 H 0.360105 35 H 0.148329 36 H 0.193892 37 H 0.145700 38 H 0.166584 39 H 0.167871 40 H 0.160626 41 H 0.182189 42 H 0.164362 43 H 0.164796 44 H 0.167207 45 H 0.169707 46 H 0.148551 47 H 0.135586 48 H 0.139746 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.310875 2 F -0.303952 3 F -0.302655 4 O -0.242356 5 N -0.297431 6 N -0.283442 7 N -0.507732 8 N -0.520301 9 N -0.492715 10 C 0.352369 11 C 0.450083 12 C 0.240821 13 C 0.267389 14 C 0.000130 15 C 0.083932 16 C 0.060091 17 C -0.189961 18 C 0.252981 19 C 0.252594 20 C 0.070828 21 C -0.003428 22 C 0.057285 23 C 0.049102 24 C 0.062290 25 C 0.022602 26 C -0.040568 27 C 0.011760 28 C 0.350472 29 C -0.010878 30 C -0.004112 31 C 0.303928 Electronic spatial extent (au): = 99873.3800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.4276 Y= 0.6231 Z= -2.7742 Tot= 9.8470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.4773 YY= -191.6273 ZZ= -225.9687 XY= -78.1375 XZ= -71.7618 YZ= -6.9435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5471 YY= 13.3972 ZZ= -20.9443 XY= -78.1375 XZ= -71.7618 YZ= -6.9435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -268.3042 YYY= -4982.4486 ZZZ= -3796.1396 XYY= -829.0228 XXY= -1657.2583 XXZ= -1175.6831 XZZ= -831.4335 YZZ= -1556.2542 YYZ= -1188.2900 XYZ= -445.1546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4019.3175 YYYY= -91171.1148 ZZZZ= -57464.8597 XXXY= -2023.2993 XXXZ= -2555.3909 YYYX= -9921.1175 YYYZ= -26611.0977 ZZZX= -10713.2427 ZZZY= -23747.2236 XXYY= -15928.3041 XXZZ= -10465.0418 YYZZ= -21648.6181 XXYZ= -8276.0076 YYXZ= -4019.8109 ZZXY= -4495.6374 N-N= 3.128135557314D+03 E-N=-1.045635444309D+04 KE= 1.782468859027D+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 0.000500379 -0.000274634 0.000258981 2 9 0.000636512 -0.000194493 -0.000288310 3 9 0.001679484 -0.000432555 -0.000930191 4 8 0.001787718 0.000097376 0.000433044 5 7 0.000814245 0.001171265 -0.001224429 6 7 0.000348189 0.000891880 -0.000727929 7 7 0.001590031 0.000001277 0.000691786 8 7 0.001088334 0.000049741 -0.000323944 9 7 0.000485182 -0.000248058 0.000422045 10 6 0.001707226 0.000024329 0.000986841 11 6 -0.003209439 -0.001510143 -0.000040491 12 6 -0.001661980 -0.000567828 -0.000042317 13 6 -0.001149129 0.000298477 -0.000503181 14 6 -0.000025769 0.000255454 0.000076120 15 6 0.000107489 0.000117389 -0.000086936 16 6 -0.000954078 0.000256507 0.000136785 17 6 -0.000078422 -0.000059261 0.000022971 18 6 -0.000267584 0.000188081 -0.000130971 19 6 -0.000680426 0.000379237 -0.000667767 20 6 -0.000122482 -0.000016779 -0.000132477 21 6 -0.000544975 0.000353283 0.000458294 22 6 -0.000012767 -0.000091742 0.000928388 23 6 -0.000339230 0.000190614 -0.000286625 24 6 0.001017712 -0.000386812 -0.000330101 25 6 0.000212357 -0.000022049 -0.000265399 26 6 -0.000128383 0.000122153 0.000286448 27 6 0.000362645 0.000101717 -0.000204734 28 6 -0.002029328 0.000462748 0.001270801 29 6 0.000301205 -0.000054551 -0.000240646 30 6 -0.000155831 0.000043369 0.000007483 31 6 -0.000388742 0.000121126 0.000170658 32 1 0.000218080 0.000008325 0.000125174 33 1 -0.000150676 0.000002402 0.000203820 34 1 -0.000786643 -0.000843502 0.000311571 35 1 0.000192102 -0.000205257 0.000089054 36 1 -0.000254943 0.000104366 0.000066761 37 1 0.000120500 -0.000205373 0.000114941 38 1 -0.000305599 0.000126035 -0.000070915 39 1 -0.000074307 0.000028919 -0.000273429 40 1 0.000247601 -0.000167091 0.000063615 41 1 -0.000023810 -0.000115125 -0.000292110 42 1 -0.000218179 0.000096768 -0.000035630 43 1 0.000123101 0.000016929 -0.000145038 44 1 0.000304654 -0.000134921 0.000288362 45 1 -0.000252582 0.000098603 -0.000167515 46 1 -0.000026274 -0.000230107 0.000025518 47 1 0.000110897 0.000180721 0.000013421 48 1 -0.000114064 -0.000028808 -0.000041795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209439 RMS 0.000611966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002695175 RMS 0.000387004 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=-2.41717048D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03455002 RMS(Int)= 0.00028642 Iteration 2 RMS(Cart)= 0.00049370 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00025 0.00000 -0.00082 -0.00082 3.28355 R2 3.24715 -0.00036 0.00000 -0.00115 -0.00115 3.24600 R3 2.56137 -0.00072 0.00000 -0.00133 -0.00133 2.56004 R4 2.53040 0.00196 0.00000 0.00341 0.00341 2.53381 R5 2.64808 0.00135 0.00000 0.00297 0.00297 2.65106 R6 1.83620 0.00064 0.00000 0.00120 0.00120 1.83739 R7 2.54677 0.00099 0.00000 0.00160 0.00160 2.54837 R8 2.54838 -0.00167 0.00000 -0.00316 -0.00316 2.54522 R9 2.73072 0.00145 0.00000 0.00372 0.00372 2.73445 R10 2.49255 0.00019 0.00000 0.00033 0.00033 2.49288 R11 2.56889 0.00012 0.00000 0.00043 0.00043 2.56932 R12 2.48717 0.00270 0.00000 0.00437 0.00437 2.49154 R13 2.45624 0.00042 0.00000 0.00065 0.00065 2.45689 R14 2.60958 0.00028 0.00000 0.00062 0.00062 2.61020 R15 2.18690 0.00069 0.00000 0.00053 0.00053 2.18743 R16 2.04124 0.00025 0.00000 0.00070 0.00070 2.04194 R17 2.04424 -0.00006 0.00000 -0.00017 -0.00017 2.04408 R18 2.93031 0.00002 0.00000 0.00009 0.00009 2.93039 R19 2.06368 -0.00038 0.00000 -0.00110 -0.00110 2.06258 R20 2.06341 -0.00016 0.00000 -0.00047 -0.00047 2.06294 R21 2.94875 -0.00038 0.00000 -0.00142 -0.00142 2.94733 R22 2.88004 0.00044 0.00000 0.00148 0.00148 2.88151 R23 2.89983 0.00001 0.00000 0.00005 0.00005 2.89988 R24 2.84662 -0.00006 0.00000 -0.00020 -0.00020 2.84642 R25 2.06687 -0.00029 0.00000 -0.00083 -0.00083 2.06604 R26 2.06269 0.00010 0.00000 0.00030 0.00030 2.06299 R27 2.06442 -0.00019 0.00000 -0.00055 -0.00055 2.06388 R28 2.06431 0.00003 0.00000 0.00008 0.00008 2.06440 R29 2.58263 0.00017 0.00000 0.00032 0.00032 2.58295 R30 2.04001 0.00017 0.00000 0.00046 0.00046 2.04047 R31 2.78595 -0.00000 0.00000 -0.00001 -0.00001 2.78593 R32 2.71915 -0.00034 0.00000 -0.00085 -0.00085 2.71830 R33 2.64534 0.00065 0.00000 0.00143 0.00143 2.64677 R34 2.64421 0.00073 0.00000 0.00160 0.00160 2.64582 R35 2.61858 -0.00002 0.00000 -0.00003 -0.00003 2.61855 R36 2.05058 -0.00014 0.00000 -0.00039 -0.00039 2.05019 R37 2.64404 0.00056 0.00000 0.00123 0.00123 2.64528 R38 2.04880 -0.00002 0.00000 -0.00005 -0.00005 2.04875 R39 2.64235 0.00046 0.00000 0.00099 0.00099 2.64335 R40 2.62084 -0.00010 0.00000 -0.00021 -0.00021 2.62063 R41 2.04888 0.00002 0.00000 0.00006 0.00006 2.04894 R42 2.04824 -0.00002 0.00000 -0.00007 -0.00007 2.04818 R43 2.63417 0.00037 0.00000 0.00080 0.00080 2.63497 R44 2.63547 0.00007 0.00000 0.00017 0.00017 2.63564 R45 2.62089 -0.00010 0.00000 -0.00021 -0.00021 2.62068 R46 2.04543 -0.00006 0.00000 -0.00017 -0.00017 2.04525 R47 2.61927 -0.00005 0.00000 -0.00013 -0.00013 2.61914 R48 2.62887 -0.00008 0.00000 -0.00018 -0.00018 2.62869 R49 2.04710 0.00005 0.00000 0.00013 0.00013 2.04723 R50 2.61612 0.00020 0.00000 0.00042 0.00042 2.61654 R51 2.04792 -0.00003 0.00000 -0.00009 -0.00009 2.04783 A1 1.56061 0.00020 0.00000 0.00055 0.00055 1.56116 A2 1.87819 -0.00064 0.00000 -0.00401 -0.00401 1.87418 A3 1.91363 -0.00026 0.00000 -0.00150 -0.00150 1.91214 A4 2.10013 0.00099 0.00000 0.00428 0.00428 2.10440 A5 2.26594 -0.00072 0.00000 -0.00259 -0.00259 2.26335 A6 1.78702 0.00134 0.00000 0.00500 0.00500 1.79202 A7 1.78578 0.00059 0.00000 0.00344 0.00344 1.78922 A8 1.95630 -0.00049 0.00000 -0.00172 -0.00172 1.95458 A9 2.01069 -0.00141 0.00000 -0.00583 -0.00583 2.00486 A10 2.12276 0.00070 0.00000 0.00288 0.00288 2.12564 A11 2.14972 0.00071 0.00000 0.00295 0.00295 2.15267 A12 1.92757 -0.00026 0.00000 -0.00108 -0.00108 1.92649 A13 2.14218 -0.00004 0.00000 -0.00053 -0.00053 2.14164 A14 2.21343 0.00030 0.00000 0.00160 0.00160 2.21503 A15 1.94354 -0.00032 0.00000 -0.00118 -0.00118 1.94236 A16 1.91151 -0.00016 0.00000 -0.00271 -0.00271 1.90880 A17 1.85349 0.00037 0.00000 0.00394 0.00394 1.85743 A18 1.92741 0.00030 0.00000 0.00107 0.00107 1.92848 A19 1.92005 -0.00001 0.00000 0.00070 0.00069 1.92074 A20 1.90620 -0.00018 0.00000 -0.00178 -0.00178 1.90442 A21 1.91853 0.00003 0.00000 -0.00141 -0.00142 1.91711 A22 1.92935 -0.00027 0.00000 -0.00313 -0.00315 1.92621 A23 1.86258 0.00024 0.00000 0.00407 0.00408 1.86666 A24 1.92410 -0.00019 0.00000 -0.00290 -0.00291 1.92119 A25 1.90200 -0.00007 0.00000 0.00070 0.00070 1.90270 A26 1.92619 0.00028 0.00000 0.00294 0.00294 1.92913 A27 1.93463 0.00026 0.00000 0.00088 0.00088 1.93551 A28 1.92944 -0.00065 0.00000 -0.00486 -0.00486 1.92457 A29 1.88784 0.00019 0.00000 0.00213 0.00213 1.88997 A30 1.91100 0.00028 0.00000 0.00082 0.00082 1.91182 A31 1.91178 -0.00022 0.00000 -0.00008 -0.00008 1.91170 A32 1.88838 0.00014 0.00000 0.00115 0.00115 1.88953 A33 1.91253 0.00025 0.00000 0.00199 0.00199 1.91452 A34 1.92825 -0.00023 0.00000 -0.00205 -0.00205 1.92620 A35 1.92766 0.00006 0.00000 0.00057 0.00057 1.92823 A36 1.90251 -0.00006 0.00000 -0.00077 -0.00077 1.90173 A37 1.89699 -0.00002 0.00000 0.00113 0.00112 1.89811 A38 1.89539 -0.00001 0.00000 -0.00086 -0.00086 1.89453 A39 1.98712 0.00016 0.00000 0.00070 0.00070 1.98782 A40 2.12727 0.00052 0.00000 0.00210 0.00210 2.12937 A41 2.16861 -0.00068 0.00000 -0.00270 -0.00271 2.16590 A42 1.92652 -0.00015 0.00000 -0.00076 -0.00076 1.92576 A43 2.11383 -0.00015 0.00000 -0.00100 -0.00100 2.11283 A44 2.24248 0.00030 0.00000 0.00182 0.00181 2.24429 A45 1.99416 0.00028 0.00000 0.00122 0.00122 1.99539 A46 2.08438 -0.00011 0.00000 -0.00048 -0.00048 2.08391 A47 2.20452 -0.00017 0.00000 -0.00073 -0.00073 2.20379 A48 2.11273 -0.00023 0.00000 -0.00097 -0.00097 2.11176 A49 2.09032 -0.00006 0.00000 -0.00029 -0.00029 2.09002 A50 2.08013 0.00029 0.00000 0.00126 0.00126 2.08140 A51 2.10617 -0.00020 0.00000 -0.00076 -0.00076 2.10541 A52 2.09520 0.00030 0.00000 0.00164 0.00164 2.09684 A53 2.08160 -0.00010 0.00000 -0.00084 -0.00084 2.08076 A54 2.08888 -0.00033 0.00000 -0.00141 -0.00141 2.08747 A55 2.10596 -0.00018 0.00000 -0.00144 -0.00145 2.10452 A56 2.08829 0.00051 0.00000 0.00286 0.00286 2.09115 A57 2.09159 -0.00028 0.00000 -0.00116 -0.00116 2.09043 A58 2.09516 -0.00045 0.00000 -0.00182 -0.00182 2.09334 A59 2.09642 0.00073 0.00000 0.00299 0.00299 2.09941 A60 2.09064 -0.00049 0.00000 -0.00217 -0.00217 2.08847 A61 2.08812 0.00054 0.00000 0.00289 0.00289 2.09101 A62 2.10442 -0.00004 0.00000 -0.00072 -0.00072 2.10370 A63 2.10404 0.00000 0.00000 0.00010 0.00010 2.10414 A64 2.07975 0.00031 0.00000 0.00187 0.00187 2.08162 A65 2.09937 -0.00031 0.00000 -0.00197 -0.00197 2.09741 A66 2.10405 0.00046 0.00000 0.00182 0.00182 2.10586 A67 2.13002 -0.00009 0.00000 -0.00037 -0.00037 2.12965 A68 2.04840 -0.00036 0.00000 -0.00136 -0.00136 2.04705 A69 2.08858 0.00001 0.00000 0.00007 0.00007 2.08864 A70 2.09148 0.00023 0.00000 0.00145 0.00145 2.09293 A71 2.10304 -0.00024 0.00000 -0.00146 -0.00147 2.10157 A72 2.07210 -0.00035 0.00000 -0.00139 -0.00139 2.07071 A73 2.07311 0.00005 0.00000 0.00023 0.00022 2.07334 A74 2.13796 0.00030 0.00000 0.00117 0.00117 2.13913 A75 2.06519 -0.00020 0.00000 -0.00098 -0.00098 2.06421 A76 2.09184 0.00034 0.00000 0.00199 0.00199 2.09383 A77 2.12615 -0.00014 0.00000 -0.00101 -0.00101 2.12514 A78 2.07831 0.00000 0.00000 0.00003 0.00003 2.07834 A79 2.12669 -0.00019 0.00000 -0.00121 -0.00121 2.12548 A80 2.07819 0.00019 0.00000 0.00118 0.00118 2.07937 A81 2.08081 -0.00027 0.00000 -0.00112 -0.00112 2.07968 A82 2.05438 0.00002 0.00000 0.00004 0.00004 2.05442 A83 2.14793 0.00025 0.00000 0.00107 0.00107 2.14900 A84 3.13963 0.00004 0.00000 0.00258 0.00258 3.14221 A85 3.14433 -0.00006 0.00000 -0.00365 -0.00365 3.14068 D1 -0.00163 -0.00001 0.00000 -0.00106 -0.00107 -0.00270 D2 3.12019 0.00006 0.00000 0.00441 0.00442 3.12461 D3 0.00778 0.00000 0.00000 0.00053 0.00053 0.00832 D4 -3.10728 -0.00005 0.00000 -0.00177 -0.00177 -3.10905 D5 1.10569 0.00040 0.00000 0.02963 0.02963 1.13532 D6 -1.02236 0.00080 0.00000 0.03629 0.03628 -0.98607 D7 -3.11739 0.00047 0.00000 0.03203 0.03204 -3.08535 D8 0.01017 -0.00002 0.00000 -0.00156 -0.00156 0.00861 D9 3.07070 -0.00003 0.00000 0.00050 0.00050 3.07121 D10 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D47 -1.02916 0.00006 0.00000 -0.00829 -0.00830 -1.03746 D48 -0.04061 0.00004 0.00000 0.01770 0.01771 -0.02290 D49 -3.14056 0.00001 0.00000 0.01516 0.01516 -3.12540 D50 2.03032 0.00017 0.00000 0.01867 0.01867 2.04899 D51 -1.06963 0.00014 0.00000 0.01613 0.01613 -1.05351 D52 -2.13768 0.00006 0.00000 0.01737 0.01737 -2.12031 D53 1.04556 0.00003 0.00000 0.01482 0.01482 1.06038 D54 1.00714 -0.00015 0.00000 0.00288 0.00288 1.01002 D55 3.10364 -0.00020 0.00000 0.00191 0.00191 3.10554 D56 -1.08216 -0.00032 0.00000 -0.00013 -0.00013 -1.08229 D57 -1.12605 0.00031 0.00000 0.00786 0.00786 -1.11819 D58 0.97045 0.00025 0.00000 0.00688 0.00688 0.97734 D59 3.06784 0.00014 0.00000 0.00485 0.00485 3.07269 D60 3.08899 0.00011 0.00000 0.00602 0.00602 3.09501 D61 -1.09770 0.00005 0.00000 0.00504 0.00504 -1.09266 D62 0.99969 -0.00006 0.00000 0.00301 0.00301 1.00270 D63 2.36727 0.00001 0.00000 0.01100 0.01100 2.37826 D64 -0.79620 0.00009 0.00000 0.01710 0.01710 -0.77910 D65 -1.77963 0.00009 0.00000 0.00946 0.00946 -1.77017 D66 1.34009 0.00017 0.00000 0.01556 0.01556 1.35565 D67 0.30300 0.00007 0.00000 0.01052 0.01052 0.31351 D68 -2.86047 0.00015 0.00000 0.01662 0.01662 -2.84385 D69 -0.01238 -0.00000 0.00000 0.00004 0.00004 -0.01234 D70 -3.13746 -0.00002 0.00000 -0.00133 -0.00133 -3.13878 D71 3.10020 0.00004 0.00000 0.00250 0.00250 3.10271 D72 -0.02487 0.00003 0.00000 0.00114 0.00114 -0.02374 D73 2.84636 0.00001 0.00000 0.00137 0.00137 2.84773 D74 -0.29833 0.00002 0.00000 0.00200 0.00201 -0.29632 D75 -0.31252 0.00003 0.00000 0.00282 0.00282 -0.30971 D76 2.82598 0.00004 0.00000 0.00345 0.00345 2.82943 D77 3.12487 0.00002 0.00000 0.00098 0.00098 3.12585 D78 -0.03929 0.00007 0.00000 0.00318 0.00318 -0.03611 D79 -0.01365 0.00001 0.00000 0.00035 0.00035 -0.01329 D80 3.10537 0.00005 0.00000 0.00256 0.00256 3.10793 D81 -3.12819 -0.00002 0.00000 -0.00118 -0.00118 -3.12936 D82 0.00702 -0.00004 0.00000 -0.00169 -0.00169 0.00533 D83 0.01037 -0.00001 0.00000 -0.00056 -0.00056 0.00981 D84 -3.13761 -0.00003 0.00000 -0.00108 -0.00108 -3.13868 D85 0.00699 0.00000 0.00000 0.00023 0.00023 0.00723 D86 3.13807 0.00002 0.00000 0.00091 0.00091 3.13897 D87 -3.11220 -0.00005 0.00000 -0.00198 -0.00198 -3.11418 D88 0.01887 -0.00003 0.00000 -0.00131 -0.00131 0.01756 D89 3.14101 -0.00001 0.00000 -0.00049 -0.00049 3.14051 D90 0.00305 -0.00001 0.00000 -0.00063 -0.00063 0.00242 D91 0.00982 -0.00002 0.00000 -0.00113 -0.00113 0.00869 D92 -3.12813 -0.00003 0.00000 -0.00127 -0.00127 -3.12941 D93 3.13897 0.00001 0.00000 0.00029 0.00029 3.13925 D94 -0.00047 0.00002 0.00000 0.00115 0.00115 0.00068 D95 -0.00627 0.00001 0.00000 0.00043 0.00043 -0.00584 D96 3.13748 0.00003 0.00000 0.00129 0.00129 3.13877 D97 -0.00052 0.00000 0.00000 0.00017 0.00017 -0.00035 D98 -3.13565 0.00001 0.00000 0.00068 0.00068 -3.13497 D99 3.13889 -0.00001 0.00000 -0.00070 -0.00070 3.13820 D100 0.00376 -0.00000 0.00000 -0.00019 -0.00019 0.00357 D101 -3.10374 -0.00004 0.00000 -0.00217 -0.00218 -3.10592 D102 0.02393 0.00006 0.00000 0.00227 0.00227 0.02620 D103 -0.00189 -0.00000 0.00000 0.00028 0.00027 -0.00162 D104 3.12577 0.00010 0.00000 0.00472 0.00472 3.13049 D105 -0.02753 0.00006 0.00000 0.00290 0.00290 -0.02462 D106 3.10060 0.00005 0.00000 0.00211 0.00211 3.10271 D107 -3.12874 0.00001 0.00000 0.00036 0.00036 -3.12838 D108 -0.00061 -0.00000 0.00000 -0.00043 -0.00043 -0.00104 D109 -3.14080 -0.00001 0.00000 -0.00066 -0.00066 -3.14147 D110 0.00323 0.00000 0.00000 -0.00000 -0.00000 0.00323 D111 0.01481 -0.00012 0.00000 -0.00516 -0.00516 0.00965 D112 -3.12434 -0.00010 0.00000 -0.00450 -0.00450 -3.12884 D113 -3.14109 0.00002 0.00000 0.00053 0.00053 -3.14055 D114 -0.00174 0.00002 0.00000 0.00105 0.00105 -0.00069 D115 -0.00193 -0.00000 0.00000 -0.00013 -0.00013 -0.00207 D116 3.13741 0.00001 0.00000 0.00038 0.00038 3.13780 D117 -0.00060 -0.00000 0.00000 -0.00001 -0.00001 -0.00061 D118 3.14034 -0.00001 0.00000 -0.00031 -0.00031 3.14002 D119 -3.13990 -0.00001 0.00000 -0.00054 -0.00054 -3.14044 D120 0.00103 -0.00002 0.00000 -0.00084 -0.00084 0.00019 D121 3.13020 -0.00001 0.00000 -0.00049 -0.00049 3.12971 D122 0.00188 0.00001 0.00000 0.00030 0.00030 0.00218 D123 -0.01075 -0.00000 0.00000 -0.00020 -0.00020 -0.01095 D124 -3.13907 0.00001 0.00000 0.00059 0.00059 -3.13848 Item Value Threshold Converged? Maximum Force 0.002695 0.000002 NO RMS Force 0.000387 0.000001 NO Maximum Displacement 0.165331 0.000006 NO RMS Displacement 0.034598 0.000004 NO Predicted change in Energy=-1.236061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981224 7.885440 6.634929 2 9 0 -2.014890 10.826566 2.911728 3 9 0 2.325897 9.564590 -0.070843 4 8 0 1.088391 8.382953 4.413378 5 7 0 1.138524 11.128723 5.069093 6 7 0 2.171336 10.842871 5.887716 7 7 0 2.747845 12.466100 4.428202 8 7 0 -0.483683 7.357379 6.483323 9 7 0 3.730942 4.307597 12.063396 10 6 0 3.110094 11.669622 5.468864 11 6 0 1.503816 12.092484 4.202033 12 6 0 -0.089448 10.366544 5.139768 13 6 0 -0.057139 9.155794 4.171417 14 6 0 -1.342906 8.291595 4.351703 15 6 0 -1.316002 7.070054 3.423283 16 6 0 -1.468475 7.834935 5.781569 17 6 0 -2.207288 7.212762 8.012990 18 6 0 -0.880702 7.004115 7.758257 19 6 0 2.952974 4.766081 11.339206 20 6 0 0.108584 6.438742 8.693717 21 6 0 -0.144522 6.393145 10.070514 22 6 0 0.782781 5.843167 10.940995 23 6 0 1.987184 5.336609 10.438692 24 6 0 2.256199 5.386981 9.066930 25 6 0 1.319828 5.935726 8.203660 26 6 0 0.046486 9.667917 2.738901 27 6 0 1.156507 9.361209 1.952747 28 6 0 1.249687 9.872818 0.667133 29 6 0 0.276096 10.692270 0.117972 30 6 0 -0.835181 11.006087 0.893587 31 6 0 -0.927887 10.491783 2.175793 32 1 0 4.085901 11.704370 5.931663 33 1 0 0.836209 12.481192 3.444912 34 1 0 1.004122 8.010741 5.307659 35 1 0 -2.210189 8.913038 4.113100 36 1 0 -2.763706 6.990327 8.911224 37 1 0 -1.064665 6.807142 10.469242 38 1 0 0.587062 5.810489 12.006833 39 1 0 3.192730 4.994707 8.686623 40 1 0 1.517059 5.973388 7.138574 41 1 0 1.943321 8.733816 2.351090 42 1 0 0.393502 11.071525 -0.890007 43 1 0 -1.629411 11.642653 0.521679 44 1 0 -0.933825 11.018362 4.908541 45 1 0 -0.178037 10.018920 6.170801 46 1 0 -0.425455 6.472477 3.627255 47 1 0 -2.202248 6.452005 3.582625 48 1 0 -1.295551 7.385199 2.377495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842132 0.000000 3 F 8.715071 5.415787 0.000000 4 O 4.663108 4.225701 4.799576 0.000000 5 N 5.472024 3.832694 5.502300 2.823425 0.000000 6 N 5.987787 5.136269 6.096091 3.065557 1.348539 7 N 7.659916 5.260362 5.370122 4.407505 2.188431 8 N 2.557253 5.209236 7.464758 2.794261 4.342193 9 N 9.344646 12.620007 13.298492 9.061699 10.107852 10 C 7.265253 5.789227 5.977832 4.000441 2.083141 11 C 6.613152 3.955848 5.032249 3.738698 1.346872 12 C 4.093134 2.980454 5.798921 2.418590 1.447007 13 C 4.029015 2.865499 4.882903 1.402878 2.475456 14 C 2.839396 2.991851 5.885537 2.433794 3.836853 15 C 3.708435 3.855063 5.629836 2.912918 5.020575 16 C 1.737580 4.181436 7.186076 2.951243 4.260646 17 C 1.717709 6.254556 9.561863 5.018770 5.932600 18 C 2.539841 6.275855 8.839294 4.119070 5.321773 19 C 8.189954 11.507891 12.393876 8.032779 9.115359 20 C 3.984778 7.562641 9.565821 4.802217 6.016195 21 C 4.698625 8.625643 10.909087 6.122304 7.006149 22 C 6.072958 9.855473 11.725646 7.010970 7.908407 23 C 6.756497 10.139597 11.333177 6.811201 7.943640 24 C 6.291862 9.258391 10.047695 5.656428 7.085161 25 C 4.976078 7.940101 9.091108 4.517602 6.068411 26 C 5.246264 2.370993 3.619538 2.353841 2.959103 27 C 6.420401 3.622800 2.346008 2.648836 3.582742 28 C 7.580558 4.074961 1.340836 4.034856 4.578963 29 C 7.807634 3.615484 2.347125 4.944015 5.044589 30 C 6.878004 2.344533 3.605614 4.792691 4.620109 31 C 5.558157 1.354716 4.061301 3.676864 3.612054 32 H 8.063688 6.863687 6.611078 4.724624 3.124488 33 H 6.772735 3.339287 4.804817 4.218660 2.135072 34 H 4.202419 4.773237 5.752376 0.972308 3.129982 35 H 2.830207 2.267824 6.205319 3.354368 4.127597 36 H 2.455618 7.160405 10.639944 6.083476 6.864087 37 H 4.420168 8.612474 11.410207 6.617576 7.258905 38 H 6.774618 10.707573 12.766640 8.033023 8.758993 39 H 7.119234 9.720046 9.916070 5.845432 7.411642 40 H 4.913671 7.341269 8.094853 3.662848 5.568081 41 H 6.581957 4.512356 2.588882 2.259876 3.710905 42 H 8.841073 4.507056 2.583802 5.986417 6.005764 43 H 7.301772 2.554785 4.507092 5.758247 5.348323 44 H 4.121584 2.278761 6.126460 3.358560 2.081487 45 H 3.553168 3.827254 6.740491 2.714547 2.044201 46 H 4.192198 4.690029 5.550409 2.561179 5.119136 47 H 3.460939 4.429672 6.598494 3.904743 5.936501 48 H 4.606244 3.556102 4.884566 3.289910 5.213770 6 7 8 9 10 6 N 0.000000 7 N 2.257746 0.000000 8 N 4.421824 6.384773 0.000000 9 N 9.125854 11.217123 7.628988 0.000000 10 C 1.319175 1.359625 5.704367 9.903167 0.000000 11 C 2.201963 1.318465 5.619222 11.285636 2.088971 12 C 2.428468 3.600652 3.318981 9.962071 3.470358 13 C 3.279941 4.346493 2.959923 10.006893 4.246654 14 C 4.606326 5.845219 2.480892 10.054173 5.699853 15 C 5.698166 6.829496 3.184204 10.380480 6.703040 16 C 4.723047 6.407546 1.300129 8.884673 5.980460 17 C 6.071806 8.062358 2.309028 7.752958 7.389907 18 C 5.248800 7.354516 1.381259 6.860955 6.552460 19 C 8.201041 10.348640 6.488840 1.157537 9.063360 20 C 5.614708 7.841516 2.465871 5.386836 6.838922 21 C 6.531390 8.779650 3.729976 4.831181 7.720681 22 C 7.242979 9.494272 4.875203 3.508478 8.325153 23 C 7.145923 9.355974 5.082681 2.596001 8.128172 24 C 6.315167 8.477821 4.250229 3.509807 7.290185 25 C 5.492607 7.677181 2.869375 4.833409 6.600131 26 C 3.976247 4.240390 4.431745 11.369013 4.565656 27 C 4.325411 4.277918 5.218399 11.592754 4.637710 28 C 5.389334 4.807830 6.569633 12.922969 5.454011 29 C 6.074913 5.275804 7.226096 13.978311 6.133418 30 C 5.831562 5.240537 6.684443 13.801591 6.077717 31 C 4.848383 4.741548 5.345711 12.558406 5.341995 32 H 2.099922 2.151981 6.331016 9.614385 1.080550 33 H 3.230164 2.149754 6.101436 12.225605 3.150490 34 H 3.117661 4.864590 2.005650 8.172442 4.224750 35 H 5.106004 6.107834 3.319466 10.941405 6.143473 36 H 6.952577 8.969881 3.350811 7.701539 8.261185 37 H 6.910078 9.113352 4.065445 5.637988 8.128720 38 H 8.079503 10.315124 5.835111 3.485092 9.134559 39 H 6.563394 8.611259 4.894155 3.487749 7.410485 40 H 5.069969 7.142567 2.519475 5.650665 6.145956 41 H 4.124055 4.346447 4.986008 10.822010 4.438562 42 H 7.010743 5.980896 8.302430 14.989326 6.940666 43 H 6.624174 5.924471 7.430846 14.688352 6.851152 44 H 3.260614 3.985143 4.010656 10.862154 4.134173 45 H 2.505711 4.193582 2.697200 9.089665 3.745576 46 H 5.563574 6.828973 2.990580 9.650431 6.549958 47 H 6.612215 7.835034 3.491019 10.569991 7.681302 48 H 6.024654 6.809553 4.185419 11.338164 6.879139 11 12 13 14 15 11 C 0.000000 12 C 2.529171 0.000000 13 C 3.325909 1.550697 0.000000 14 C 4.751104 2.549042 1.559660 0.000000 15 C 5.812282 3.913770 2.548479 1.534551 0.000000 16 C 5.427354 2.953416 2.515775 1.506261 2.483908 17 C 7.218544 4.763086 4.812089 3.913574 4.677624 18 C 6.650124 4.334570 4.263027 3.670946 4.357273 19 C 10.330318 8.891263 8.927909 8.927992 9.284088 20 C 7.354366 5.300698 5.278355 4.938924 5.495951 21 C 8.344972 6.332708 6.514539 6.143699 6.783528 22 C 9.218864 7.407831 7.583281 7.343848 7.901021 23 C 9.207139 7.595476 7.618673 7.541411 7.945555 24 C 8.318477 6.761709 6.597085 6.604824 6.887968 25 C 7.345239 5.568271 5.340773 5.241931 5.575509 26 C 3.184822 2.504140 1.524831 2.534917 3.012249 27 C 3.555246 3.566539 2.537249 3.625760 3.677658 28 C 4.181748 4.694838 3.808139 4.774711 4.694104 29 C 4.488592 5.045607 4.347669 5.129219 5.155609 30 C 4.194877 4.358347 3.843580 4.425474 4.703499 31 C 3.546981 3.082825 2.554523 3.122124 3.662662 32 H 3.131998 4.455380 5.172861 6.604184 7.546483 33 H 1.081678 2.863759 3.519113 4.808694 5.823478 34 H 4.258254 2.602669 1.930924 2.549759 3.133486 35 H 4.889849 2.768441 2.167477 1.093300 2.161483 36 H 8.149860 5.724891 5.872012 4.949869 5.676239 37 H 8.591264 6.482567 6.796607 6.301214 7.055340 38 H 10.060755 8.268729 8.543992 8.275366 8.881750 39 H 8.564017 7.225614 6.947184 7.087523 7.234533 40 H 6.787251 5.086837 4.627075 4.617373 4.799197 41 H 3.860027 3.817679 2.737425 3.872634 3.813251 42 H 5.310747 6.090027 5.430573 6.182124 6.126879 43 H 4.854325 5.032562 4.687973 5.097133 5.424591 44 H 2.755900 1.091470 2.186571 2.812948 4.235703 45 H 3.317280 1.091659 2.181087 2.765807 4.188033 46 H 5.969668 4.190985 2.762600 2.162344 1.091685 47 H 6.777432 4.712985 3.501234 2.171184 1.092158 48 H 5.772688 4.239487 2.808349 2.172854 1.092432 16 17 18 19 20 16 C 0.000000 17 C 2.431499 0.000000 18 C 2.223294 1.366841 0.000000 19 C 7.736564 6.608954 5.703426 0.000000 20 C 3.594034 2.534908 1.474252 4.229298 0.000000 21 C 4.714517 3.026580 2.502355 3.721747 1.400611 22 C 5.971179 4.403353 3.774228 2.455285 2.420642 23 C 6.314430 5.195920 4.264984 1.438464 2.790838 24 C 5.537082 4.936292 3.764026 2.456472 2.420277 25 C 4.153090 3.756026 2.486398 3.723827 1.400105 26 C 3.861704 6.238854 5.757556 10.317021 6.774309 27 C 4.886709 7.256549 6.588631 10.604156 7.421566 28 C 6.139937 8.543313 7.940532 11.952954 8.804604 29 C 6.579075 8.978056 8.562396 12.969252 9.574131 30 C 5.860856 8.182780 7.946165 12.743578 9.088090 31 C 4.511397 6.816284 6.582550 11.480980 7.744983 32 H 6.770978 8.006915 7.077852 8.869324 7.153659 33 H 5.688518 7.608322 7.179910 11.239374 8.036828 34 H 2.523734 4.274195 3.251351 7.120773 3.839083 35 H 2.120432 4.254420 4.324198 9.801639 5.699202 36 H 3.490806 1.079769 2.207992 6.597182 2.932849 37 H 4.815983 2.739213 2.724349 4.589574 2.159795 38 H 6.861307 5.072036 4.650750 2.670965 3.405933 39 H 6.183289 5.876542 4.635993 2.673192 3.405473 40 H 3.770973 4.021370 2.682474 4.600517 2.149146 41 H 4.921029 7.183194 6.340696 9.876667 6.990175 42 H 7.645417 10.045771 9.641571 13.995113 10.648551 43 H 6.495464 8.722249 8.628132 13.612656 9.842943 44 H 3.343985 5.073648 4.923198 9.775054 6.032172 45 H 2.566422 3.922504 3.478908 8.006745 4.389184 46 H 2.754134 4.791412 4.189876 8.590679 5.094642 47 H 2.699310 4.495210 4.414432 9.464841 5.609223 48 H 3.438006 5.711375 5.410169 10.257779 6.539270 21 22 23 24 25 21 C 0.000000 22 C 1.385678 0.000000 23 C 2.407487 1.399820 0.000000 24 C 2.789804 2.427176 1.398799 0.000000 25 C 2.416340 2.791055 2.408252 1.386775 0.000000 26 C 8.032009 9.079933 9.045072 7.953188 6.739009 27 C 8.740723 9.659446 9.428611 8.222860 7.129834 28 C 10.123019 11.045738 10.798355 9.575614 8.503226 29 C 10.849539 11.870483 11.752796 10.590126 9.438880 30 C 10.294282 11.411571 11.455033 10.389154 9.153677 31 C 8.929677 10.068008 10.166070 9.147961 7.883214 32 H 7.952086 8.387950 8.078756 7.286091 6.788990 33 H 9.051230 10.012867 10.063935 9.162494 8.106954 34 H 5.159534 6.040020 5.868978 4.752256 3.576616 35 H 6.790260 8.062390 8.391776 7.544676 6.169124 36 H 2.925869 4.244234 5.257272 5.272040 4.276457 37 H 1.084915 2.136552 3.387800 3.874464 3.402651 38 H 2.150356 1.084152 2.154987 3.407111 3.875146 39 H 3.874020 3.407335 2.154062 1.084252 2.150937 40 H 3.396075 3.874859 3.393713 2.146802 1.083848 41 H 8.332307 9.137241 8.772243 7.510107 6.516949 42 H 11.929365 12.940629 12.797208 11.615691 10.484718 43 H 10.997386 12.166136 12.296061 11.280634 10.013983 44 H 6.975787 8.131413 8.449686 7.692913 6.462968 45 H 5.324954 6.412085 6.695306 5.980629 4.800895 46 H 6.449869 7.439533 7.314828 6.161139 4.927230 47 H 6.806645 7.964087 8.111789 7.147701 5.833141 48 H 7.841658 8.945997 8.941811 7.833029 6.548693 26 27 28 29 30 26 C 0.000000 27 C 1.394366 0.000000 28 C 2.404558 1.386805 0.000000 29 C 2.823348 2.431717 1.385987 0.000000 30 C 2.444018 2.791821 2.383748 1.391041 0.000000 31 C 1.394722 2.381732 2.720478 2.392571 1.384614 32 H 5.536943 5.468412 6.254116 7.024100 7.077207 33 H 3.006099 3.473246 3.832836 3.818704 3.388029 34 H 3.203407 3.619727 5.006208 5.886720 5.642621 35 H 2.747881 4.025249 4.976607 5.030739 4.078819 36 H 7.291381 8.331240 9.611509 10.013294 9.172134 37 H 8.317262 9.164472 10.527864 11.137354 10.458344 38 H 10.053185 10.677852 12.063597 12.855874 12.349950 39 H 8.192260 8.279953 9.585593 10.695361 10.634480 40 H 5.930367 6.204848 7.560197 8.549660 8.358287 41 H 2.149634 1.082301 2.148061 3.406171 3.873965 42 H 3.906343 3.404204 2.143511 1.083347 2.166830 43 H 3.409441 3.874826 3.382702 2.167293 1.083666 44 H 2.737161 3.981503 4.906072 4.951747 4.016185 45 H 3.457101 4.472759 5.687715 6.107076 5.408819 46 H 3.350036 3.694775 4.809443 5.532983 5.309843 47 H 4.013822 4.732992 5.667267 6.010479 5.462551 48 H 2.672542 3.177675 3.948648 4.302585 3.940146 31 32 33 34 35 31 C 0.000000 32 H 6.380830 0.000000 33 H 2.946259 4.165079 0.000000 34 H 4.438109 4.850736 4.845922 0.000000 35 H 2.808896 7.123163 4.739065 3.545829 0.000000 36 H 7.810023 8.832729 8.543393 5.312575 5.198575 37 H 9.076155 8.432128 9.227642 5.689504 6.793199 38 H 10.993586 9.159006 10.856650 7.063567 8.930926 39 H 9.465106 7.308018 9.438018 5.030294 8.090856 40 H 7.143028 6.395290 7.513868 2.786783 5.629158 41 H 3.371203 5.122045 4.057706 3.185315 4.515357 42 H 3.388406 7.782640 4.579812 6.939188 6.038987 43 H 2.133712 7.869976 3.915063 6.559869 4.548231 44 H 2.783026 5.168659 2.723069 3.600100 2.587319 45 H 4.092184 4.591198 3.810768 2.485014 3.096247 46 H 4.302790 7.282536 6.142451 2.689555 3.062297 47 H 4.463517 8.523270 6.752947 3.960582 2.517569 48 H 3.134761 7.761918 5.626093 3.776991 2.486601 36 37 38 39 40 36 H 0.000000 37 H 2.312514 0.000000 38 H 4.711949 2.466922 0.000000 39 H 6.285863 4.958635 4.298698 0.000000 40 H 4.743565 4.295788 4.958970 2.482366 0.000000 41 H 8.260218 8.869297 10.179324 7.461965 5.542712 42 H 11.076474 12.220628 13.929984 11.682261 9.576612 43 H 9.659981 11.074976 13.070411 11.580782 9.264132 44 H 5.966154 6.976595 8.934248 8.221117 6.035863 45 H 4.834043 5.438586 7.235712 6.552415 4.491800 46 H 5.801372 6.879925 8.466448 6.393142 4.043737 47 H 5.385071 6.988970 8.897138 7.568374 5.167891 48 H 6.708280 8.115653 9.937208 8.103346 5.707176 41 42 43 44 45 41 H 0.000000 42 H 4.286203 0.000000 43 H 4.957064 2.532038 0.000000 44 H 4.476346 5.948764 4.485325 0.000000 45 H 4.554321 7.161679 6.054385 1.778595 0.000000 46 H 3.514733 6.498276 6.150190 4.750285 4.371281 47 H 4.889691 6.934142 6.053128 4.921237 4.849636 48 H 3.508526 5.207539 4.656332 4.442625 4.751262 46 47 48 46 H 0.000000 47 H 1.777472 0.000000 48 H 1.775396 1.773497 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369449 0.0727022 0.0650865 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3129.5585323290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.015875 -0.007413 0.010456 Rot= 1.000000 0.000336 0.000233 -0.000226 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1274 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2410 610. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87330671 A.U. after 10 cycles NFock= 10 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 0.000431190 -0.000174057 -0.000244620 2 9 -0.000120094 -0.000316551 -0.000028750 3 9 0.000404179 -0.000152608 -0.000228398 4 8 0.001287851 0.001151713 -0.001223668 5 7 0.001699992 0.000259355 0.000668134 6 7 -0.000227666 -0.000745761 0.000685463 7 7 0.000402684 0.000824799 -0.000444197 8 7 -0.000415164 -0.000520595 0.000696220 9 7 -0.000076198 -0.000079713 0.000059621 10 6 -0.001551196 -0.000016267 -0.000771913 11 6 0.000054319 -0.000147223 0.000323909 12 6 -0.000234518 -0.000066860 -0.000308117 13 6 -0.000202962 0.000219448 0.000234396 14 6 0.000318133 -0.000017571 -0.000316283 15 6 -0.000128835 0.000033316 -0.000018367 16 6 -0.001213306 0.000605776 0.000033997 17 6 0.000247548 -0.000029415 -0.000066403 18 6 0.000063905 -0.000097883 0.000346979 19 6 0.000252764 0.000115830 -0.000059420 20 6 0.000146701 -0.000079109 0.000018556 21 6 -0.000072658 0.000048873 -0.000195343 22 6 0.000249482 -0.000134110 0.000070327 23 6 -0.000335138 0.000057289 -0.000051224 24 6 0.000212287 -0.000131633 0.000179790 25 6 -0.000296468 0.000176735 0.000046950 26 6 -0.000062290 -0.000381966 0.000112979 27 6 -0.000103519 -0.000119845 0.000100952 28 6 -0.000644264 0.000250983 0.000495428 29 6 0.000287782 -0.000082108 -0.000175459 30 6 -0.000072084 -0.000019122 0.000102808 31 6 -0.000179500 -0.000203485 0.000072778 32 1 -0.000140451 -0.000038798 -0.000038752 33 1 0.000224548 0.000126887 0.000002489 34 1 -0.000382800 -0.000574698 0.000259662 35 1 -0.000108636 0.000193034 -0.000158137 36 1 -0.000024490 0.000033829 -0.000072950 37 1 0.000018330 -0.000027780 -0.000005644 38 1 -0.000000880 0.000003796 -0.000048150 39 1 -0.000053637 0.000025043 0.000013841 40 1 0.000061650 -0.000061594 0.000014351 41 1 0.000060920 -0.000020585 0.000016569 42 1 -0.000067196 0.000026751 0.000035817 43 1 0.000024057 -0.000001362 -0.000028755 44 1 0.000210496 0.000187612 0.000003857 45 1 0.000105465 -0.000028902 -0.000137529 46 1 -0.000005754 -0.000020361 -0.000018596 47 1 -0.000033358 -0.000067927 -0.000005363 48 1 -0.000011223 0.000016822 0.000050165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699992 RMS 0.000371199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231720 RMS 0.000310093 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.28D-05 DEPred=-1.24D-04 R= 5.08D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 5.0454D-01 4.5428D-01 Trust test= 5.08D-01 RLast= 1.51D-01 DXMaxT set to 4.54D-01 ITU= 1 0 Eigenvalues --- 0.00216 0.00269 0.00309 0.00547 0.00701 Eigenvalues --- 0.01037 0.01106 0.01246 0.01281 0.01479 Eigenvalues --- 0.01574 0.01590 0.01697 0.01708 0.01793 Eigenvalues --- 0.02018 0.02096 0.02105 0.02151 0.02157 Eigenvalues --- 0.02179 0.02186 0.02187 0.02203 0.02209 Eigenvalues --- 0.02215 0.02217 0.02229 0.02241 0.02243 Eigenvalues --- 0.02254 0.02265 0.02269 0.02283 0.02368 Eigenvalues --- 0.02461 0.02521 0.02558 0.04218 0.04468 Eigenvalues --- 0.04650 0.05079 0.05391 0.05597 0.05665 Eigenvalues --- 0.05788 0.06358 0.07340 0.09360 0.12591 Eigenvalues --- 0.15351 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16397 Eigenvalues --- 0.17205 0.17519 0.18214 0.21952 0.22053 Eigenvalues --- 0.22382 0.22884 0.23426 0.23546 0.23679 Eigenvalues --- 0.23841 0.24506 0.24616 0.24712 0.24970 Eigenvalues --- 0.24988 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.26518 0.27565 0.28886 0.29010 Eigenvalues --- 0.30733 0.31174 0.32836 0.33418 0.34480 Eigenvalues --- 0.34534 0.34540 0.34574 0.34633 0.34747 Eigenvalues --- 0.35258 0.35380 0.35492 0.35498 0.35529 Eigenvalues --- 0.35549 0.35604 0.35716 0.35781 0.36025 Eigenvalues --- 0.36115 0.38207 0.39769 0.41900 0.42534 Eigenvalues --- 0.43053 0.43206 0.44957 0.45766 0.45920 Eigenvalues --- 0.46727 0.46806 0.46859 0.47043 0.47221 Eigenvalues --- 0.47804 0.48009 0.48163 0.49505 0.52325 Eigenvalues --- 0.52771 0.53841 0.54207 0.56514 0.59341 Eigenvalues --- 0.62391 0.64701 1.29539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.01631305D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90834 0.09166 Iteration 1 RMS(Cart)= 0.04146067 RMS(Int)= 0.00031490 Iteration 2 RMS(Cart)= 0.00057995 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00047 0.00008 -0.00157 -0.00150 3.28205 R2 3.24600 0.00011 0.00011 -0.00074 -0.00063 3.24537 R3 2.56004 0.00000 0.00012 -0.00102 -0.00090 2.55915 R4 2.53381 0.00049 -0.00031 0.00319 0.00288 2.53669 R5 2.65106 0.00025 -0.00027 0.00266 0.00239 2.65344 R6 1.83739 0.00049 -0.00011 0.00154 0.00143 1.83883 R7 2.54837 -0.00073 -0.00015 0.00035 0.00020 2.54857 R8 2.54522 0.00026 0.00029 -0.00210 -0.00181 2.54341 R9 2.73445 0.00052 -0.00034 0.00375 0.00341 2.73786 R10 2.49288 -0.00002 -0.00003 0.00022 0.00019 2.49307 R11 2.56932 0.00001 -0.00004 0.00033 0.00029 2.56961 R12 2.49154 -0.00049 -0.00040 0.00285 0.00245 2.49399 R13 2.45689 0.00066 -0.00006 0.00119 0.00113 2.45802 R14 2.61020 0.00008 -0.00006 0.00059 0.00053 2.61073 R15 2.18743 0.00002 -0.00005 0.00042 0.00037 2.18780 R16 2.04194 -0.00014 -0.00006 0.00028 0.00021 2.04216 R17 2.04408 -0.00010 0.00002 -0.00031 -0.00029 2.04378 R18 2.93039 0.00024 -0.00001 0.00064 0.00063 2.93103 R19 2.06258 -0.00005 0.00010 -0.00095 -0.00085 2.06173 R20 2.06294 -0.00013 0.00004 -0.00061 -0.00057 2.06237 R21 2.94733 0.00075 0.00013 0.00078 0.00091 2.94824 R22 2.88151 -0.00082 -0.00014 -0.00069 -0.00083 2.88069 R23 2.89988 0.00002 -0.00000 0.00008 0.00007 2.89995 R24 2.84642 0.00085 0.00002 0.00164 0.00166 2.84808 R25 2.06604 0.00023 0.00008 -0.00019 -0.00011 2.06592 R26 2.06299 0.00000 -0.00003 0.00023 0.00020 2.06319 R27 2.06388 0.00007 0.00005 -0.00029 -0.00024 2.06364 R28 2.06440 -0.00004 -0.00001 -0.00002 -0.00003 2.06437 R29 2.58295 -0.00023 -0.00003 -0.00009 -0.00012 2.58283 R30 2.04047 -0.00005 -0.00004 0.00026 0.00021 2.04068 R31 2.78593 0.00013 0.00000 0.00023 0.00023 2.78616 R32 2.71830 0.00010 0.00008 -0.00048 -0.00040 2.71790 R33 2.64677 -0.00009 -0.00013 0.00096 0.00083 2.64760 R34 2.64582 -0.00012 -0.00015 0.00105 0.00091 2.64672 R35 2.61855 0.00015 0.00000 0.00018 0.00019 2.61874 R36 2.05019 -0.00003 0.00004 -0.00035 -0.00032 2.04988 R37 2.64528 -0.00019 -0.00011 0.00066 0.00055 2.64582 R38 2.04875 -0.00005 0.00000 -0.00013 -0.00012 2.04863 R39 2.64335 -0.00013 -0.00009 0.00057 0.00048 2.64382 R40 2.62063 0.00017 0.00002 0.00008 0.00010 2.62073 R41 2.04894 -0.00006 -0.00001 -0.00007 -0.00008 2.04886 R42 2.04818 -0.00001 0.00001 -0.00006 -0.00006 2.04812 R43 2.63497 -0.00030 -0.00007 0.00016 0.00009 2.63506 R44 2.63564 -0.00019 -0.00002 -0.00016 -0.00017 2.63547 R45 2.62068 -0.00017 0.00002 -0.00041 -0.00039 2.62029 R46 2.04525 0.00006 0.00002 -0.00002 -0.00000 2.04525 R47 2.61914 -0.00007 0.00001 -0.00018 -0.00017 2.61897 R48 2.62869 0.00014 0.00002 0.00008 0.00010 2.62878 R49 2.04723 -0.00003 -0.00001 0.00004 0.00003 2.04726 R50 2.61654 -0.00001 -0.00004 0.00031 0.00028 2.61682 R51 2.04783 -0.00001 0.00001 -0.00009 -0.00008 2.04775 A1 1.56116 0.00032 -0.00005 0.00122 0.00117 1.56233 A2 1.87418 -0.00019 0.00037 -0.00387 -0.00350 1.87068 A3 1.91214 0.00053 0.00014 0.00027 0.00040 1.91254 A4 2.10440 -0.00028 -0.00039 0.00267 0.00227 2.10667 A5 2.26335 -0.00024 0.00024 -0.00248 -0.00225 2.26110 A6 1.79202 -0.00102 -0.00046 0.00089 0.00043 1.79246 A7 1.78922 -0.00094 -0.00032 0.00002 -0.00030 1.78892 A8 1.95458 0.00048 0.00016 0.00014 0.00029 1.95488 A9 2.00486 0.00121 0.00053 -0.00097 -0.00044 2.00442 A10 2.12564 -0.00065 -0.00026 0.00028 0.00001 2.12565 A11 2.15267 -0.00056 -0.00027 0.00069 0.00042 2.15309 A12 1.92649 0.00023 0.00010 -0.00019 -0.00009 1.92640 A13 2.14164 0.00013 0.00005 0.00029 0.00033 2.14198 A14 2.21503 -0.00036 -0.00015 -0.00012 -0.00027 2.21476 A15 1.94236 0.00090 0.00011 0.00190 0.00200 1.94437 A16 1.90880 -0.00037 0.00025 -0.00223 -0.00198 1.90682 A17 1.85743 -0.00038 -0.00036 0.00039 0.00003 1.85746 A18 1.92848 0.00004 -0.00010 0.00270 0.00261 1.93108 A19 1.92074 -0.00039 -0.00006 -0.00180 -0.00186 1.91888 A20 1.90442 0.00017 0.00016 -0.00114 -0.00097 1.90345 A21 1.91711 -0.00044 0.00013 -0.00100 -0.00087 1.91624 A22 1.92621 0.00110 0.00029 0.00367 0.00396 1.93016 A23 1.86666 -0.00045 -0.00037 -0.00043 -0.00080 1.86585 A24 1.92119 -0.00013 0.00027 -0.00159 -0.00132 1.91986 A25 1.90270 0.00093 -0.00006 0.00287 0.00281 1.90551 A26 1.92913 -0.00101 -0.00027 -0.00348 -0.00374 1.92539 A27 1.93551 -0.00025 -0.00008 0.00165 0.00156 1.93708 A28 1.92457 0.00123 0.00045 0.00381 0.00425 1.92882 A29 1.88997 -0.00044 -0.00020 -0.00239 -0.00258 1.88739 A30 1.91182 -0.00044 -0.00007 0.00126 0.00117 1.91299 A31 1.91170 0.00024 0.00001 -0.00203 -0.00202 1.90968 A32 1.88953 -0.00034 -0.00011 -0.00249 -0.00259 1.88695 A33 1.91452 0.00004 -0.00018 0.00172 0.00154 1.91606 A34 1.92620 0.00005 0.00019 -0.00136 -0.00117 1.92503 A35 1.92823 -0.00006 -0.00005 0.00016 0.00010 1.92833 A36 1.90173 -0.00004 0.00007 -0.00070 -0.00063 1.90111 A37 1.89811 0.00001 -0.00010 0.00087 0.00077 1.89888 A38 1.89453 0.00000 0.00008 -0.00070 -0.00062 1.89391 A39 1.98782 -0.00055 -0.00006 -0.00084 -0.00091 1.98691 A40 2.12937 -0.00033 -0.00019 0.00061 0.00041 2.12978 A41 2.16590 0.00088 0.00025 0.00015 0.00040 2.16630 A42 1.92576 0.00010 0.00007 -0.00047 -0.00040 1.92536 A43 2.11283 -0.00012 0.00009 -0.00111 -0.00102 2.11181 A44 2.24429 0.00001 -0.00017 0.00159 0.00143 2.24572 A45 1.99539 -0.00035 -0.00011 -0.00005 -0.00016 1.99523 A46 2.08391 0.00023 0.00004 0.00028 0.00032 2.08423 A47 2.20379 0.00012 0.00007 -0.00022 -0.00016 2.20364 A48 2.11176 -0.00006 0.00009 -0.00092 -0.00083 2.11093 A49 2.09002 0.00015 0.00003 0.00016 0.00019 2.09021 A50 2.08140 -0.00008 -0.00012 0.00075 0.00064 2.08204 A51 2.10541 0.00004 0.00007 -0.00046 -0.00039 2.10502 A52 2.09684 -0.00001 -0.00015 0.00123 0.00108 2.09791 A53 2.08076 -0.00003 0.00008 -0.00074 -0.00066 2.08010 A54 2.08747 0.00001 0.00013 -0.00108 -0.00095 2.08652 A55 2.10452 -0.00001 0.00013 -0.00116 -0.00103 2.10349 A56 2.09115 0.00001 -0.00026 0.00224 0.00198 2.09313 A57 2.09043 0.00005 0.00011 -0.00076 -0.00065 2.08978 A58 2.09334 -0.00005 0.00017 -0.00153 -0.00137 2.09197 A59 2.09941 0.00000 -0.00027 0.00229 0.00202 2.10143 A60 2.08847 -0.00002 0.00020 -0.00172 -0.00152 2.08696 A61 2.09101 0.00002 -0.00026 0.00228 0.00202 2.09302 A62 2.10370 -0.00000 0.00007 -0.00056 -0.00050 2.10320 A63 2.10414 0.00005 -0.00001 0.00022 0.00021 2.10435 A64 2.08162 0.00006 -0.00017 0.00171 0.00154 2.08317 A65 2.09741 -0.00011 0.00018 -0.00194 -0.00176 2.09565 A66 2.10586 -0.00011 -0.00017 0.00121 0.00104 2.10690 A67 2.12965 -0.00015 0.00003 -0.00058 -0.00055 2.12910 A68 2.04705 0.00026 0.00012 -0.00035 -0.00023 2.04681 A69 2.08864 -0.00014 -0.00001 -0.00045 -0.00046 2.08819 A70 2.09293 0.00008 -0.00013 0.00141 0.00128 2.09421 A71 2.10157 0.00005 0.00013 -0.00095 -0.00082 2.10076 A72 2.07071 -0.00013 0.00013 -0.00143 -0.00130 2.06941 A73 2.07334 0.00001 -0.00002 0.00020 0.00018 2.07352 A74 2.13913 0.00012 -0.00011 0.00123 0.00112 2.14025 A75 2.06421 -0.00007 0.00009 -0.00088 -0.00079 2.06342 A76 2.09383 0.00011 -0.00018 0.00191 0.00172 2.09555 A77 2.12514 -0.00004 0.00009 -0.00102 -0.00093 2.12421 A78 2.07834 -0.00005 -0.00000 -0.00004 -0.00005 2.07829 A79 2.12548 -0.00001 0.00011 -0.00106 -0.00095 2.12453 A80 2.07937 0.00006 -0.00011 0.00110 0.00099 2.08036 A81 2.07968 -0.00008 0.00010 -0.00104 -0.00094 2.07874 A82 2.05442 0.00020 -0.00000 0.00059 0.00059 2.05501 A83 2.14900 -0.00012 -0.00010 0.00050 0.00040 2.14939 A84 3.14221 -0.00017 -0.00024 -0.00511 -0.00534 3.13686 A85 3.14068 0.00018 0.00033 0.00454 0.00487 3.14556 D1 -0.00270 0.00007 0.00010 0.00317 0.00326 0.00056 D2 3.12461 -0.00011 -0.00041 -0.00271 -0.00311 3.12150 D3 0.00832 -0.00004 -0.00005 -0.00205 -0.00210 0.00622 D4 -3.10905 -0.00002 0.00016 -0.00274 -0.00258 -3.11163 D5 1.13532 0.00020 -0.00272 0.03645 0.03373 1.16906 D6 -0.98607 -0.00006 -0.00333 0.03671 0.03338 -0.95269 D7 -3.08535 0.00081 -0.00294 0.03909 0.03615 -3.04920 D8 0.00861 0.00001 0.00014 -0.00154 -0.00140 0.00722 D9 3.07121 0.00008 -0.00005 0.00374 0.00370 3.07491 D10 -0.01035 -0.00004 -0.00022 0.00134 0.00112 -0.00923 D11 3.13703 0.00004 -0.00044 0.00535 0.00491 -3.14124 D12 -3.06354 -0.00013 0.00003 -0.00488 -0.00485 -3.06839 D13 0.08383 -0.00005 -0.00019 -0.00087 -0.00106 0.08278 D14 -1.58693 0.00020 -0.00027 0.00685 0.00658 -1.58035 D15 2.56066 -0.00019 -0.00039 0.00371 0.00331 2.56398 D16 0.50569 0.00001 -0.00051 0.00598 0.00547 0.51116 D17 1.45789 0.00034 -0.00052 0.01353 0.01301 1.47090 D18 -0.67770 -0.00005 -0.00064 0.01038 0.00974 -0.66796 D19 -2.73267 0.00014 -0.00076 0.01266 0.01190 -2.72078 D20 -0.00440 0.00003 -0.00003 0.00131 0.00128 -0.00312 D21 3.13061 0.00000 -0.00004 0.00050 0.00046 3.13106 D22 -0.00154 -0.00005 -0.00010 -0.00054 -0.00064 -0.00218 D23 -3.13643 -0.00002 -0.00008 0.00029 0.00020 -3.13623 D24 0.00704 0.00005 0.00018 -0.00049 -0.00031 0.00674 D25 -3.14064 -0.00004 0.00042 -0.00471 -0.00429 3.13825 D26 -0.00373 -0.00008 -0.00012 -0.00334 -0.00346 -0.00719 D27 -3.13070 0.00012 0.00040 0.00267 0.00307 -3.12762 D28 0.01052 0.00004 0.00008 0.00172 0.00180 0.01232 D29 3.13809 0.00003 -0.00004 0.00219 0.00215 3.14024 D30 0.93903 -0.00063 -0.00431 0.00161 -0.00270 0.93633 D31 3.06343 0.00037 -0.00369 0.00450 0.00080 3.06423 D32 -1.10103 -0.00037 -0.00390 0.00104 -0.00286 -1.10389 D33 3.06322 -0.00046 -0.00399 0.00194 -0.00205 3.06117 D34 -1.09556 0.00054 -0.00337 0.00482 0.00145 -1.09411 D35 1.02316 -0.00020 -0.00358 0.00136 -0.00221 1.02095 D36 -1.11565 -0.00048 -0.00389 0.00110 -0.00280 -1.11845 D37 1.00875 0.00052 -0.00327 0.00398 0.00071 1.00945 D38 3.12747 -0.00022 -0.00348 0.00052 -0.00296 3.12451 D39 -1.00082 0.00024 0.00105 0.02479 0.02584 -0.97499 D40 1.11992 0.00035 0.00120 0.03005 0.03126 1.15117 D41 -3.09879 0.00038 0.00121 0.02780 0.02901 -3.06977 D42 -3.11981 0.00016 0.00052 0.02469 0.02521 -3.09460 D43 -0.99907 0.00027 0.00067 0.02996 0.03063 -0.96844 D44 1.06541 0.00029 0.00068 0.02771 0.02839 1.09380 D45 1.06051 -0.00026 0.00060 0.02438 0.02497 1.08548 D46 -3.10194 -0.00015 0.00075 0.02965 0.03040 -3.07154 D47 -1.03746 -0.00013 0.00076 0.02740 0.02815 -1.00930 D48 -0.02290 0.00002 -0.00162 -0.02625 -0.02787 -0.05078 D49 -3.12540 -0.00014 -0.00139 -0.03523 -0.03662 3.12116 D50 2.04899 -0.00025 -0.00171 -0.02614 -0.02785 2.02114 D51 -1.05351 -0.00042 -0.00148 -0.03512 -0.03660 -1.09011 D52 -2.12031 -0.00045 -0.00159 -0.02844 -0.03004 -2.15035 D53 1.06038 -0.00061 -0.00136 -0.03742 -0.03879 1.02159 D54 1.01002 0.00053 -0.00026 0.00644 0.00618 1.01620 D55 3.10554 0.00055 -0.00017 0.00582 0.00564 3.11119 D56 -1.08229 0.00054 0.00001 0.00417 0.00418 -1.07811 D57 -1.11819 -0.00055 -0.00072 -0.00028 -0.00100 -1.11918 D58 0.97734 -0.00054 -0.00063 -0.00090 -0.00153 0.97581 D59 3.07269 -0.00055 -0.00044 -0.00255 -0.00299 3.06969 D60 3.09501 -0.00001 -0.00055 0.00321 0.00266 3.09767 D61 -1.09266 -0.00000 -0.00046 0.00259 0.00212 -1.09053 D62 1.00270 -0.00001 -0.00028 0.00094 0.00066 1.00336 D63 2.37826 -0.00002 -0.00101 0.00595 0.00494 2.38320 D64 -0.77910 -0.00023 -0.00157 -0.00055 -0.00212 -0.78121 D65 -1.77017 0.00018 -0.00087 0.01134 0.01048 -1.75969 D66 1.35565 -0.00004 -0.00143 0.00485 0.00342 1.35907 D67 0.31351 0.00001 -0.00096 0.00814 0.00718 0.32069 D68 -2.84385 -0.00020 -0.00152 0.00165 0.00012 -2.84372 D69 -0.01234 0.00002 -0.00000 0.00068 0.00068 -0.01166 D70 -3.13878 0.00002 0.00012 0.00017 0.00029 -3.13849 D71 3.10271 -0.00001 -0.00023 0.00139 0.00116 3.10387 D72 -0.02374 -0.00000 -0.00010 0.00088 0.00077 -0.02296 D73 2.84773 0.00002 -0.00013 0.00186 0.00174 2.84947 D74 -0.29632 0.00002 -0.00018 0.00235 0.00216 -0.29416 D75 -0.30971 0.00000 -0.00026 0.00239 0.00213 -0.30757 D76 2.82943 0.00000 -0.00032 0.00288 0.00256 2.83199 D77 3.12585 0.00001 -0.00009 0.00111 0.00102 3.12687 D78 -0.03611 0.00001 -0.00029 0.00275 0.00246 -0.03365 D79 -0.01329 0.00001 -0.00003 0.00063 0.00060 -0.01270 D80 3.10793 0.00001 -0.00023 0.00227 0.00203 3.10996 D81 -3.12936 -0.00001 0.00011 -0.00122 -0.00111 -3.13047 D82 0.00533 -0.00002 0.00016 -0.00183 -0.00167 0.00365 D83 0.00981 -0.00001 0.00005 -0.00074 -0.00069 0.00912 D84 -3.13868 -0.00002 0.00010 -0.00135 -0.00125 -3.13993 D85 0.00723 -0.00000 -0.00002 0.00011 0.00009 0.00732 D86 3.13897 -0.00001 -0.00008 0.00047 0.00039 3.13936 D87 -3.11418 -0.00000 0.00018 -0.00153 -0.00135 -3.11553 D88 0.01756 -0.00001 0.00012 -0.00117 -0.00105 0.01651 D89 3.14051 -0.00002 0.00005 -0.00088 -0.00083 3.13968 D90 0.00242 -0.00001 0.00006 -0.00076 -0.00070 0.00172 D91 0.00869 -0.00001 0.00010 -0.00121 -0.00111 0.00758 D92 -3.12941 -0.00000 0.00012 -0.00109 -0.00098 -3.13038 D93 3.13925 0.00002 -0.00003 0.00076 0.00074 3.13999 D94 0.00068 0.00001 -0.00011 0.00128 0.00118 0.00186 D95 -0.00584 0.00001 -0.00004 0.00064 0.00060 -0.00524 D96 3.13877 0.00000 -0.00012 0.00116 0.00104 3.13982 D97 -0.00035 -0.00000 -0.00002 0.00011 0.00009 -0.00025 D98 -3.13497 0.00001 -0.00006 0.00071 0.00065 -3.13433 D99 3.13820 0.00000 0.00006 -0.00041 -0.00034 3.13786 D100 0.00357 0.00001 0.00002 0.00019 0.00021 0.00378 D101 -3.10592 -0.00001 0.00020 -0.00318 -0.00298 -3.10890 D102 0.02620 -0.00008 -0.00021 -0.00194 -0.00215 0.02405 D103 -0.00162 0.00014 -0.00003 0.00538 0.00536 0.00374 D104 3.13049 0.00007 -0.00043 0.00662 0.00619 3.13669 D105 -0.02462 -0.00013 -0.00027 -0.00015 -0.00042 -0.02504 D106 3.10271 0.00004 -0.00019 0.00401 0.00381 3.10652 D107 -3.12838 -0.00028 -0.00003 -0.00888 -0.00891 -3.13728 D108 -0.00104 -0.00011 0.00004 -0.00472 -0.00468 -0.00572 D109 -3.14147 -0.00004 0.00006 -0.00214 -0.00208 3.13964 D110 0.00323 -0.00007 0.00000 -0.00258 -0.00258 0.00065 D111 0.00965 0.00002 0.00047 -0.00340 -0.00293 0.00672 D112 -3.12884 -0.00000 0.00041 -0.00384 -0.00343 -3.13227 D113 -3.14055 -0.00006 -0.00005 -0.00168 -0.00173 3.14090 D114 -0.00069 0.00000 -0.00010 0.00078 0.00068 -0.00001 D115 -0.00207 -0.00003 0.00001 -0.00125 -0.00123 -0.00330 D116 3.13780 0.00003 -0.00004 0.00121 0.00118 3.13898 D117 -0.00061 0.00006 0.00000 0.00203 0.00203 0.00142 D118 3.14002 0.00009 0.00003 0.00288 0.00290 -3.14026 D119 -3.14044 -0.00000 0.00005 -0.00048 -0.00043 -3.14087 D120 0.00019 0.00003 0.00008 0.00037 0.00044 0.00064 D121 3.12971 0.00017 0.00005 0.00508 0.00513 3.13484 D122 0.00218 0.00001 -0.00003 0.00100 0.00097 0.00315 D123 -0.01095 0.00014 0.00002 0.00426 0.00428 -0.00667 D124 -3.13848 -0.00002 -0.00005 0.00017 0.00012 -3.13836 Item Value Threshold Converged? Maximum Force 0.001232 0.000002 NO RMS Force 0.000310 0.000001 NO Maximum Displacement 0.194859 0.000006 NO RMS Displacement 0.041415 0.000004 NO Predicted change in Energy=-1.027585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974450 7.881733 6.614036 2 9 0 -2.052545 10.760493 2.926790 3 9 0 2.303936 9.667705 -0.099671 4 8 0 1.115251 8.365010 4.365457 5 7 0 1.179089 11.099563 5.072331 6 7 0 2.226734 10.795216 5.865209 7 7 0 2.773933 12.458596 4.440181 8 7 0 -0.476555 7.354679 6.482390 9 7 0 3.694201 4.333366 12.111378 10 6 0 3.156608 11.635034 5.452260 11 6 0 1.525745 12.087128 4.226148 12 6 0 -0.050182 10.336264 5.145309 13 6 0 -0.034877 9.142552 4.155096 14 6 0 -1.321662 8.279850 4.339387 15 6 0 -1.298489 7.054168 3.416278 16 6 0 -1.456266 7.831543 5.771998 17 6 0 -2.210767 7.215811 8.000654 18 6 0 -0.882451 7.006326 7.756185 19 6 0 2.926283 4.789794 11.374954 20 6 0 0.100238 6.445174 8.701282 21 6 0 -0.164920 6.403764 10.076390 22 6 0 0.756414 5.858935 10.956548 23 6 0 1.966172 5.354002 10.464778 24 6 0 2.247676 5.399168 9.095084 25 6 0 1.316813 5.942764 8.222564 26 6 0 0.045176 9.675721 2.729228 27 6 0 1.156240 9.408413 1.930185 28 6 0 1.223468 9.936914 0.650022 29 6 0 0.222172 10.732968 0.116712 30 6 0 -0.892482 11.003584 0.903764 31 6 0 -0.959090 10.473309 2.181235 32 1 0 4.140363 11.659723 5.898858 33 1 0 0.842729 12.496832 3.494487 34 1 0 1.027716 7.953857 5.243036 35 1 0 -2.186606 8.902329 4.095330 36 1 0 -2.774654 6.998315 8.895568 37 1 0 -1.089649 6.815363 10.466443 38 1 0 0.550672 5.829488 12.020525 39 1 0 3.187648 5.007406 8.722943 40 1 0 1.523673 5.975688 7.159179 41 1 0 1.963739 8.797964 2.313161 42 1 0 0.318793 11.126269 -0.888101 43 1 0 -1.709005 11.618056 0.543272 44 1 0 -0.895401 10.995052 4.940544 45 1 0 -0.124862 9.968803 6.170227 46 1 0 -0.412452 6.451269 3.624755 47 1 0 -2.188830 6.442467 3.576413 48 1 0 -1.274647 7.364581 2.369163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.767908 0.000000 3 F 8.724959 5.415956 0.000000 4 O 4.692048 4.224101 4.800766 0.000000 5 N 5.475689 3.893813 5.483166 2.825160 0.000000 6 N 6.008448 5.191122 6.070999 3.064401 1.348645 7 N 7.662717 5.335617 5.349788 4.417495 2.188633 8 N 2.556286 5.169681 7.510309 2.834787 4.330540 9 N 9.342515 12.597210 13.397676 9.105187 10.082430 10 C 7.281955 5.854750 5.951586 4.005164 2.083664 11 C 6.605991 4.031433 5.017160 3.747276 1.345913 12 C 4.090627 3.018485 5.787802 2.419141 1.448813 13 C 4.034494 2.863119 4.883531 1.404142 2.478896 14 C 2.839759 2.946728 5.897147 2.438540 3.839498 15 C 3.703966 3.813796 5.671855 2.906094 5.024552 16 C 1.736787 4.126682 7.210208 2.979202 4.256124 17 C 1.717374 6.191437 9.592163 5.059418 5.928721 18 C 2.539155 6.227836 8.885408 4.163397 5.311084 19 C 8.188106 11.480830 12.483924 8.074346 9.087845 20 C 3.984220 7.523378 9.627968 4.849268 5.999712 21 C 4.697419 8.582598 10.968171 6.172526 6.992674 22 C 6.071942 9.817970 11.795827 7.060571 7.890934 23 C 6.754805 10.109475 11.416204 6.855068 7.918930 24 C 6.292006 9.234910 10.137411 5.696313 7.058252 25 C 4.976134 7.912541 9.171106 4.559077 6.044461 26 C 5.237201 2.369852 3.620045 2.353777 2.967022 27 C 6.428982 3.621829 2.346221 2.649702 3.568416 28 C 7.577318 4.073600 1.342357 4.035722 4.572805 29 C 7.782233 3.615472 2.348477 4.945366 5.060459 30 C 6.832843 2.344669 3.606736 4.793368 4.655918 31 C 5.516128 1.354242 4.061880 3.676770 3.649992 32 H 8.087352 6.927764 6.582017 4.728399 3.125071 33 H 6.752894 3.423414 4.801776 4.231407 2.134266 34 H 4.231097 4.767621 5.754175 0.973064 3.153969 35 H 2.829522 2.199142 6.192640 3.356179 4.136456 36 H 2.454738 7.092372 10.669210 6.125449 6.860719 37 H 4.419351 8.563736 11.458404 6.669709 7.252446 38 H 6.772616 10.667126 12.833745 8.083792 8.743340 39 H 7.119038 9.703248 10.016879 5.878437 7.380762 40 H 4.915618 7.320984 8.181119 3.698723 5.543263 41 H 6.612316 4.512051 2.587266 2.262587 3.677779 42 H 8.812180 4.506710 2.586469 5.988219 6.022257 43 H 7.239864 2.556285 4.507875 5.759152 5.396508 44 H 4.100704 2.334353 6.115666 3.360143 2.081298 45 H 3.559913 3.855206 6.730627 2.714263 2.045552 46 H 4.188778 4.663311 5.620994 2.558304 5.122023 47 H 3.451932 4.368744 6.640836 3.903294 5.938787 48 H 4.601709 3.528214 4.919937 3.270728 5.222838 6 7 8 9 10 6 N 0.000000 7 N 2.257646 0.000000 8 N 4.418821 6.386412 0.000000 9 N 9.106239 11.212204 7.629485 0.000000 10 C 1.319275 1.359779 5.708107 9.896828 0.000000 11 C 2.201578 1.319762 5.612122 11.269423 2.089846 12 C 2.431715 3.602378 3.295365 9.928812 3.473402 13 C 3.281869 4.355093 2.967805 10.016822 4.252138 14 C 4.609372 5.852007 2.482460 10.056712 5.705318 15 C 5.693847 6.844037 3.188561 10.389151 6.706523 16 C 4.728270 6.409208 1.300727 8.885510 5.987269 17 C 6.087995 8.062940 2.309091 7.750819 7.404901 18 C 5.253428 7.354745 1.381541 6.859895 6.561022 19 C 8.179960 10.340446 6.488076 1.157732 9.054760 20 C 5.611431 7.840082 2.466450 5.385634 6.843405 21 C 6.537500 8.778651 3.730710 4.829134 7.731838 22 C 7.242268 9.491520 4.876018 3.505935 8.331953 23 C 7.129568 9.350054 5.082228 2.595972 8.123659 24 C 6.288868 8.472343 4.251074 3.510896 7.278898 25 C 5.470957 7.673701 2.870170 4.833737 6.592524 26 C 3.980809 4.256509 4.443609 11.396529 4.575459 27 C 4.307388 4.268563 5.254180 11.655644 4.622156 28 C 5.379721 4.809171 6.601101 12.994882 5.448131 29 C 6.088297 5.308640 7.240366 14.031461 6.155706 30 C 5.864202 5.297727 6.678964 13.825342 6.122310 31 C 4.881062 4.793711 5.334663 12.568204 5.384068 32 H 2.100114 2.152456 6.339546 9.616131 1.080663 33 H 3.229751 2.150662 6.091782 12.207533 3.151128 34 H 3.146118 4.897604 2.039079 8.209276 4.257584 35 H 5.117916 6.113338 3.319270 10.941496 6.152956 36 H 6.972332 8.969502 3.351371 7.699965 8.278611 37 H 6.928851 9.115327 4.066869 5.634833 8.148739 38 H 8.084278 10.312594 5.835439 3.482586 9.145347 39 H 6.526005 8.604269 4.894502 3.491764 7.390791 40 H 5.039494 7.140322 2.522017 5.650902 6.132556 41 H 4.083531 4.310552 5.041882 10.905603 4.396117 42 H 7.025456 6.016095 8.317548 15.050693 6.965071 43 H 6.670092 5.999095 7.414070 14.699742 6.911776 44 H 3.262310 3.982002 3.975555 10.810336 4.134031 45 H 2.511175 4.194657 2.656083 9.035523 3.749647 46 H 5.554711 6.848792 2.997722 9.662964 6.553578 47 H 6.609252 7.846586 3.494097 10.578467 7.684742 48 H 6.020902 6.828551 4.189950 11.348501 6.883189 11 12 13 14 15 11 C 0.000000 12 C 2.528621 0.000000 13 C 3.333334 1.551033 0.000000 14 C 4.755619 2.548531 1.560139 0.000000 15 C 5.827768 3.914074 2.550278 1.534589 0.000000 16 C 5.421444 2.939973 2.520608 1.507140 2.485683 17 C 7.206813 4.749563 4.820285 3.915043 4.677059 18 C 6.638910 4.312521 4.271965 3.672776 4.360065 19 C 10.311063 8.856137 8.935397 8.928871 9.290673 20 C 7.341018 5.273344 5.287903 4.941049 5.500780 21 C 8.329724 6.308192 6.525304 6.145808 6.787127 22 C 9.202203 7.380215 7.593947 7.346159 7.906129 23 C 9.189639 7.562101 7.626886 7.542603 7.951724 24 C 8.304008 6.727243 6.605033 6.607206 6.896604 25 C 7.332681 5.535433 5.348832 5.244291 5.583494 26 C 3.201209 2.506563 1.524394 2.531663 3.024899 27 C 3.547322 3.557159 2.537650 3.635644 3.711689 28 C 4.183715 4.689272 3.807885 4.778595 4.724687 29 C 4.518906 5.051567 4.347878 5.121737 5.170408 30 C 4.249720 4.375555 3.843187 4.405272 4.698452 31 C 3.600068 3.103326 2.553667 3.098442 3.651171 32 H 3.133187 4.458704 5.177787 6.609781 7.546883 33 H 1.081524 2.861914 3.529559 4.814704 5.849232 34 H 4.285560 2.616730 1.930211 2.538195 3.091555 35 H 4.893016 2.779016 2.165922 1.093239 2.159992 36 H 8.135904 5.712189 5.880154 4.950990 5.674928 37 H 8.577475 6.464650 6.808924 6.303917 7.057298 38 H 10.042965 8.242613 8.554779 8.277065 8.885511 39 H 8.550179 7.188862 6.953368 7.089311 7.243987 40 H 6.778818 5.054435 4.634935 4.621290 4.810095 41 H 3.830139 3.800435 2.739695 3.894599 3.860029 42 H 5.341866 6.096088 5.430843 6.174126 6.142092 43 H 4.924146 5.057018 4.687867 5.069925 5.408490 44 H 2.750444 1.091020 2.188420 2.813433 4.244576 45 H 3.315305 1.091358 2.179803 2.763488 4.178125 46 H 5.990091 4.187662 2.768904 2.163578 1.091792 47 H 6.788403 4.711359 3.502120 2.170273 1.092029 48 H 5.795951 4.247023 2.808518 2.172950 1.092417 16 17 18 19 20 16 C 0.000000 17 C 2.432140 0.000000 18 C 2.224241 1.366775 0.000000 19 C 7.736414 6.607628 5.702188 0.000000 20 C 3.595196 2.534859 1.474373 4.227923 0.000000 21 C 4.715286 3.025490 2.502255 3.721116 1.401052 22 C 5.972160 4.402566 3.774216 2.454884 2.420840 23 C 6.314545 5.194715 4.263953 1.438251 2.789674 24 C 5.538822 4.937174 3.764745 2.455534 2.420888 25 C 4.154844 3.756822 2.487053 3.722539 1.400586 26 C 3.861835 6.239260 5.766842 10.340292 6.790059 27 C 4.906245 7.279755 6.623335 10.661536 7.466169 28 C 6.152089 8.557462 7.969994 12.017346 8.847411 29 C 6.574015 8.969176 8.571441 13.014666 9.596608 30 C 5.837756 8.151744 7.933085 12.760877 9.086577 31 C 4.485498 6.785545 6.565510 11.485771 7.736864 32 H 6.781837 8.031361 7.094535 8.868909 7.167127 33 H 5.677795 7.584099 7.161283 11.217905 8.017766 34 H 2.542623 4.317052 3.295826 7.156554 3.885332 35 H 2.119244 4.253996 4.324062 9.800383 5.699304 36 H 3.491290 1.079882 2.208776 6.597393 2.934061 37 H 4.817141 2.738135 2.724866 4.588685 2.160709 38 H 6.861496 5.070188 4.650095 2.672312 3.405780 39 H 6.184640 5.877214 4.636378 2.673729 3.405839 40 H 3.774719 4.023932 2.684783 4.598524 2.150504 41 H 4.959230 7.230303 6.398224 9.955300 7.058069 42 H 7.639566 10.034955 9.650938 14.047507 10.673176 43 H 6.460738 8.674334 8.601010 13.617504 9.827777 44 H 3.318685 5.037571 4.882411 9.721735 5.986304 45 H 2.549334 3.909019 3.444630 7.951151 4.344292 46 H 2.757781 4.792385 4.194962 8.600770 5.102354 47 H 2.699402 4.491374 4.415321 9.471692 5.612853 48 H 3.439524 5.710704 5.413149 10.265555 6.544567 21 22 23 24 25 21 C 0.000000 22 C 1.385776 0.000000 23 C 2.407156 1.400110 0.000000 24 C 2.791558 2.429052 1.399051 0.000000 25 C 2.417587 2.792086 2.407453 1.386829 0.000000 26 C 8.045535 9.097390 9.066764 7.978975 6.762305 27 C 8.782598 9.707414 9.483328 8.282576 7.185439 28 C 10.162047 11.093806 10.857446 9.641537 8.561854 29 C 10.866785 11.897212 11.792255 10.637822 9.478878 30 C 10.287116 11.412481 11.467461 10.409986 9.168299 31 C 8.917700 10.061885 10.167672 9.155959 7.886903 32 H 7.975735 8.407169 8.083121 7.279607 6.786433 33 H 9.025645 9.987566 10.043261 9.149721 8.095386 34 H 5.214066 6.091512 5.908175 4.780483 3.606336 35 H 6.789928 8.062253 8.390832 7.545366 6.169849 36 H 2.925498 4.244321 5.257529 5.274550 4.278694 37 H 1.084748 2.136096 3.387273 3.876077 3.404039 38 H 2.149774 1.084087 2.156404 3.409282 3.876121 39 H 3.875738 3.409544 2.155486 1.084211 2.150650 40 H 3.397752 3.875865 3.392534 2.145760 1.083819 41 H 8.398280 9.208890 8.849279 7.591239 6.594825 42 H 11.948058 12.970429 12.842149 11.669802 10.529434 43 H 10.975126 12.152452 12.295592 11.289969 10.016788 44 H 6.927513 8.080872 8.398048 7.645460 6.418034 45 H 5.288593 6.369971 6.641685 5.921596 4.743364 46 H 6.456557 7.447973 7.324463 6.173144 4.938500 47 H 6.807893 7.967519 8.117781 7.157289 5.841742 48 H 7.845764 8.951836 8.948984 7.842680 6.557403 26 27 28 29 30 26 C 0.000000 27 C 1.394412 0.000000 28 C 2.404099 1.386597 0.000000 29 C 2.823887 2.432203 1.385898 0.000000 30 C 2.444328 2.792020 2.383152 1.391093 0.000000 31 C 1.394631 2.381523 2.719539 2.392709 1.384759 32 H 5.545572 5.451949 6.247130 7.045871 7.121166 33 H 3.029914 3.476156 3.845663 3.860786 3.457252 34 H 3.201473 3.620391 5.006657 5.886557 5.640680 35 H 2.728593 4.014797 4.956724 4.998284 4.034367 36 H 7.289973 8.353267 9.623377 9.999846 9.135299 37 H 8.326702 9.199762 10.557306 11.143851 10.441498 38 H 10.068627 10.723357 12.108343 12.878385 12.346511 39 H 8.221491 8.344881 9.660751 10.753758 10.664951 40 H 5.958243 6.265858 7.625652 8.597787 8.381393 41 H 2.150454 1.082301 2.147381 3.406125 3.874166 42 H 3.906920 3.405156 2.144487 1.083361 2.166338 43 H 3.410018 3.875007 3.381868 2.166745 1.083624 44 H 2.741393 3.973526 4.900800 4.958529 4.036789 45 H 3.457642 4.464663 5.682576 6.111417 5.421775 46 H 3.377644 3.751941 4.865696 5.571540 5.325203 47 H 4.020253 4.764073 5.693743 6.015884 5.443102 48 H 2.685693 3.206114 3.976547 4.319726 3.941546 31 32 33 34 35 31 C 0.000000 32 H 6.421271 0.000000 33 H 3.010951 4.166070 0.000000 34 H 4.435050 4.883863 4.871371 0.000000 35 H 2.763789 7.133475 4.739022 3.542414 0.000000 36 H 7.775226 8.861516 8.514154 5.358365 5.197438 37 H 9.057720 8.466621 9.198985 5.750076 6.793366 38 H 10.984357 9.184352 10.827377 7.118629 8.929937 39 H 9.479741 7.289475 9.430106 5.045457 8.091220 40 H 7.153505 6.383082 7.511256 2.798344 5.631924 41 H 3.371516 5.077852 4.041512 3.189486 4.518007 42 H 3.388239 7.807162 4.621691 6.939569 6.004791 43 H 2.134418 7.930898 3.999158 6.557727 4.496709 44 H 2.808924 5.169049 2.714317 3.610920 2.600208 45 H 4.106400 4.596194 3.806146 2.499625 3.113415 46 H 4.308059 7.282010 6.175862 2.636416 3.062149 47 H 4.439197 8.524798 6.771439 3.925315 2.514001 48 H 3.130349 7.760756 5.664772 3.729245 2.485155 36 37 38 39 40 36 H 0.000000 37 H 2.310922 0.000000 38 H 4.710553 2.465315 0.000000 39 H 6.288287 4.960218 4.301570 0.000000 40 H 4.747254 4.297965 4.959919 2.480271 0.000000 41 H 8.307779 8.929159 10.248977 7.546627 5.625192 42 H 11.060272 12.226745 13.955010 11.749170 9.630106 43 H 9.604086 11.041684 13.051475 11.601075 9.276678 44 H 5.928551 6.931312 8.882585 8.174946 5.997355 45 H 4.824177 5.415946 7.198352 6.488801 4.431778 46 H 5.801787 6.884755 8.473676 6.406012 4.057944 47 H 5.380108 6.987113 8.898519 7.579755 5.180421 48 H 6.706575 8.117993 9.941685 8.114116 5.718730 41 42 43 44 45 41 H 0.000000 42 H 4.286600 0.000000 43 H 4.957266 2.530346 0.000000 44 H 4.461504 5.955215 4.515095 0.000000 45 H 4.539832 7.166349 6.073892 1.777368 0.000000 46 H 3.587972 6.538824 6.154046 4.755050 4.351457 47 H 4.938421 6.939601 6.018048 4.925427 4.839718 48 H 3.541874 5.224856 4.649151 4.464991 4.748902 46 47 48 46 H 0.000000 47 H 1.777057 0.000000 48 H 1.775959 1.772985 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2381886 0.0726281 0.0647496 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8425589276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.020202 0.002889 -0.003067 Rot= 1.000000 -0.000018 0.000405 -0.000409 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1649 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2791 2672. Error on total polarization charges = 0.00640 SCF Done: E(RM062X) = -1794.87323914 A.U. after 11 cycles NFock= 11 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 -0.000058075 0.000285649 -0.000215078 2 9 0.000017696 0.001003584 0.000182121 3 9 -0.000575038 0.000138206 0.000304326 4 8 -0.000461638 0.000094174 0.000498531 5 7 0.000716656 -0.000526635 0.000796757 6 7 -0.000354596 -0.001148996 0.000781669 7 7 -0.000561593 0.000493194 -0.000623266 8 7 -0.000157562 -0.000185209 -0.000493054 9 7 -0.000167272 0.000222237 -0.000375047 10 6 -0.002085645 0.000149057 -0.001014646 11 6 0.001491712 0.000650287 0.000264308 12 6 0.001191453 0.000155728 -0.000254358 13 6 -0.000281831 -0.000102066 0.000104115 14 6 -0.000123752 -0.000059712 0.000458607 15 6 0.000104765 0.000008424 0.000206089 16 6 -0.000231870 -0.000486309 0.000012292 17 6 0.000067780 -0.000019525 -0.000152861 18 6 0.000469803 -0.000154096 -0.000006553 19 6 0.000248248 -0.000398261 0.000730561 20 6 0.000242160 -0.000063054 0.000057033 21 6 0.000311420 -0.000207096 -0.000522690 22 6 0.000302834 -0.000076855 -0.000481320 23 6 0.000123311 0.000052046 -0.000049327 24 6 -0.000516576 0.000150106 0.000395768 25 6 -0.000476057 0.000177488 0.000198973 26 6 -0.000161871 -0.000735803 -0.000221584 27 6 -0.000008688 0.000119230 0.000277107 28 6 0.000540107 -0.000016855 -0.000284234 29 6 0.000121010 -0.000097603 -0.000062441 30 6 -0.000000793 -0.000066846 0.000149139 31 6 0.000125579 0.000072109 -0.000122284 32 1 -0.000217244 -0.000035362 -0.000086651 33 1 0.000194099 0.000022385 -0.000206023 34 1 0.000070673 0.000409832 0.000083576 35 1 0.000208994 -0.000388766 0.000242501 36 1 0.000099485 -0.000008098 -0.000114747 37 1 -0.000066419 0.000097453 -0.000075505 38 1 0.000197850 -0.000075599 0.000008149 39 1 -0.000004078 0.000014217 0.000187660 40 1 -0.000124551 0.000089261 0.000013280 41 1 0.000065657 0.000000908 0.000107290 42 1 0.000067804 -0.000036772 0.000064589 43 1 -0.000053640 -0.000014341 0.000053311 44 1 -0.000465829 0.000405228 -0.000565275 45 1 0.000226528 0.000121770 -0.000095246 46 1 -0.000102818 0.000013413 -0.000148534 47 1 -0.000114859 -0.000112951 -0.000015411 48 1 0.000166673 0.000070824 0.000008384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085645 RMS 0.000397245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001796036 RMS 0.000386932 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= 6.76D-05 DEPred=-1.03D-04 R=-6.58D-01 Trust test=-6.58D-01 RLast= 1.38D-01 DXMaxT set to 2.27D-01 ITU= -1 1 0 Eigenvalues --- 0.00229 0.00300 0.00310 0.00609 0.00736 Eigenvalues --- 0.01075 0.01106 0.01205 0.01309 0.01528 Eigenvalues --- 0.01575 0.01668 0.01697 0.01711 0.01793 Eigenvalues --- 0.02019 0.02096 0.02105 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02191 0.02204 0.02209 Eigenvalues --- 0.02214 0.02216 0.02232 0.02242 0.02250 Eigenvalues --- 0.02264 0.02267 0.02283 0.02368 0.02458 Eigenvalues --- 0.02516 0.02551 0.02641 0.04240 0.04531 Eigenvalues --- 0.04762 0.05337 0.05414 0.05591 0.05658 Eigenvalues --- 0.05834 0.06340 0.07410 0.09373 0.12579 Eigenvalues --- 0.15013 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16061 0.16670 Eigenvalues --- 0.17303 0.17693 0.19354 0.21895 0.22046 Eigenvalues --- 0.22393 0.22762 0.23346 0.23531 0.23711 Eigenvalues --- 0.23755 0.24445 0.24651 0.24861 0.24977 Eigenvalues --- 0.24995 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26476 0.27153 0.28030 0.29010 0.29041 Eigenvalues --- 0.30702 0.31558 0.32914 0.33430 0.34499 Eigenvalues --- 0.34534 0.34541 0.34633 0.34725 0.34863 Eigenvalues --- 0.35257 0.35381 0.35493 0.35498 0.35529 Eigenvalues --- 0.35549 0.35606 0.35717 0.35782 0.36026 Eigenvalues --- 0.36146 0.38293 0.39808 0.41892 0.42543 Eigenvalues --- 0.43063 0.43185 0.44759 0.45767 0.46206 Eigenvalues --- 0.46729 0.46761 0.46872 0.47055 0.47243 Eigenvalues --- 0.47806 0.48035 0.48217 0.49539 0.52382 Eigenvalues --- 0.52527 0.53799 0.54178 0.56301 0.59805 Eigenvalues --- 0.62986 0.64901 1.29554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.88231236D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37320 0.33867 0.28813 Iteration 1 RMS(Cart)= 0.06278483 RMS(Int)= 0.00041777 Iteration 2 RMS(Cart)= 0.00115476 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28205 -0.00033 0.00118 -0.00249 -0.00131 3.28074 R2 3.24537 0.00029 0.00073 -0.00082 -0.00009 3.24528 R3 2.55915 0.00030 0.00094 -0.00131 -0.00037 2.55878 R4 2.53669 -0.00066 -0.00279 0.00420 0.00142 2.53811 R5 2.65344 -0.00051 -0.00235 0.00347 0.00112 2.65456 R6 1.83883 -0.00010 -0.00124 0.00209 0.00084 1.83967 R7 2.54857 -0.00114 -0.00059 0.00002 -0.00057 2.54800 R8 2.54341 0.00086 0.00205 -0.00261 -0.00057 2.54284 R9 2.73786 -0.00089 -0.00321 0.00460 0.00139 2.73925 R10 2.49307 -0.00005 -0.00021 0.00030 0.00009 2.49316 R11 2.56961 -0.00009 -0.00031 0.00040 0.00009 2.56970 R12 2.49399 -0.00180 -0.00280 0.00333 0.00053 2.49452 R13 2.45802 -0.00020 -0.00090 0.00152 0.00062 2.45864 R14 2.61073 -0.00033 -0.00051 0.00062 0.00011 2.61084 R15 2.18780 -0.00044 -0.00038 0.00050 0.00012 2.18791 R16 2.04216 -0.00023 -0.00034 0.00024 -0.00009 2.04206 R17 2.04378 0.00002 0.00023 -0.00039 -0.00016 2.04362 R18 2.93103 -0.00044 -0.00042 0.00030 -0.00012 2.93090 R19 2.06173 0.00071 0.00085 -0.00069 0.00016 2.06189 R20 2.06237 -0.00015 0.00049 -0.00100 -0.00050 2.06186 R21 2.94824 0.00025 -0.00016 0.00110 0.00094 2.94917 R22 2.88069 -0.00028 0.00009 -0.00099 -0.00089 2.87979 R23 2.89995 -0.00002 -0.00006 0.00008 0.00002 2.89998 R24 2.84808 -0.00068 -0.00098 0.00136 0.00038 2.84846 R25 2.06592 -0.00044 0.00031 -0.00080 -0.00048 2.06544 R26 2.06319 -0.00012 -0.00021 0.00022 0.00001 2.06320 R27 2.06364 0.00016 0.00031 -0.00030 0.00001 2.06364 R28 2.06437 0.00001 -0.00001 -0.00000 -0.00001 2.06436 R29 2.58283 0.00015 -0.00001 0.00003 0.00001 2.58284 R30 2.04068 -0.00014 -0.00027 0.00026 -0.00001 2.04067 R31 2.78616 0.00010 -0.00014 0.00039 0.00025 2.78641 R32 2.71790 0.00035 0.00050 -0.00045 0.00005 2.71795 R33 2.64760 -0.00051 -0.00093 0.00107 0.00014 2.64774 R34 2.64672 -0.00070 -0.00103 0.00107 0.00004 2.64677 R35 2.61874 0.00018 -0.00011 0.00035 0.00025 2.61898 R36 2.04988 0.00007 0.00031 -0.00044 -0.00013 2.04974 R37 2.64582 -0.00060 -0.00070 0.00059 -0.00011 2.64572 R38 2.04863 -0.00003 0.00009 -0.00019 -0.00010 2.04852 R39 2.64382 -0.00042 -0.00059 0.00057 -0.00001 2.64381 R40 2.62073 0.00025 -0.00000 0.00025 0.00025 2.62097 R41 2.04886 -0.00007 0.00003 -0.00016 -0.00012 2.04874 R42 2.04812 -0.00003 0.00005 -0.00012 -0.00007 2.04805 R43 2.63506 -0.00019 -0.00029 0.00019 -0.00010 2.63496 R44 2.63547 0.00038 0.00006 0.00012 0.00018 2.63565 R45 2.62029 -0.00011 0.00031 -0.00065 -0.00034 2.61995 R46 2.04525 0.00009 0.00005 0.00003 0.00009 2.04534 R47 2.61897 -0.00020 0.00014 -0.00041 -0.00026 2.61870 R48 2.62878 0.00011 -0.00001 0.00015 0.00014 2.62893 R49 2.04726 -0.00007 -0.00005 0.00001 -0.00005 2.04721 R50 2.61682 -0.00013 -0.00029 0.00038 0.00009 2.61691 R51 2.04775 0.00001 0.00008 -0.00011 -0.00004 2.04772 A1 1.56233 -0.00045 -0.00089 0.00107 0.00018 1.56251 A2 1.87068 -0.00024 0.00335 -0.00606 -0.00271 1.86797 A3 1.91254 0.00068 0.00018 0.00108 0.00126 1.91380 A4 2.10667 -0.00041 -0.00266 0.00346 0.00081 2.10748 A5 2.26110 -0.00027 0.00216 -0.00395 -0.00179 2.25931 A6 1.79246 -0.00156 -0.00171 -0.00023 -0.00194 1.79052 A7 1.78892 -0.00099 -0.00080 -0.00102 -0.00182 1.78710 A8 1.95488 0.00005 0.00031 -0.00006 0.00025 1.95512 A9 2.00442 0.00162 0.00195 0.00024 0.00219 2.00662 A10 2.12565 -0.00084 -0.00084 -0.00046 -0.00129 2.12436 A11 2.15309 -0.00078 -0.00111 0.00021 -0.00090 2.15219 A12 1.92640 0.00025 0.00037 -0.00007 0.00030 1.92670 A13 2.14198 0.00010 -0.00006 0.00059 0.00053 2.14251 A14 2.21476 -0.00035 -0.00029 -0.00057 -0.00085 2.21390 A15 1.94437 0.00018 -0.00092 0.00234 0.00142 1.94579 A16 1.90682 -0.00004 0.00202 -0.00386 -0.00184 1.90498 A17 1.85746 -0.00016 -0.00115 0.00101 -0.00015 1.85731 A18 1.93108 -0.00033 -0.00194 0.00248 0.00054 1.93162 A19 1.91888 0.00017 0.00096 -0.00134 -0.00037 1.91851 A20 1.90345 0.00019 0.00112 -0.00077 0.00035 1.90380 A21 1.91624 0.00011 0.00096 -0.00187 -0.00091 1.91533 A22 1.93016 -0.00078 -0.00157 0.00276 0.00119 1.93135 A23 1.86585 0.00025 -0.00067 -0.00033 -0.00101 1.86485 A24 1.91986 0.00091 0.00167 -0.00007 0.00160 1.92147 A25 1.90551 -0.00110 -0.00196 0.00164 -0.00032 1.90519 A26 1.92539 0.00059 0.00150 -0.00215 -0.00065 1.92474 A27 1.93708 0.00008 -0.00123 0.00137 0.00014 1.93722 A28 1.92882 0.00002 -0.00126 0.00357 0.00231 1.93114 A29 1.88739 0.00006 0.00101 -0.00154 -0.00053 1.88685 A30 1.91299 -0.00050 -0.00097 -0.00026 -0.00123 1.91176 A31 1.90968 -0.00005 0.00129 -0.00280 -0.00151 1.90817 A32 1.88695 0.00042 0.00129 -0.00047 0.00081 1.88776 A33 1.91606 0.00017 -0.00154 0.00283 0.00129 1.91735 A34 1.92503 0.00008 0.00133 -0.00175 -0.00042 1.92461 A35 1.92833 -0.00016 -0.00023 -0.00014 -0.00037 1.92796 A36 1.90111 -0.00007 0.00062 -0.00099 -0.00037 1.90073 A37 1.89888 -0.00009 -0.00081 0.00086 0.00005 1.89893 A38 1.89391 0.00006 0.00064 -0.00083 -0.00020 1.89371 A39 1.98691 0.00044 0.00037 -0.00045 -0.00008 1.98683 A40 2.12978 0.00081 -0.00086 0.00215 0.00129 2.13107 A41 2.16630 -0.00125 0.00053 -0.00189 -0.00137 2.16493 A42 1.92536 0.00033 0.00047 -0.00018 0.00029 1.92565 A43 2.11181 -0.00013 0.00093 -0.00176 -0.00083 2.11098 A44 2.24572 -0.00020 -0.00142 0.00197 0.00056 2.24628 A45 1.99523 -0.00037 -0.00025 -0.00039 -0.00065 1.99458 A46 2.08423 0.00027 -0.00006 0.00065 0.00059 2.08482 A47 2.20364 0.00010 0.00031 -0.00025 0.00006 2.20370 A48 2.11093 0.00010 0.00080 -0.00117 -0.00037 2.11056 A49 2.09021 0.00019 -0.00004 0.00043 0.00040 2.09061 A50 2.08204 -0.00029 -0.00076 0.00074 -0.00002 2.08201 A51 2.10502 0.00020 0.00046 -0.00043 0.00004 2.10505 A52 2.09791 -0.00022 -0.00115 0.00143 0.00028 2.09820 A53 2.08010 0.00001 0.00066 -0.00097 -0.00031 2.07979 A54 2.08652 0.00020 0.00100 -0.00131 -0.00031 2.08622 A55 2.10349 0.00011 0.00106 -0.00139 -0.00033 2.10316 A56 2.09313 -0.00032 -0.00206 0.00270 0.00064 2.09377 A57 2.08978 0.00014 0.00074 -0.00094 -0.00020 2.08958 A58 2.09197 0.00035 0.00138 -0.00175 -0.00037 2.09161 A59 2.10143 -0.00050 -0.00213 0.00269 0.00057 2.10199 A60 2.08696 0.00033 0.00158 -0.00203 -0.00046 2.08650 A61 2.09302 -0.00034 -0.00210 0.00274 0.00064 2.09367 A62 2.10320 0.00001 0.00052 -0.00071 -0.00019 2.10301 A63 2.10435 0.00005 -0.00016 0.00035 0.00019 2.10454 A64 2.08317 -0.00018 -0.00151 0.00213 0.00062 2.08379 A65 2.09565 0.00013 0.00167 -0.00248 -0.00081 2.09484 A66 2.10690 -0.00102 -0.00117 0.00033 -0.00083 2.10607 A67 2.12910 0.00094 0.00045 0.00035 0.00082 2.12991 A68 2.04681 0.00007 0.00054 -0.00059 -0.00004 2.04677 A69 2.08819 0.00007 0.00027 -0.00045 -0.00019 2.08800 A70 2.09421 -0.00010 -0.00122 0.00184 0.00062 2.09483 A71 2.10076 0.00003 0.00093 -0.00136 -0.00042 2.10033 A72 2.06941 0.00010 0.00122 -0.00189 -0.00067 2.06874 A73 2.07352 -0.00007 -0.00018 0.00022 0.00004 2.07356 A74 2.14025 -0.00003 -0.00104 0.00167 0.00063 2.14088 A75 2.06342 0.00003 0.00078 -0.00126 -0.00048 2.06294 A76 2.09555 -0.00009 -0.00165 0.00257 0.00092 2.09647 A77 2.12421 0.00006 0.00087 -0.00131 -0.00044 2.12378 A78 2.07829 0.00010 0.00002 0.00013 0.00015 2.07844 A79 2.12453 0.00002 0.00094 -0.00147 -0.00052 2.12400 A80 2.08036 -0.00013 -0.00096 0.00134 0.00037 2.08074 A81 2.07874 0.00063 0.00091 -0.00071 0.00021 2.07895 A82 2.05501 -0.00038 -0.00038 0.00019 -0.00019 2.05482 A83 2.14939 -0.00025 -0.00056 0.00050 -0.00006 2.14933 A84 3.13686 0.00031 0.00261 0.00029 0.00290 3.13976 A85 3.14556 -0.00015 -0.00200 0.00212 0.00012 3.14568 D1 0.00056 -0.00002 -0.00174 0.00394 0.00220 0.00277 D2 3.12150 -0.00015 0.00068 -0.00567 -0.00500 3.11650 D3 0.00622 0.00002 0.00116 -0.00226 -0.00110 0.00512 D4 -3.11163 0.00001 0.00213 -0.00366 -0.00154 -3.11317 D5 1.16906 0.00038 -0.02968 0.04763 0.01795 1.18701 D6 -0.95269 -0.00032 -0.03138 0.04715 0.01577 -0.93692 D7 -3.04920 -0.00074 -0.03189 0.04839 0.01650 -3.03270 D8 0.00722 0.00007 0.00132 -0.00126 0.00006 0.00728 D9 3.07491 0.00007 -0.00246 0.00610 0.00363 3.07853 D10 -0.00923 -0.00008 -0.00140 0.00112 -0.00028 -0.00951 D11 -3.14124 -0.00012 -0.00447 0.00608 0.00161 -3.13963 D12 -3.06839 -0.00008 0.00313 -0.00753 -0.00441 -3.07280 D13 0.08278 -0.00011 0.00006 -0.00258 -0.00252 0.08026 D14 -1.58035 -0.00021 -0.00499 0.00752 0.00254 -1.57781 D15 2.56398 0.00012 -0.00331 0.00549 0.00218 2.56616 D16 0.51116 -0.00000 -0.00504 0.00784 0.00280 0.51396 D17 1.47090 -0.00017 -0.00979 0.01686 0.00706 1.47796 D18 -0.66796 0.00015 -0.00812 0.01483 0.00671 -0.66125 D19 -2.72078 0.00004 -0.00985 0.01718 0.00732 -2.71345 D20 -0.00312 -0.00005 -0.00089 0.00106 0.00016 -0.00296 D21 3.13106 -0.00000 -0.00042 0.00069 0.00027 3.13134 D22 -0.00218 0.00001 0.00009 -0.00041 -0.00031 -0.00249 D23 -3.13623 -0.00004 -0.00039 -0.00003 -0.00043 -3.13665 D24 0.00674 0.00004 0.00077 -0.00044 0.00033 0.00707 D25 3.13825 0.00008 0.00400 -0.00565 -0.00164 3.13661 D26 -0.00719 0.00000 0.00180 -0.00445 -0.00266 -0.00984 D27 -3.12762 0.00011 -0.00066 0.00533 0.00467 -3.12296 D28 0.01232 0.00001 -0.00088 0.00267 0.00179 0.01411 D29 3.14024 0.00001 -0.00146 0.00320 0.00173 -3.14121 D30 0.93633 0.00008 -0.01187 0.00944 -0.00242 0.93390 D31 3.06423 -0.00024 -0.01211 0.01161 -0.00050 3.06373 D32 -1.10389 0.00035 -0.01047 0.00996 -0.00050 -1.10439 D33 3.06117 -0.00008 -0.01126 0.00785 -0.00341 3.05775 D34 -1.09411 -0.00039 -0.01151 0.01002 -0.00149 -1.09560 D35 1.02095 0.00020 -0.00986 0.00837 -0.00149 1.01946 D36 -1.11845 0.00006 -0.01049 0.00760 -0.00288 -1.12133 D37 1.00945 -0.00025 -0.01073 0.00978 -0.00096 1.00850 D38 3.12451 0.00034 -0.00909 0.00813 -0.00096 3.12356 D39 -0.97499 -0.00028 -0.01290 -0.03461 -0.04751 -1.02250 D40 1.15117 -0.00085 -0.01582 -0.03157 -0.04740 1.10378 D41 -3.06977 -0.00030 -0.01438 -0.03103 -0.04541 -3.11518 D42 -3.09460 -0.00051 -0.01418 -0.03403 -0.04821 3.14038 D43 -0.96844 -0.00107 -0.01710 -0.03099 -0.04809 -1.01653 D44 1.09380 -0.00052 -0.01566 -0.03045 -0.04611 1.04770 D45 1.08548 -0.00010 -0.01378 -0.03465 -0.04843 1.03706 D46 -3.07154 -0.00067 -0.01670 -0.03162 -0.04831 -3.11985 D47 -1.00930 -0.00011 -0.01526 -0.03107 -0.04632 -1.05563 D48 -0.05078 0.00034 0.01237 0.00608 0.01845 -0.03233 D49 3.12116 0.00069 0.01859 0.00221 0.02080 -3.14122 D50 2.02114 0.00001 0.01208 0.00455 0.01662 2.03776 D51 -1.09011 0.00036 0.01829 0.00068 0.01898 -1.07113 D52 -2.15035 0.00080 0.01382 0.00417 0.01799 -2.13235 D53 1.02159 0.00115 0.02004 0.00031 0.02035 1.04194 D54 1.01620 -0.00015 -0.00470 0.00955 0.00485 1.02104 D55 3.11119 -0.00008 -0.00409 0.00903 0.00494 3.11613 D56 -1.07811 -0.00005 -0.00258 0.00677 0.00419 -1.07392 D57 -1.11918 0.00012 -0.00164 0.00432 0.00268 -1.11651 D58 0.97581 0.00019 -0.00102 0.00379 0.00277 0.97858 D59 3.06969 0.00022 0.00048 0.00154 0.00202 3.07171 D60 3.09767 -0.00006 -0.00340 0.00672 0.00331 3.10098 D61 -1.09053 0.00001 -0.00278 0.00619 0.00341 -1.08712 D62 1.00336 0.00003 -0.00128 0.00393 0.00265 1.00601 D63 2.38320 0.00007 -0.00626 0.00384 -0.00243 2.38078 D64 -0.78121 -0.00006 -0.00360 -0.00676 -0.01035 -0.79157 D65 -1.75969 -0.00016 -0.00929 0.00775 -0.00155 -1.76124 D66 1.35907 -0.00028 -0.00663 -0.00285 -0.00947 1.34960 D67 0.32069 -0.00026 -0.00753 0.00394 -0.00359 0.31710 D68 -2.84372 -0.00039 -0.00487 -0.00665 -0.01152 -2.85524 D69 -0.01166 -0.00003 -0.00044 0.00032 -0.00012 -0.01178 D70 -3.13849 -0.00002 0.00020 -0.00025 -0.00005 -3.13854 D71 3.10387 -0.00001 -0.00145 0.00179 0.00034 3.10421 D72 -0.02296 -0.00001 -0.00081 0.00122 0.00041 -0.02256 D73 2.84947 0.00002 -0.00148 0.00308 0.00159 2.85106 D74 -0.29416 0.00001 -0.00193 0.00373 0.00180 -0.29236 D75 -0.30757 0.00001 -0.00215 0.00367 0.00152 -0.30605 D76 2.83199 0.00001 -0.00260 0.00432 0.00172 2.83371 D77 3.12687 0.00000 -0.00092 0.00157 0.00065 3.12753 D78 -0.03365 -0.00003 -0.00246 0.00349 0.00104 -0.03262 D79 -0.01270 0.00000 -0.00048 0.00092 0.00045 -0.01225 D80 3.10996 -0.00003 -0.00201 0.00284 0.00083 3.11079 D81 -3.13047 0.00000 0.00103 -0.00164 -0.00060 -3.13107 D82 0.00365 0.00002 0.00154 -0.00228 -0.00074 0.00291 D83 0.00912 0.00000 0.00059 -0.00099 -0.00040 0.00872 D84 -3.13993 0.00002 0.00110 -0.00164 -0.00054 -3.14048 D85 0.00732 -0.00001 -0.00013 0.00002 -0.00010 0.00721 D86 3.13936 -0.00002 -0.00051 0.00047 -0.00003 3.13933 D87 -3.11553 0.00002 0.00142 -0.00191 -0.00049 -3.11602 D88 0.01651 0.00002 0.00104 -0.00146 -0.00042 0.01609 D89 3.13968 0.00001 0.00066 -0.00105 -0.00038 3.13930 D90 0.00172 0.00001 0.00062 -0.00091 -0.00029 0.00143 D91 0.00758 0.00002 0.00102 -0.00147 -0.00045 0.00713 D92 -3.13038 0.00002 0.00098 -0.00134 -0.00036 -3.13074 D93 3.13999 -0.00000 -0.00054 0.00098 0.00043 3.14042 D94 0.00186 -0.00002 -0.00107 0.00150 0.00043 0.00229 D95 -0.00524 -0.00000 -0.00050 0.00084 0.00034 -0.00490 D96 3.13982 -0.00002 -0.00103 0.00137 0.00034 3.14016 D97 -0.00025 -0.00000 -0.00011 0.00012 0.00001 -0.00025 D98 -3.13433 -0.00002 -0.00060 0.00075 0.00015 -3.13418 D99 3.13786 0.00001 0.00041 -0.00040 0.00001 3.13787 D100 0.00378 0.00000 -0.00008 0.00023 0.00015 0.00393 D101 -3.10890 0.00006 0.00250 -0.00201 0.00049 -3.10841 D102 0.02405 0.00013 0.00069 0.00148 0.00217 0.02622 D103 0.00374 -0.00026 -0.00344 0.00169 -0.00174 0.00200 D104 3.13669 -0.00019 -0.00524 0.00518 -0.00006 3.13663 D105 -0.02504 0.00036 -0.00057 0.00428 0.00371 -0.02133 D106 3.10652 -0.00011 -0.00300 0.00258 -0.00041 3.10611 D107 -3.13728 0.00072 0.00548 0.00053 0.00600 -3.13128 D108 -0.00572 0.00024 0.00306 -0.00117 0.00189 -0.00383 D109 3.13964 0.00011 0.00150 -0.00089 0.00061 3.14025 D110 0.00065 0.00009 0.00162 -0.00130 0.00032 0.00097 D111 0.00672 0.00003 0.00332 -0.00441 -0.00108 0.00564 D112 -3.13227 0.00002 0.00345 -0.00482 -0.00138 -3.13365 D113 3.14090 0.00010 0.00093 -0.00015 0.00078 -3.14150 D114 -0.00001 -0.00005 -0.00073 0.00043 -0.00030 -0.00031 D115 -0.00330 0.00011 0.00081 0.00026 0.00108 -0.00223 D116 3.13898 -0.00004 -0.00085 0.00084 -0.00001 3.13897 D117 0.00142 -0.00013 -0.00127 0.00031 -0.00096 0.00046 D118 -3.14026 -0.00024 -0.00173 -0.00040 -0.00212 3.14080 D119 -3.14087 0.00002 0.00043 -0.00028 0.00014 -3.14073 D120 0.00064 -0.00008 -0.00004 -0.00098 -0.00102 -0.00038 D121 3.13484 -0.00051 -0.00307 -0.00152 -0.00459 3.13025 D122 0.00315 -0.00005 -0.00069 0.00017 -0.00053 0.00262 D123 -0.00667 -0.00041 -0.00262 -0.00083 -0.00346 -0.01013 D124 -3.13836 0.00006 -0.00024 0.00085 0.00061 -3.13776 Item Value Threshold Converged? Maximum Force 0.001796 0.000002 NO RMS Force 0.000387 0.000001 NO Maximum Displacement 0.243559 0.000006 NO RMS Displacement 0.062936 0.000004 NO Predicted change in Energy=-1.442156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972494 7.905002 6.655597 2 9 0 -2.027204 10.790852 2.880547 3 9 0 2.348298 9.538820 -0.055691 4 8 0 1.101789 8.416075 4.437920 5 7 0 1.142612 11.172165 5.057204 6 7 0 2.177776 10.897410 5.876336 7 7 0 2.737956 12.525502 4.413467 8 7 0 -0.479988 7.362324 6.496367 9 7 0 3.718225 4.243572 12.051724 10 6 0 3.107760 11.732818 5.454634 11 6 0 1.496172 12.137850 4.189379 12 6 0 -0.085483 10.405779 5.132161 13 6 0 -0.049037 9.180052 4.182548 14 6 0 -1.335724 8.317251 4.371210 15 6 0 -1.321895 7.098298 3.439029 16 6 0 -1.462078 7.856988 5.800988 17 6 0 -2.202014 7.216145 8.027111 18 6 0 -0.877227 7.000487 7.769193 19 6 0 2.945315 4.714423 11.329647 20 6 0 0.109193 6.420482 8.699105 21 6 0 -0.146321 6.362043 10.075495 22 6 0 0.778349 5.800418 10.941693 23 6 0 1.981534 5.295596 10.434099 24 6 0 2.253599 5.357010 9.063138 25 6 0 1.319308 5.917454 8.204849 26 6 0 0.054311 9.666323 2.741994 27 6 0 1.171718 9.359805 1.966305 28 6 0 1.261570 9.846394 0.671194 29 6 0 0.278003 10.637760 0.099651 30 6 0 -0.842100 10.948642 0.863894 31 6 0 -0.931661 10.460367 2.156666 32 1 0 4.083492 11.777147 5.916917 33 1 0 0.822597 12.522718 3.435934 34 1 0 0.991984 8.021774 5.321206 35 1 0 -2.201220 8.942201 4.136760 36 1 0 -2.760616 6.991798 8.923644 37 1 0 -1.065955 6.772943 10.477935 38 1 0 0.579768 5.758011 12.006537 39 1 0 3.188364 4.964944 8.678599 40 1 0 1.519104 5.962765 7.140606 41 1 0 1.966047 8.750542 2.377780 42 1 0 0.391825 10.997812 -0.915742 43 1 0 -1.644691 11.563420 0.473901 44 1 0 -0.928086 11.055454 4.890393 45 1 0 -0.177938 10.071902 6.166790 46 1 0 -0.437898 6.489242 3.638071 47 1 0 -2.214294 6.489540 3.598945 48 1 0 -1.302105 7.416688 2.394230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844864 0.000000 3 F 8.719035 5.416096 0.000000 4 O 4.666805 4.225586 4.796549 0.000000 5 N 5.492114 3.864061 5.501199 2.825104 0.000000 6 N 6.007249 5.164103 6.088003 3.063301 1.348344 7 N 7.680196 5.297698 5.389386 4.423238 2.188845 8 N 2.555864 5.217551 7.460951 2.801716 4.383938 9 N 9.342910 12.648609 13.285550 9.067828 10.176566 10 C 7.284503 5.820745 5.979472 4.007294 2.081847 11 C 6.630853 3.992696 5.049920 3.750856 1.345612 12 C 4.112125 2.998054 5.795577 2.418782 1.449546 13 C 4.035880 2.864093 4.882478 1.404734 2.480638 14 C 2.840315 2.969667 5.887419 2.440428 3.842300 15 C 3.704262 3.800568 5.624902 2.934036 5.028785 16 C 1.736093 4.178026 7.186668 2.957016 4.281124 17 C 1.717327 6.268669 9.562000 5.023668 5.971345 18 C 2.539367 6.291913 8.836059 4.125260 5.370059 19 C 8.188223 11.534133 12.379707 8.037207 9.181270 20 C 3.984535 7.584191 9.559502 4.808881 6.075352 21 C 4.697199 8.655596 10.906693 6.128545 7.069785 22 C 6.071961 9.887246 11.721042 7.017501 7.975936 23 C 6.754885 10.164840 11.321447 6.816561 8.009299 24 C 6.292898 9.277734 10.032425 5.663672 7.148275 25 C 4.976956 7.955963 9.077975 4.525502 6.127878 26 C 5.251675 2.369909 3.620176 2.352976 2.968527 27 C 6.424983 3.621717 2.346243 2.646582 3.583176 28 C 7.583494 4.072994 1.343108 4.032316 4.583547 29 C 7.811155 3.615356 2.349026 4.943187 5.060679 30 C 6.880854 2.344410 3.607198 4.792313 4.644662 31 C 5.561949 1.354046 4.062253 3.676707 3.636260 32 H 8.082457 6.894413 6.610072 4.730200 3.123121 33 H 6.789127 3.380707 4.839716 4.236324 2.134225 34 H 4.184653 4.768659 5.749090 0.973511 3.165020 35 H 2.831111 2.241844 6.215360 3.358180 4.123247 36 H 2.454153 7.175634 10.640336 6.088386 6.903623 37 H 4.418904 8.648000 11.413346 6.624257 7.322244 38 H 6.772052 10.742881 12.763994 8.038766 8.827406 39 H 7.119877 9.734514 9.895144 5.852133 7.471894 40 H 4.917517 7.350839 8.078516 3.673879 5.623181 41 H 6.588160 4.512394 2.586364 2.258980 3.704270 42 H 8.843603 4.506257 2.587688 5.985910 6.022471 43 H 7.304825 2.556389 4.508151 5.758679 5.378550 44 H 4.149808 2.305982 6.123611 3.360275 2.080682 45 H 3.569864 3.838759 6.736863 2.714490 2.045878 46 H 4.187364 4.647966 5.541361 2.592890 5.142151 47 H 3.452756 4.364904 6.593308 3.925789 5.943258 48 H 4.603032 3.485291 4.881699 3.309705 5.212646 6 7 8 9 10 6 N 0.000000 7 N 2.259308 0.000000 8 N 4.465981 6.430556 0.000000 9 N 9.207712 11.309035 7.629784 0.000000 10 C 1.319321 1.359828 5.749640 9.999153 0.000000 11 C 2.202066 1.320044 5.659775 11.361057 2.088573 12 C 2.432661 3.602993 3.358468 10.016054 3.473013 13 C 3.282824 4.360354 2.973821 10.024222 4.254431 14 C 4.611649 5.857135 2.482028 10.056220 5.708279 15 C 5.711516 6.847369 3.182111 10.379344 6.720363 16 C 4.743246 6.431215 1.301055 8.886170 6.002119 17 C 6.112291 8.102531 2.308662 7.751318 7.430455 18 C 5.301129 7.406500 1.381597 6.859944 6.605472 19 C 8.279918 10.435013 6.488812 1.157794 9.154235 20 C 5.682425 7.908753 2.467034 5.385545 6.909335 21 C 6.603326 8.852448 3.731227 4.829919 7.796577 22 C 7.320899 9.575205 4.876872 3.506966 8.409954 23 C 7.224406 9.438842 5.082932 2.596066 8.215917 24 C 6.391987 8.558115 4.252305 3.509489 7.375759 25 C 5.564073 7.749416 2.871242 4.832714 6.676878 26 C 3.981052 4.262708 4.437251 11.379875 4.577375 27 C 4.320268 4.296899 5.219149 11.592075 4.641970 28 C 5.388652 4.833419 6.567821 12.920651 5.463361 29 C 6.086596 5.312622 7.226410 13.984735 6.154878 30 C 5.852080 5.282306 6.687118 13.817455 6.106654 31 C 4.867807 4.777450 5.351158 12.577049 5.367741 32 H 2.099367 2.151945 6.375875 9.722347 1.080613 33 H 3.230123 2.150391 6.139433 12.294745 3.149772 34 H 3.159676 4.914873 1.995640 8.185784 4.273892 35 H 5.101428 6.108361 3.320601 10.943655 6.140814 36 H 6.994827 9.010986 3.351153 7.701494 8.303561 37 H 6.979093 9.183652 4.067384 5.635859 8.200842 38 H 8.157599 10.397665 5.835998 3.485037 9.220439 39 H 6.638383 8.692311 4.895547 3.489856 7.496970 40 H 5.136434 7.210577 2.523921 5.648968 6.217704 41 H 4.110202 4.357773 4.987283 10.815179 4.434468 42 H 7.023676 6.019853 8.301578 14.994661 6.964067 43 H 6.651400 5.971045 7.434772 14.710100 6.886377 44 H 3.262428 3.978487 4.052056 10.921291 4.131009 45 H 2.513009 4.194847 2.746210 9.153248 3.749883 46 H 5.593167 6.864672 2.988962 9.649142 6.585338 47 H 6.626168 7.849909 3.487781 10.568283 7.698039 48 H 6.029100 6.819046 4.184060 11.337529 6.887812 11 12 13 14 15 11 C 0.000000 12 C 2.527952 0.000000 13 C 3.337107 1.550967 0.000000 14 C 4.759167 2.550313 1.560635 0.000000 15 C 5.822509 3.915972 2.550821 1.534601 0.000000 16 C 5.447413 2.972991 2.523199 1.507339 2.484776 17 C 7.254512 4.799396 4.824200 3.915163 4.673221 18 C 6.696312 4.379133 4.277900 3.672924 4.354034 19 C 10.401476 8.943494 8.943657 8.929026 9.281907 20 C 7.412803 5.351970 5.295239 4.941275 5.493255 21 C 8.408572 6.386865 6.532799 6.146249 6.779877 22 C 9.288275 7.463659 7.602140 7.346767 7.898448 23 C 9.276236 7.648338 7.635059 7.542760 7.943135 24 C 8.384928 6.812779 6.613467 6.607606 6.888168 25 C 7.405985 5.617821 5.356848 5.244522 5.575248 26 C 3.206607 2.505840 1.523921 2.531114 2.995756 27 C 3.572794 3.563321 2.536589 3.627362 3.674430 28 C 4.205167 4.693367 3.806745 4.772246 4.678379 29 C 4.523283 5.050950 4.347633 5.122021 5.122393 30 C 4.235632 4.368669 3.843217 4.412385 4.656894 31 C 3.583329 3.093957 2.553905 3.108122 3.619426 32 H 3.131888 4.458346 5.179839 6.612715 7.566358 33 H 1.081437 2.860634 3.534203 4.818614 5.832939 34 H 4.298525 2.623004 1.929217 2.531408 3.122409 35 H 4.887294 2.758482 2.165770 1.092983 2.158708 36 H 8.186290 5.760810 5.883800 4.950938 5.671178 37 H 8.654055 6.537287 6.816172 6.304740 7.051068 38 H 10.131639 8.324743 8.562743 8.277502 8.877775 39 H 8.629438 7.273100 6.961493 7.089354 7.235105 40 H 6.844118 5.133120 4.643287 4.622035 4.802331 41 H 3.869952 3.812506 2.739020 3.881134 3.829716 42 H 5.346169 6.095528 5.430577 6.174277 6.091558 43 H 4.898956 5.046846 4.688349 5.081545 5.369683 44 H 2.745911 1.091105 2.188813 2.816642 4.233276 45 H 3.313751 1.091091 2.179273 2.764665 4.194239 46 H 5.995943 4.206633 2.772747 2.164533 1.091796 47 H 6.783773 4.713758 3.502540 2.169979 1.092033 48 H 5.774277 4.232150 2.806726 2.172693 1.092414 16 17 18 19 20 16 C 0.000000 17 C 2.431833 0.000000 18 C 2.224742 1.366781 0.000000 19 C 7.737370 6.607598 5.702171 0.000000 20 C 3.596043 2.535022 1.474506 4.227762 0.000000 21 C 4.715664 3.025102 2.502172 3.720989 1.401125 22 C 5.972926 4.402458 3.774368 2.454717 2.421043 23 C 6.315451 5.194630 4.263906 1.438277 2.789486 24 C 5.540557 4.937836 3.765287 2.455290 2.421150 25 C 4.156495 3.757379 2.487473 3.722303 1.400608 26 C 3.864010 6.247146 5.766036 10.326035 6.784222 27 C 4.888776 7.260214 6.590756 10.601763 7.422882 28 C 6.139282 8.545416 7.940732 11.948838 8.804101 29 C 6.577676 8.983460 8.566574 12.973561 9.579381 30 C 5.858121 8.191005 7.954389 12.757036 9.099435 31 C 4.509990 6.826485 6.593496 11.497408 7.759354 32 H 6.792234 8.047562 7.131350 8.970795 7.226997 33 H 5.708086 7.641131 7.222297 11.304251 8.089944 34 H 2.505946 4.262931 3.244937 7.131299 3.841049 35 H 2.119828 4.256066 4.326405 9.802986 5.701936 36 H 3.490807 1.079879 2.209069 6.597949 2.934727 37 H 4.817251 2.737444 2.724827 4.588377 2.160888 38 H 6.861755 5.069546 4.649911 2.672652 3.405791 39 H 6.186371 5.877799 4.636754 2.673927 3.405922 40 H 3.777579 4.025366 2.685962 4.597880 2.150877 41 H 4.926341 7.186240 6.341469 9.868391 6.988293 42 H 7.643049 10.050056 9.644542 13.998244 10.652564 43 H 6.492214 8.732720 8.638903 13.631733 9.857987 44 H 3.368162 5.118807 4.973212 9.832390 6.088120 45 H 2.586246 3.963965 3.534160 8.069224 4.452857 46 H 2.756425 4.785829 4.185755 8.588157 5.090982 47 H 2.699024 4.487400 4.409056 9.462365 5.604907 48 H 3.438816 5.707837 5.407769 10.255948 6.537250 21 22 23 24 25 21 C 0.000000 22 C 1.385906 0.000000 23 C 2.407005 1.400054 0.000000 24 C 2.791876 2.429391 1.399044 0.000000 25 C 2.417652 2.792247 2.407241 1.386960 0.000000 26 C 8.046039 9.094202 9.054608 7.960145 6.745148 27 C 8.745442 9.663413 9.427467 8.219360 7.126780 28 C 10.127375 11.049279 10.795482 9.568878 8.496815 29 C 10.861826 11.882765 11.757617 10.589306 9.437152 30 C 10.313805 11.432064 11.468159 10.396023 9.158283 31 C 8.951026 10.090389 10.182214 9.159121 7.892113 32 H 8.031714 8.479011 8.175187 7.380066 6.871052 33 H 9.109142 10.076094 10.126636 9.222828 8.162033 34 H 5.162722 6.047307 5.878174 4.763895 3.584787 35 H 6.793261 8.065714 8.393429 7.547729 6.171917 36 H 2.925387 4.244547 5.258000 5.275826 4.279796 37 H 1.084677 2.135962 3.386985 3.876333 3.404154 38 H 2.149647 1.084032 2.156695 3.409708 3.876232 39 H 3.875994 3.409953 2.155818 1.084146 2.150601 40 H 3.398034 3.875995 3.392058 2.145356 1.083783 41 H 8.331977 9.135341 8.765910 7.502850 6.511482 42 H 11.940990 12.952261 12.800834 11.613049 10.481195 43 H 11.022252 12.192538 12.314247 11.291200 10.021466 44 H 7.037368 8.194239 8.507323 7.746431 6.514250 45 H 5.389065 6.477634 6.759168 6.044122 4.863627 46 H 6.445279 7.436170 7.311938 6.160962 4.926477 47 H 6.799887 7.959066 8.108625 7.148573 5.833350 48 H 7.839001 8.944257 8.939844 7.833239 6.548496 26 27 28 29 30 26 C 0.000000 27 C 1.394362 0.000000 28 C 2.403771 1.386418 0.000000 29 C 2.824130 2.432343 1.385758 0.000000 30 C 2.444413 2.791984 2.382753 1.391168 0.000000 31 C 1.394724 2.381528 2.719164 2.392920 1.384807 32 H 5.547073 5.470768 6.261682 7.044185 7.104993 33 H 3.038224 3.505098 3.872879 3.870457 3.444462 34 H 3.199392 3.616351 5.002452 5.883689 5.638976 35 H 2.749025 4.032614 4.981829 5.031870 4.072427 36 H 7.299978 8.335182 9.614032 10.019436 9.181333 37 H 8.334952 9.173161 10.537345 11.155798 10.484100 38 H 10.068901 10.683145 12.069371 12.871556 12.374282 39 H 8.195641 8.272639 9.573903 10.688751 10.635737 40 H 5.933780 6.199512 7.549979 8.542304 8.356516 41 H 2.150824 1.082346 2.147001 3.406018 3.874169 42 H 3.907149 3.405510 2.144898 1.083336 2.166125 43 H 3.410254 3.874964 3.381339 2.166486 1.083604 44 H 2.740512 3.979282 4.904901 4.957855 4.028832 45 H 3.456539 4.469086 5.685474 6.110504 5.415763 46 H 3.337524 3.691314 4.791766 5.499376 5.267417 47 H 3.996609 4.729589 5.649940 5.971962 5.408051 48 H 2.649841 3.174684 3.929981 4.258772 3.876626 31 32 33 34 35 31 C 0.000000 32 H 6.405089 0.000000 33 H 2.994535 4.164684 0.000000 34 H 4.434125 4.900522 4.882769 0.000000 35 H 2.799532 7.120638 4.738641 3.527981 0.000000 36 H 7.821000 8.875910 8.575864 5.302868 5.199159 37 H 9.102673 8.506571 9.285274 5.690918 6.797427 38 H 11.018917 9.251462 10.921330 7.070233 8.933440 39 H 9.471531 7.405015 9.497491 5.043846 8.092867 40 H 7.146631 6.471518 7.565891 2.797783 5.633910 41 H 3.371810 5.115603 4.081235 3.184911 4.527345 42 H 3.388237 7.805190 4.631197 6.936607 6.039636 43 H 2.134675 7.904694 3.972581 6.556805 4.538398 44 H 2.797750 5.166286 2.707988 3.616004 2.579665 45 H 4.098793 4.596748 3.803307 2.507340 3.080733 46 H 4.267106 7.321069 6.167052 2.688152 3.061862 47 H 4.415064 8.543646 6.756368 3.948942 2.510969 48 H 3.075329 7.773518 5.627703 3.767780 2.484353 36 37 38 39 40 36 H 0.000000 37 H 2.309891 0.000000 38 H 4.710056 2.464775 0.000000 39 H 6.289559 4.960414 4.302197 0.000000 40 H 4.749119 4.298452 4.959996 2.479415 0.000000 41 H 8.263344 8.872229 10.177916 7.451519 5.536783 42 H 11.081496 12.238894 13.945470 11.673368 9.566985 43 H 9.671772 11.106949 13.101630 11.585137 9.264011 44 H 6.011537 7.041274 8.998669 8.269824 6.081750 45 H 4.874167 5.500697 7.299754 6.612276 4.551184 46 H 5.795244 6.874495 8.461770 6.393761 4.046577 47 H 5.376164 6.979935 8.889854 7.570732 5.172921 48 H 6.703807 8.112735 9.934239 8.103620 5.709745 41 42 43 44 45 41 H 0.000000 42 H 4.286687 0.000000 43 H 4.957264 2.529509 0.000000 44 H 4.472342 5.954552 4.502994 0.000000 45 H 4.549644 7.165487 6.065063 1.777439 0.000000 46 H 3.532813 6.461646 6.100460 4.760135 4.392886 47 H 4.906998 6.891936 5.986202 4.916273 4.855295 48 H 3.529908 5.162341 4.582621 4.428469 4.748275 46 47 48 46 H 0.000000 47 H 1.776827 0.000000 48 H 1.775993 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): 0.2354736 0.0723070 0.0648983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.5206363116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.026634 -0.001672 0.000941 Rot= 1.000000 -0.000090 -0.000434 0.000684 Ang= -0.09 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 4.00D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2260 264. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1611 1395. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87332818 A.U. after 11 cycles NFock= 11 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 -0.000203224 0.000435699 -0.000149317 2 9 -0.000411641 0.000220569 0.000292352 3 9 -0.001041302 0.000296325 0.000558780 4 8 -0.001237947 0.000556916 0.000030280 5 7 -0.000413456 -0.001217800 0.000769350 6 7 -0.000250401 -0.000560087 0.000307794 7 7 -0.000988731 -0.000192693 -0.000325484 8 7 -0.000488117 0.000354534 0.000426266 9 7 -0.000342524 0.000321501 -0.000384203 10 6 -0.001047634 0.000175546 -0.000624769 11 6 0.001602404 0.001035860 0.000162165 12 6 0.001084587 0.000107818 -0.000262612 13 6 0.000630287 -0.000206328 0.000084423 14 6 0.000384047 0.000052557 0.000183044 15 6 -0.000079714 -0.000113565 0.000123150 16 6 0.000193795 -0.000276651 -0.000277050 17 6 0.000051627 -0.000077625 -0.000121037 18 6 0.000306780 -0.000105980 -0.000026234 19 6 0.000495724 -0.000547903 0.000658239 20 6 0.000220735 -0.000026981 0.000067022 21 6 0.000406758 -0.000273135 -0.000519439 22 6 0.000162378 0.000020741 -0.000724698 23 6 0.000217553 -0.000003278 0.000150463 24 6 -0.000757190 0.000269469 0.000400608 25 6 -0.000398453 0.000137099 0.000199636 26 6 0.000033319 0.000067090 -0.000338892 27 6 -0.000152759 -0.000031643 0.000181309 28 6 0.001070592 -0.000201649 -0.000768973 29 6 0.000019431 -0.000098192 0.000010290 30 6 0.000066053 -0.000096339 0.000120745 31 6 0.000422949 0.000210788 -0.000177381 32 1 -0.000139305 -0.000007045 -0.000066513 33 1 0.000112657 -0.000045014 -0.000242079 34 1 0.000575176 -0.000287259 -0.000231387 35 1 -0.000142771 0.000205773 -0.000061810 36 1 0.000125655 -0.000056058 -0.000106786 37 1 -0.000104364 0.000151846 -0.000088972 38 1 0.000246375 -0.000099539 0.000036656 39 1 0.000036239 -0.000008878 0.000221945 40 1 -0.000191170 0.000148235 -0.000080729 41 1 -0.000006858 0.000120227 0.000157078 42 1 0.000122209 -0.000054398 0.000057482 43 1 -0.000092158 -0.000011175 0.000094885 44 1 -0.000236281 0.000171639 -0.000328555 45 1 0.000028119 -0.000258318 0.000440663 46 1 0.000151997 0.000123285 0.000003895 47 1 -0.000059852 -0.000216047 0.000043223 48 1 0.000018405 -0.000109936 0.000125179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602404 RMS 0.000400037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001676546 RMS 0.000282200 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= -8.90D-05 DEPred=-1.44D-04 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 3.8200D-01 4.6605D-01 Trust test= 6.17D-01 RLast= 1.55D-01 DXMaxT set to 3.82D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00256 0.00308 0.00399 0.00632 0.00771 Eigenvalues --- 0.01095 0.01106 0.01174 0.01410 0.01532 Eigenvalues --- 0.01592 0.01668 0.01699 0.01727 0.01793 Eigenvalues --- 0.02028 0.02100 0.02106 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02201 0.02208 0.02210 Eigenvalues --- 0.02216 0.02220 0.02233 0.02242 0.02250 Eigenvalues --- 0.02264 0.02268 0.02287 0.02369 0.02469 Eigenvalues --- 0.02530 0.02560 0.02625 0.04247 0.04575 Eigenvalues --- 0.04823 0.05343 0.05412 0.05621 0.05654 Eigenvalues --- 0.05885 0.06421 0.07409 0.09423 0.12622 Eigenvalues --- 0.15658 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16058 0.16340 0.16702 Eigenvalues --- 0.17601 0.18659 0.19516 0.22001 0.22159 Eigenvalues --- 0.22395 0.22856 0.23301 0.23551 0.23734 Eigenvalues --- 0.23752 0.24417 0.24644 0.24905 0.24986 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25115 Eigenvalues --- 0.26765 0.27098 0.28256 0.28930 0.29014 Eigenvalues --- 0.30723 0.31220 0.33120 0.33431 0.34514 Eigenvalues --- 0.34536 0.34626 0.34707 0.34810 0.34853 Eigenvalues --- 0.35280 0.35389 0.35491 0.35494 0.35532 Eigenvalues --- 0.35550 0.35604 0.35719 0.35797 0.36024 Eigenvalues --- 0.36111 0.39499 0.40092 0.41943 0.42545 Eigenvalues --- 0.43053 0.43182 0.44963 0.45767 0.46613 Eigenvalues --- 0.46734 0.46823 0.46890 0.47056 0.47477 Eigenvalues --- 0.47857 0.48062 0.48363 0.49593 0.52342 Eigenvalues --- 0.52609 0.53944 0.54146 0.57120 0.60267 Eigenvalues --- 0.64221 0.65801 1.29798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.04428215D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.48044 0.26866 0.29240 -0.04150 Iteration 1 RMS(Cart)= 0.02883663 RMS(Int)= 0.00008592 Iteration 2 RMS(Cart)= 0.00024903 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28074 -0.00002 0.00102 -0.00058 0.00044 3.28118 R2 3.24528 0.00023 0.00016 0.00032 0.00048 3.24576 R3 2.55878 0.00054 0.00036 0.00027 0.00063 2.55941 R4 2.53811 -0.00121 -0.00132 -0.00031 -0.00163 2.53648 R5 2.65456 -0.00073 -0.00106 -0.00028 -0.00133 2.65323 R6 1.83967 -0.00016 -0.00075 0.00019 -0.00056 1.83911 R7 2.54800 -0.00072 0.00031 -0.00086 -0.00055 2.54745 R8 2.54284 0.00087 0.00062 0.00061 0.00123 2.54407 R9 2.73925 -0.00137 -0.00142 -0.00073 -0.00215 2.73709 R10 2.49316 -0.00004 -0.00008 -0.00002 -0.00010 2.49305 R11 2.56970 -0.00020 -0.00010 -0.00014 -0.00024 2.56946 R12 2.49452 -0.00168 -0.00071 -0.00110 -0.00181 2.49272 R13 2.45864 -0.00030 -0.00058 0.00012 -0.00046 2.45817 R14 2.61084 -0.00045 -0.00016 -0.00028 -0.00044 2.61040 R15 2.18791 -0.00060 -0.00013 -0.00014 -0.00027 2.18764 R16 2.04206 -0.00015 0.00002 -0.00027 -0.00025 2.04182 R17 2.04362 0.00008 0.00015 -0.00001 0.00015 2.04377 R18 2.93090 -0.00074 -0.00009 -0.00074 -0.00083 2.93007 R19 2.06189 0.00036 0.00008 0.00051 0.00059 2.06248 R20 2.06186 0.00049 0.00039 0.00017 0.00055 2.06242 R21 2.94917 -0.00036 -0.00077 0.00040 -0.00037 2.94880 R22 2.87979 -0.00004 0.00073 -0.00076 -0.00003 2.87976 R23 2.89998 0.00007 -0.00003 0.00006 0.00004 2.90001 R24 2.84846 -0.00040 -0.00062 -0.00006 -0.00068 2.84778 R25 2.06544 0.00024 0.00025 0.00007 0.00031 2.06575 R26 2.06320 0.00005 -0.00004 -0.00000 -0.00004 2.06315 R27 2.06364 0.00018 0.00003 0.00022 0.00025 2.06390 R28 2.06436 -0.00015 0.00001 -0.00013 -0.00012 2.06425 R29 2.58284 -0.00003 0.00004 -0.00006 -0.00003 2.58282 R30 2.04067 -0.00014 -0.00003 -0.00018 -0.00021 2.04047 R31 2.78641 -0.00008 -0.00019 0.00008 -0.00011 2.78630 R32 2.71795 0.00036 0.00004 0.00039 0.00043 2.71838 R33 2.64774 -0.00061 -0.00022 -0.00049 -0.00071 2.64703 R34 2.64677 -0.00078 -0.00018 -0.00066 -0.00084 2.64592 R35 2.61898 0.00009 -0.00018 0.00018 0.00001 2.61899 R36 2.04974 0.00011 0.00013 0.00007 0.00020 2.04995 R37 2.64572 -0.00057 -0.00003 -0.00056 -0.00059 2.64512 R38 2.04852 -0.00000 0.00008 -0.00005 0.00003 2.04856 R39 2.64381 -0.00043 -0.00007 -0.00040 -0.00047 2.64334 R40 2.62097 0.00019 -0.00016 0.00026 0.00010 2.62108 R41 2.04874 -0.00005 0.00009 -0.00011 -0.00002 2.04872 R42 2.04805 0.00005 0.00005 0.00001 0.00006 2.04811 R43 2.63496 -0.00025 0.00006 -0.00032 -0.00026 2.63471 R44 2.63565 -0.00003 -0.00004 0.00004 0.00000 2.63565 R45 2.61995 0.00007 0.00027 -0.00011 0.00016 2.62011 R46 2.04534 -0.00001 -0.00005 0.00006 0.00001 2.04535 R47 2.61870 -0.00013 0.00017 -0.00019 -0.00001 2.61869 R48 2.62893 0.00014 -0.00011 0.00018 0.00008 2.62900 R49 2.04721 -0.00006 0.00002 -0.00009 -0.00006 2.04714 R50 2.61691 -0.00019 -0.00010 -0.00012 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-0.00141 D116 3.13897 -0.00001 -0.00027 -0.00014 -0.00042 3.13855 D117 0.00046 -0.00004 -0.00001 -0.00093 -0.00094 -0.00049 D118 3.14080 -0.00004 0.00036 -0.00155 -0.00118 3.13962 D119 -3.14073 0.00001 0.00001 0.00030 0.00031 -3.14042 D120 -0.00038 0.00001 0.00038 -0.00031 0.00007 -0.00031 D121 3.13025 -0.00004 0.00108 -0.00269 -0.00161 3.12864 D122 0.00262 -0.00004 0.00004 -0.00080 -0.00076 0.00186 D123 -0.01013 -0.00004 0.00071 -0.00209 -0.00138 -0.01150 D124 -3.13776 -0.00003 -0.00032 -0.00021 -0.00053 -3.13828 Item Value Threshold Converged? Maximum Force 0.001677 0.000002 NO RMS Force 0.000282 0.000001 NO Maximum Displacement 0.105572 0.000006 NO RMS Displacement 0.028865 0.000004 NO Predicted change in Energy=-5.255017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973285 7.895266 6.636837 2 9 0 -2.022182 10.814351 2.909210 3 9 0 2.314219 9.565725 -0.085794 4 8 0 1.105928 8.398659 4.404507 5 7 0 1.151705 11.139050 5.066736 6 7 0 2.183969 10.850445 5.884284 7 7 0 2.753989 12.490930 4.437490 8 7 0 -0.478485 7.359111 6.489022 9 7 0 3.716102 4.288017 12.073996 10 6 0 3.117551 11.686151 5.471384 11 6 0 1.511581 12.111634 4.208254 12 6 0 -0.078523 10.377431 5.132786 13 6 0 -0.047037 9.164143 4.167866 14 6 0 -1.330810 8.297097 4.355293 15 6 0 -1.306806 7.072475 3.430748 16 6 0 -1.460091 7.844398 5.786844 17 6 0 -2.204843 7.215687 8.014425 18 6 0 -0.878336 7.003570 7.762550 19 6 0 2.941536 4.750153 11.348300 20 6 0 0.107247 6.432689 8.698880 21 6 0 -0.151419 6.381441 10.074583 22 6 0 0.772577 5.827863 10.946668 23 6 0 1.978655 5.323505 10.446400 24 6 0 2.253460 5.378377 9.075961 25 6 0 1.320098 5.930854 8.211432 26 6 0 0.046368 9.669976 2.733398 27 6 0 1.154720 9.366403 1.943925 28 6 0 1.237643 9.871325 0.655296 29 6 0 0.255778 10.679484 0.104724 30 6 0 -0.854395 10.989422 0.883772 31 6 0 -0.937019 10.482704 2.169767 32 1 0 4.092843 11.721281 5.935081 33 1 0 0.841855 12.505646 3.455994 34 1 0 1.010457 7.999428 5.286918 35 1 0 -2.198349 8.917098 4.114566 36 1 0 -2.765170 6.993822 8.910367 37 1 0 -1.073220 6.792909 10.471743 38 1 0 0.571997 5.791162 12.011366 39 1 0 3.190895 4.987242 8.697045 40 1 0 1.522266 5.971439 7.147415 41 1 0 1.947739 8.745713 2.340601 42 1 0 0.364512 11.053627 -0.906085 43 1 0 -1.654744 11.617687 0.510972 44 1 0 -0.919348 11.032731 4.898707 45 1 0 -0.171216 10.030958 6.163554 46 1 0 -0.417620 6.472692 3.634650 47 1 0 -2.194153 6.456878 3.593488 48 1 0 -1.287997 7.384362 2.384036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829168 0.000000 3 F 8.714465 5.416040 0.000000 4 O 4.677252 4.225701 4.794248 0.000000 5 N 5.477490 3.851480 5.511384 2.819643 0.000000 6 N 5.991385 5.152094 6.108134 3.059930 1.348053 7 N 7.665437 5.287567 5.404658 4.411789 2.188800 8 N 2.556039 5.209293 7.476400 2.817132 4.355267 9 N 9.344669 12.629895 13.329665 9.084682 10.129881 10 C 7.268244 5.808754 6.001981 3.999057 2.080291 11 C 6.617386 3.982202 5.056157 3.740221 1.346262 12 C 4.099141 2.985464 5.798074 2.418441 1.448408 13 C 4.033459 2.865065 4.881641 1.404028 2.478953 14 C 2.839830 2.984245 5.883783 2.439350 3.840017 15 C 3.705825 3.845179 5.629759 2.920318 5.025710 16 C 1.736327 4.173409 7.190011 2.966904 4.265532 17 C 1.717580 6.248758 9.568602 5.039061 5.945423 18 C 2.539914 6.275774 8.851754 4.142466 5.337665 19 C 8.189917 11.516564 12.422631 8.055888 9.136715 20 C 3.985076 7.566618 9.584213 4.827426 6.035992 21 C 4.698159 8.630934 10.929424 6.148159 7.029332 22 C 6.072913 9.862883 11.750041 7.037043 7.932593 23 C 6.756363 10.147183 11.359408 6.835400 7.965249 24 C 6.293085 9.266053 10.073496 5.679913 7.104443 25 C 4.977088 7.945623 9.112876 4.541873 6.086278 26 C 5.244496 2.370528 3.619649 2.351918 2.970592 27 C 6.420911 3.622296 2.346045 2.644499 3.590855 28 C 7.577306 4.073805 1.342245 4.030220 4.590786 29 C 7.800462 3.615581 2.348178 4.940956 5.063146 30 C 6.867405 2.344520 3.606534 4.790667 4.641553 31 C 5.549408 1.354379 4.061891 3.675723 3.631251 32 H 8.066041 6.882728 6.637835 4.722725 3.121428 33 H 6.777069 3.370780 4.832727 4.223358 2.134966 34 H 4.207533 4.772230 5.746226 0.973216 3.150501 35 H 2.829579 2.254659 6.198952 3.357245 4.131169 36 H 2.454557 7.152786 10.646398 6.104240 6.877377 37 H 4.419496 8.617681 11.429122 6.643679 7.283772 38 H 6.773613 10.715010 12.791557 8.059059 8.784296 39 H 7.120265 9.727816 9.943305 5.866066 7.428471 40 H 4.916480 7.347060 8.115750 3.686229 5.583077 41 H 6.587669 4.512521 2.587299 2.255837 3.713966 42 H 8.832429 4.506666 2.586134 5.983389 6.025078 43 H 7.288428 2.555759 4.507699 5.757001 5.372172 44 H 4.133212 2.285176 6.119911 3.359213 2.080575 45 H 3.554823 3.824988 6.741527 2.718408 2.044749 46 H 4.191451 4.685177 5.556213 2.573563 5.127236 47 H 3.455138 4.414225 6.597535 3.913924 5.940367 48 H 4.602992 3.546782 4.882045 3.292716 5.219838 6 7 8 9 10 6 N 0.000000 7 N 2.260382 0.000000 8 N 4.432131 6.402596 0.000000 9 N 9.150160 11.248541 7.630080 0.000000 10 C 1.319267 1.359700 5.717546 9.934039 0.000000 11 C 2.202676 1.319088 5.634602 11.311003 2.087025 12 C 2.430507 3.601866 3.333107 9.983013 3.470200 13 C 3.281326 4.357288 2.971877 10.022212 4.251388 14 C 4.605548 5.854962 2.481749 10.055965 5.702566 15 C 5.698983 6.845674 3.181401 10.377309 6.710077 16 C 4.724933 6.416345 1.300810 8.886456 5.984429 17 C 6.083637 8.075436 2.308188 7.752996 7.401350 18 C 5.263463 7.372986 1.381362 6.860879 6.568342 19 C 8.224534 10.378541 6.489668 1.157651 9.092700 20 C 5.634829 7.865556 2.466741 5.386545 6.861306 21 C 6.556268 8.805912 3.730826 4.830921 7.746971 22 C 7.269531 9.523227 4.876523 3.508039 8.354470 23 C 7.169528 9.385101 5.083510 2.596156 8.156662 24 C 6.335232 8.506136 4.251951 3.509476 7.316259 25 C 5.510378 7.702810 2.870804 4.833131 6.622850 26 C 3.986343 4.265317 4.440752 11.387678 4.581888 27 C 4.334532 4.305601 5.230152 11.617617 4.655846 28 C 5.403381 4.844237 6.579413 12.950012 5.479265 29 C 6.095118 5.319329 7.233483 14.003148 6.164751 30 C 5.852870 5.282412 6.688744 13.820976 6.108025 31 C 4.865536 4.774839 5.350051 12.574555 5.365492 32 H 2.098746 2.151202 6.342903 9.647882 1.080483 33 H 3.230720 2.149374 6.117955 12.249926 3.148359 34 H 3.140426 4.892343 2.017923 8.195091 4.250388 35 H 5.106314 6.115735 3.320135 10.943567 6.145519 36 H 6.965967 8.982535 3.350414 7.703040 8.273510 37 H 6.936690 9.139321 4.066492 5.637314 8.155365 38 H 8.107770 10.344640 5.835945 3.485508 9.165266 39 H 6.580477 8.639446 4.895455 3.488346 7.435432 40 H 5.083115 7.166910 2.522325 5.649604 6.165383 41 H 4.128365 4.367337 5.001863 10.850675 4.451566 42 H 7.032839 6.027374 8.309495 15.016296 6.975057 43 H 6.648072 5.968000 7.433447 14.706242 6.883689 44 H 3.261160 3.979004 4.027275 10.884086 4.129342 45 H 2.509273 4.193756 2.709078 9.111857 3.746299 46 H 5.567212 6.850026 2.989462 9.647954 6.561340 47 H 6.612045 7.848964 3.484489 10.561917 7.686741 48 H 6.026609 6.828716 4.184120 11.336829 6.888103 11 12 13 14 15 11 C 0.000000 12 C 2.527974 0.000000 13 C 3.334460 1.550526 0.000000 14 C 4.759359 2.549610 1.560439 0.000000 15 C 5.825886 3.915144 2.550575 1.534620 0.000000 16 C 5.434343 2.958509 2.521813 1.506980 2.484059 17 C 7.229733 4.777207 4.821683 3.914413 4.673015 18 C 6.666111 4.351815 4.275615 3.672512 4.353486 19 C 10.354537 8.911770 8.942792 8.929497 9.280583 20 C 7.374842 5.320952 5.292895 4.940726 5.492002 21 C 8.367467 6.355676 6.530210 6.145810 6.778863 22 C 9.243274 7.431296 7.599650 7.346262 7.896957 23 C 9.230998 7.616341 7.633736 7.542970 7.941821 24 C 8.341565 6.780658 6.611635 6.606862 6.885774 25 C 7.366420 5.586255 5.354778 5.243684 5.573047 26 C 3.206828 2.504627 1.523906 2.532184 3.010712 27 C 3.576427 3.565376 2.535950 3.624358 3.678568 28 C 4.209220 4.694290 3.806397 4.771281 4.691580 29 C 4.524052 5.048208 4.347076 5.124486 5.149235 30 C 4.231947 4.362411 3.843012 4.418941 4.694065 31 C 3.578335 3.086678 2.554030 3.115842 3.654652 32 H 3.130052 4.455324 5.176931 6.605814 7.552436 33 H 1.081514 2.861473 3.530231 4.820902 5.842665 34 H 4.280756 2.620026 1.930578 2.537334 3.110356 35 H 4.896674 2.768214 2.166106 1.093149 2.159882 36 H 8.160420 5.739076 5.881314 4.950213 5.670911 37 H 8.614019 6.507125 6.812831 6.303959 7.050413 38 H 10.085620 8.292882 8.560415 8.277429 8.876861 39 H 8.586402 7.242042 6.960185 7.088848 7.232661 40 H 6.807406 5.102355 4.640451 4.620030 4.798910 41 H 3.873988 3.816352 2.737355 3.874161 3.818404 42 H 5.347112 6.092741 5.429963 6.176947 6.119722 43 H 4.892799 5.038241 4.688013 5.090192 5.413419 44 H 2.747757 1.091419 2.187847 2.819272 4.241303 45 H 3.314245 1.091384 2.179349 2.760569 4.184545 46 H 5.987362 4.195997 2.768675 2.163722 1.091772 47 H 6.788716 4.713393 3.502756 2.170740 1.092167 48 H 5.788999 4.239920 2.808852 2.172734 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.431470 0.000000 18 C 2.224599 1.366768 0.000000 19 C 7.738118 6.608994 5.703238 0.000000 20 C 3.595751 2.535216 1.474447 4.228895 0.000000 21 C 4.715673 3.026015 2.502189 3.721536 1.400747 22 C 5.972855 4.403308 3.774441 2.455026 2.420956 23 C 6.315959 5.195816 4.264747 1.438505 2.790391 24 C 5.539856 4.937512 3.764897 2.455940 2.420743 25 C 4.155686 3.756968 2.487032 3.723313 1.400162 26 C 3.863378 6.243455 5.766902 10.334563 6.787541 27 C 4.890988 7.263829 6.600961 10.627547 7.438636 28 C 6.141579 8.547509 7.950751 11.977896 8.820502 29 C 6.577872 8.978636 8.569763 12.991854 9.587327 30 C 5.856463 8.179914 7.950168 12.761032 9.097499 31 C 4.507495 6.814749 6.586883 11.495686 7.753865 32 H 6.774014 8.017786 7.092888 8.900847 7.175846 33 H 5.697284 7.618748 7.195715 11.262541 8.056569 34 H 2.525385 4.288555 3.269255 7.143334 3.861600 35 H 2.119487 4.254850 4.325715 9.803508 5.701228 36 H 3.490430 1.079769 2.208557 6.598793 2.934344 37 H 4.817009 2.738196 2.724350 4.589060 2.160162 38 H 6.862203 5.071059 4.650359 2.671718 3.405893 39 H 6.185813 5.877578 4.636540 2.673489 3.405614 40 H 3.775392 4.023829 2.684507 4.599272 2.149902 41 H 4.929733 7.195637 6.357617 9.904079 7.011791 42 H 7.643535 10.045241 9.648464 14.019444 10.661830 43 H 6.489254 8.716766 8.630079 13.628518 9.850414 44 H 3.353603 5.092153 4.943421 9.796656 6.054386 45 H 2.565960 3.935366 3.495980 8.028556 4.410550 46 H 2.756858 4.788385 4.187320 8.587868 5.091514 47 H 2.697197 4.485598 4.405829 9.456497 5.600184 48 H 3.438075 5.707043 5.407517 10.256025 6.536792 21 22 23 24 25 21 C 0.000000 22 C 1.385910 0.000000 23 C 2.407217 1.399739 0.000000 24 C 2.790489 2.427879 1.398797 0.000000 25 C 2.416553 2.791398 2.407832 1.387013 0.000000 26 C 8.046526 9.096538 9.061785 7.969767 6.753686 27 C 8.759201 9.680737 9.450713 8.244848 7.149265 28 C 10.140600 11.066987 10.821159 9.598232 8.522282 29 C 10.864487 11.889198 11.773065 10.610163 9.455208 30 C 10.305274 11.425874 11.470512 10.404544 9.165813 31 C 8.940003 10.080885 10.179447 9.161267 7.894025 32 H 7.978918 8.418583 8.108843 7.313063 6.811676 33 H 9.071836 10.035326 10.086686 9.185566 8.128394 34 H 5.185517 6.066717 5.892218 4.771982 3.595505 35 H 6.792738 8.065196 8.393652 7.546959 6.171015 36 H 2.926108 4.245190 5.258635 5.274821 4.278765 37 H 1.084785 2.136313 3.387290 3.875036 3.402957 38 H 2.150090 1.084049 2.155576 3.407978 3.875393 39 H 3.874592 3.408182 2.154725 1.084135 2.150838 40 H 3.396710 3.875173 3.392847 2.146079 1.083813 41 H 8.355282 9.162927 8.798662 7.536411 6.540949 42 H 11.944479 12.960049 12.818685 11.636917 10.501669 43 H 11.006403 12.178574 12.309794 11.294338 10.024312 44 H 7.000993 8.156659 8.471752 7.712838 6.482161 45 H 5.349347 6.436996 6.717501 6.000639 4.819613 46 H 6.446078 7.436260 7.311819 6.159550 4.925462 47 H 6.795811 7.954018 8.103041 7.141564 5.826840 48 H 7.838506 8.943563 8.939791 7.832480 6.547777 26 27 28 29 30 26 C 0.000000 27 C 1.394227 0.000000 28 C 2.403786 1.386501 0.000000 29 C 2.823629 2.432064 1.385752 0.000000 30 C 2.444060 2.791891 2.383058 1.391208 0.000000 31 C 1.394725 2.381702 2.719662 2.392883 1.384692 32 H 5.552710 5.487016 6.280974 7.057015 7.108200 33 H 3.032486 3.498440 3.865256 3.861264 3.434024 34 H 3.200103 3.614558 5.000753 5.882802 5.639630 35 H 2.741022 4.019531 4.968213 5.020714 4.066789 36 H 7.295306 8.338225 9.615026 10.012470 9.167448 37 H 8.331445 9.182063 10.544163 11.151088 10.468419 38 H 10.069864 10.699312 12.085162 12.874929 12.364459 39 H 8.208601 8.302270 9.609328 10.716553 10.650717 40 H 5.944829 6.223920 7.578769 8.565581 8.370298 41 H 2.150293 1.082353 2.147438 3.406074 3.874084 42 H 3.906603 3.404954 2.144320 1.083302 2.166436 43 H 3.409771 3.874883 3.381792 2.166877 1.083631 44 H 2.734643 3.976071 4.899797 4.948532 4.015694 45 H 3.455955 4.472696 5.687818 6.108382 5.409389 46 H 3.354126 3.701941 4.813227 5.532715 5.306501 47 H 4.010447 4.733006 5.662919 6.000336 5.448070 48 H 2.669571 3.176326 3.943651 4.293754 3.928773 31 32 33 34 35 31 C 0.000000 32 H 6.403997 0.000000 33 H 2.985141 4.162935 0.000000 34 H 4.435758 4.875798 4.866899 0.000000 35 H 2.797198 7.124382 4.749130 3.537367 0.000000 36 H 7.807055 8.844973 8.552252 5.328789 5.198075 37 H 9.086030 8.459218 9.247898 5.716626 6.796454 38 H 11.006578 9.191513 10.878948 7.091325 8.933406 39 H 9.478667 7.334114 9.461131 5.045448 8.092393 40 H 7.153780 6.413915 7.535610 2.799311 5.631879 41 H 3.371668 5.135734 4.074822 3.180600 4.512911 42 H 3.388333 7.819704 4.622115 6.935320 6.028263 43 H 2.134225 7.903571 3.961644 6.557800 4.535920 44 H 2.783874 5.164323 2.711593 3.616045 2.593574 45 H 4.091560 4.592559 3.805428 2.508377 3.090033 46 H 4.300681 7.292732 6.165608 2.664642 3.062097 47 H 4.451364 8.527797 6.769331 3.939124 2.514801 48 H 3.125511 7.769956 5.649151 3.753388 2.484503 36 37 38 39 40 36 H 0.000000 37 H 2.311051 0.000000 38 H 4.711610 2.465902 0.000000 39 H 6.288607 4.959099 4.299958 0.000000 40 H 4.747144 4.296803 4.959186 2.480790 0.000000 41 H 8.272995 8.891294 10.205182 7.488386 5.566245 42 H 11.074279 12.234205 13.949807 11.705109 9.593117 43 H 9.652098 11.083032 13.083035 11.595465 9.274475 44 H 5.984418 7.004177 8.960361 8.238289 6.052672 45 H 4.847449 5.464344 7.261207 6.569736 4.507278 46 H 5.797909 6.875913 8.462458 6.391853 4.043999 47 H 5.374344 6.977091 8.885687 7.563390 5.165058 48 H 6.702802 8.112148 9.933949 8.103131 5.708214 41 42 43 44 45 41 H 0.000000 42 H 4.286495 0.000000 43 H 4.957182 2.530536 0.000000 44 H 4.471525 5.945111 4.487226 0.000000 45 H 4.555963 7.163286 6.055596 1.778508 0.000000 46 H 3.526487 6.497305 6.144820 4.758521 4.372336 47 H 4.895280 6.922646 6.035463 4.926170 4.844746 48 H 3.510719 5.197998 4.643696 4.446355 4.747255 46 47 48 46 H 0.000000 47 H 1.777080 0.000000 48 H 1.775594 1.773167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2366770 0.0724228 0.0649094 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8015836467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.005948 0.001215 0.001242 Rot= 1.000000 0.000071 -0.000102 0.000038 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2387 2221. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3112 1519. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87337449 A.U. after 10 cycles NFock= 10 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 -0.000067925 0.000085898 -0.000069002 2 9 -0.000331292 -0.000136804 0.000058262 3 9 -0.000453377 0.000140474 0.000253634 4 8 -0.000570226 0.000053138 0.000403478 5 7 -0.000393903 -0.000695484 0.000166914 6 7 -0.000085717 0.000057436 -0.000074924 7 7 -0.000407718 -0.000223770 0.000036304 8 7 -0.000077161 0.000061402 -0.000207794 9 7 -0.000220116 0.000090159 -0.000132640 10 6 -0.000000311 0.000102643 -0.000124400 11 6 0.000463332 0.000416712 0.000091996 12 6 0.000429070 0.000202043 0.000071886 13 6 0.000205627 -0.000023483 0.000081993 14 6 0.000288499 0.000055386 0.000082459 15 6 -0.000015346 0.000001436 0.000042728 16 6 0.000011794 -0.000149048 0.000037700 17 6 0.000008546 0.000065441 0.000007427 18 6 0.000153304 -0.000085626 -0.000092833 19 6 0.000351047 -0.000137139 0.000195109 20 6 0.000081146 -0.000009789 0.000017226 21 6 0.000176286 -0.000120329 -0.000186122 22 6 0.000018480 0.000029198 -0.000330262 23 6 0.000045506 -0.000053030 0.000116339 24 6 -0.000330519 0.000118424 0.000136534 25 6 -0.000129990 0.000046935 0.000095067 26 6 0.000019081 -0.000012982 -0.000150620 27 6 -0.000083485 -0.000098565 -0.000000212 28 6 0.000466071 -0.000104393 -0.000371374 29 6 0.000008348 -0.000016594 0.000015829 30 6 0.000027068 -0.000044467 0.000055594 31 6 0.000186399 0.000087359 -0.000107933 32 1 -0.000018709 0.000009594 -0.000008909 33 1 0.000024459 -0.000040027 -0.000110698 34 1 0.000134172 0.000048744 -0.000085090 35 1 -0.000096540 0.000247519 -0.000130046 36 1 0.000043617 -0.000009678 -0.000034587 37 1 -0.000046514 0.000062200 -0.000031890 38 1 0.000094692 -0.000043259 0.000022718 39 1 0.000025157 -0.000006822 0.000087005 40 1 -0.000067610 0.000054771 -0.000017422 41 1 -0.000014702 0.000078709 0.000047391 42 1 0.000051178 -0.000028255 0.000021155 43 1 -0.000043154 -0.000006282 0.000038987 44 1 0.000012078 0.000005825 -0.000051198 45 1 0.000068746 -0.000050179 0.000121204 46 1 0.000022052 0.000045683 -0.000015095 47 1 -0.000018956 -0.000073219 0.000012174 48 1 0.000057516 0.000002097 0.000015941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695484 RMS 0.000168223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538868 RMS 0.000120504 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= -4.63D-05 DEPred=-5.26D-05 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 8.06D-02 DXNew= 6.4245D-01 2.4167D-01 Trust test= 8.81D-01 RLast= 8.06D-02 DXMaxT set to 3.82D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00262 0.00307 0.00643 0.00725 0.00917 Eigenvalues --- 0.01105 0.01106 0.01227 0.01497 0.01544 Eigenvalues --- 0.01606 0.01683 0.01701 0.01792 0.01813 Eigenvalues --- 0.02042 0.02098 0.02106 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02194 0.02204 0.02209 Eigenvalues --- 0.02216 0.02217 0.02233 0.02242 0.02251 Eigenvalues --- 0.02264 0.02268 0.02274 0.02367 0.02465 Eigenvalues --- 0.02523 0.02556 0.03095 0.04252 0.04579 Eigenvalues --- 0.04961 0.05346 0.05389 0.05606 0.05660 Eigenvalues --- 0.05882 0.06522 0.07612 0.09413 0.12651 Eigenvalues --- 0.15771 0.15940 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16154 0.16979 Eigenvalues --- 0.17524 0.18849 0.20658 0.21996 0.22160 Eigenvalues --- 0.22455 0.22929 0.23157 0.23515 0.23677 Eigenvalues --- 0.23911 0.23946 0.24600 0.24808 0.24985 Eigenvalues --- 0.24993 0.24997 0.24999 0.25000 0.25242 Eigenvalues --- 0.26198 0.26914 0.28044 0.29016 0.29414 Eigenvalues --- 0.30803 0.31049 0.33044 0.34409 0.34518 Eigenvalues --- 0.34535 0.34616 0.34680 0.34918 0.35138 Eigenvalues --- 0.35378 0.35450 0.35492 0.35531 0.35547 Eigenvalues --- 0.35562 0.35603 0.35752 0.35845 0.36045 Eigenvalues --- 0.36562 0.38907 0.39729 0.41910 0.42537 Eigenvalues --- 0.43117 0.43229 0.45091 0.45650 0.45769 Eigenvalues --- 0.46723 0.46807 0.46872 0.47057 0.47210 Eigenvalues --- 0.47783 0.47976 0.48129 0.49618 0.52425 Eigenvalues --- 0.52763 0.53840 0.54112 0.56766 0.59394 Eigenvalues --- 0.62757 0.64831 1.29561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.51357562D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65031 0.26852 0.05607 -0.09678 0.12187 Iteration 1 RMS(Cart)= 0.01082060 RMS(Int)= 0.00002346 Iteration 2 RMS(Cart)= 0.00004148 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28118 -0.00006 0.00009 -0.00038 -0.00029 3.28089 R2 3.24576 0.00009 -0.00000 0.00035 0.00035 3.24610 R3 2.55941 0.00026 -0.00001 0.00048 0.00047 2.55988 R4 2.53648 -0.00054 -0.00003 -0.00084 -0.00087 2.53560 R5 2.65323 -0.00036 -0.00005 -0.00067 -0.00071 2.65252 R6 1.83911 -0.00011 -0.00006 -0.00005 -0.00010 1.83901 R7 2.54745 -0.00014 0.00004 -0.00051 -0.00047 2.54698 R8 2.54407 0.00025 0.00005 0.00054 0.00058 2.54465 R9 2.73709 -0.00054 0.00010 -0.00158 -0.00148 2.73561 R10 2.49305 0.00002 -0.00002 0.00004 0.00002 2.49308 R11 2.56946 -0.00014 0.00002 -0.00030 -0.00028 2.56918 R12 2.49272 -0.00045 -0.00001 -0.00100 -0.00101 2.49171 R13 2.45817 -0.00024 0.00000 -0.00029 -0.00028 2.45789 R14 2.61040 -0.00019 0.00006 -0.00051 -0.00045 2.60994 R15 2.18764 -0.00027 0.00001 -0.00023 -0.00022 2.18743 R16 2.04182 -0.00002 0.00000 -0.00014 -0.00014 2.04168 R17 2.04377 0.00005 -0.00001 0.00012 0.00011 2.04388 R18 2.93007 -0.00012 0.00027 -0.00116 -0.00088 2.92919 R19 2.06248 0.00000 -0.00006 0.00036 0.00029 2.06277 R20 2.06242 0.00012 -0.00008 0.00053 0.00045 2.06287 R21 2.94880 -0.00045 0.00020 -0.00141 -0.00121 2.94759 R22 2.87976 0.00007 -0.00008 0.00012 0.00004 2.87980 R23 2.90001 -0.00002 -0.00002 0.00003 0.00001 2.90002 R24 2.84778 -0.00037 0.00019 -0.00121 -0.00102 2.84676 R25 2.06575 0.00025 0.00003 0.00045 0.00049 2.06624 R26 2.06315 -0.00001 -0.00003 0.00003 0.00000 2.06315 R27 2.06390 0.00006 -0.00002 0.00024 0.00022 2.06412 R28 2.06425 -0.00001 0.00003 -0.00015 -0.00012 2.06413 R29 2.58282 0.00007 -0.00003 0.00012 0.00010 2.58291 R30 2.04047 -0.00005 0.00001 -0.00018 -0.00017 2.04030 R31 2.78630 -0.00004 0.00001 -0.00010 -0.00008 2.78622 R32 2.71838 0.00014 -0.00004 0.00048 0.00043 2.71882 R33 2.64703 -0.00024 0.00004 -0.00065 -0.00061 2.64642 R34 2.64592 -0.00030 0.00007 -0.00086 -0.00078 2.64514 R35 2.61899 0.00000 -0.00002 0.00010 0.00008 2.61907 R36 2.04995 0.00005 -0.00000 0.00015 0.00015 2.05009 R37 2.64512 -0.00020 0.00005 -0.00061 -0.00056 2.64456 R38 2.04856 0.00001 0.00001 -0.00001 -0.00000 2.04855 R39 2.64334 -0.00017 0.00003 -0.00047 -0.00043 2.64291 R40 2.62108 0.00004 -0.00003 0.00020 0.00017 2.62125 R41 2.04872 -0.00001 0.00001 -0.00007 -0.00006 2.04866 R42 2.04811 0.00001 -0.00000 0.00003 0.00003 2.04814 R43 2.63471 -0.00004 -0.00000 -0.00017 -0.00018 2.63453 R44 2.63565 0.00000 -0.00003 0.00007 0.00004 2.63568 R45 2.62011 0.00006 0.00001 0.00006 0.00007 2.62018 R46 2.04535 -0.00004 0.00001 -0.00007 -0.00006 2.04529 R47 2.61869 -0.00005 0.00005 -0.00020 -0.00016 2.61853 R48 2.62900 0.00005 -0.00002 0.00016 0.00015 2.62915 R49 2.04714 -0.00002 0.00001 -0.00010 -0.00009 2.04706 R50 2.61669 -0.00009 0.00001 -0.00021 -0.00020 2.61649 R51 2.04777 0.00001 -0.00000 0.00004 0.00004 2.04780 A1 1.56193 -0.00020 0.00009 -0.00076 -0.00067 1.56127 A2 1.87121 0.00020 -0.00034 0.00231 0.00198 1.87319 A3 1.91421 -0.00008 -0.00007 0.00038 0.00031 1.91452 A4 2.10617 0.00009 -0.00019 0.00028 0.00010 2.10627 A5 2.26011 -0.00001 0.00024 -0.00056 -0.00032 2.25979 A6 1.78898 -0.00004 0.00008 -0.00106 -0.00098 1.78799 A7 1.78625 0.00008 0.00003 -0.00061 -0.00058 1.78567 A8 1.95547 -0.00002 0.00006 -0.00004 0.00002 1.95548 A9 2.00832 0.00001 -0.00005 0.00113 0.00107 2.00940 A10 2.12356 0.00000 0.00003 -0.00056 -0.00053 2.12303 A11 2.15129 -0.00001 0.00002 -0.00056 -0.00054 2.15075 A12 1.92697 0.00003 0.00002 0.00016 0.00018 1.92715 A13 2.14266 0.00002 -0.00004 0.00034 0.00030 2.14296 A14 2.21351 -0.00004 0.00002 -0.00047 -0.00046 2.21306 A15 1.94533 -0.00014 0.00014 -0.00066 -0.00052 1.94481 A16 1.90588 0.00004 0.00021 -0.00044 -0.00023 1.90566 A17 1.85682 0.00001 -0.00030 0.00025 -0.00004 1.85678 A18 1.93050 0.00001 0.00015 -0.00058 -0.00043 1.93007 A19 1.91884 0.00005 -0.00013 0.00043 0.00031 1.91915 A20 1.90470 0.00002 -0.00010 0.00106 0.00096 1.90566 A21 1.91602 -0.00023 0.00003 -0.00077 -0.00074 1.91528 A22 1.93094 0.00003 0.00033 -0.00065 -0.00032 1.93062 A23 1.86428 0.00020 -0.00020 0.00113 0.00093 1.86522 A24 1.92126 0.00014 0.00033 -0.00052 -0.00019 1.92107 A25 1.90424 0.00019 0.00020 0.00042 0.00062 1.90486 A26 1.92615 -0.00032 -0.00071 0.00044 -0.00026 1.92589 A27 1.93710 0.00011 -0.00012 0.00013 0.00000 1.93711 A28 1.93007 -0.00017 0.00067 -0.00238 -0.00171 1.92836 A29 1.88737 -0.00006 -0.00033 0.00034 0.00001 1.88738 A30 1.91126 -0.00007 0.00015 -0.00117 -0.00102 1.91024 A31 1.90958 0.00001 -0.00031 0.00164 0.00133 1.91091 A32 1.88755 0.00017 -0.00007 0.00155 0.00148 1.88904 A33 1.91624 -0.00006 0.00000 -0.00057 -0.00057 1.91567 A34 1.92550 0.00007 0.00000 0.00063 0.00064 1.92613 A35 1.92806 -0.00001 -0.00008 0.00011 0.00003 1.92809 A36 1.90099 0.00000 0.00005 -0.00006 -0.00001 1.90099 A37 1.89842 -0.00001 0.00002 -0.00049 -0.00047 1.89794 A38 1.89410 0.00001 0.00000 0.00037 0.00037 1.89447 A39 1.98703 0.00021 -0.00013 0.00073 0.00060 1.98763 A40 2.13057 0.00031 -0.00020 0.00114 0.00095 2.13152 A41 2.16532 -0.00052 0.00029 -0.00178 -0.00149 2.16383 A42 1.92604 0.00007 -0.00006 0.00054 0.00049 1.92653 A43 2.11138 -0.00001 0.00008 -0.00019 -0.00012 2.11126 A44 2.24550 -0.00006 -0.00003 -0.00033 -0.00036 2.24514 A45 1.99422 -0.00006 0.00003 -0.00047 -0.00044 1.99379 A46 2.08476 0.00001 0.00002 0.00006 0.00008 2.08484 A47 2.20410 0.00005 -0.00005 0.00041 0.00036 2.20446 A48 2.11112 0.00006 -0.00003 0.00035 0.00033 2.11145 A49 2.09060 0.00003 0.00000 0.00014 0.00014 2.09074 A50 2.08146 -0.00009 0.00002 -0.00049 -0.00047 2.08099 A51 2.10540 0.00006 -0.00002 0.00032 0.00030 2.10570 A52 2.09741 -0.00009 0.00002 -0.00059 -0.00057 2.09685 A53 2.08021 0.00003 -0.00000 0.00025 0.00025 2.08046 A54 2.08690 0.00011 -0.00002 0.00053 0.00051 2.08741 A55 2.10387 0.00005 -0.00002 0.00050 0.00048 2.10435 A56 2.09238 -0.00016 0.00004 -0.00103 -0.00100 2.09138 A57 2.09012 0.00013 -0.00001 0.00051 0.00050 2.09061 A58 2.09254 0.00013 -0.00004 0.00067 0.00063 2.09317 A59 2.10052 -0.00025 0.00005 -0.00118 -0.00112 2.09940 A60 2.08758 0.00017 -0.00004 0.00085 0.00081 2.08839 A61 2.09226 -0.00018 0.00004 -0.00105 -0.00102 2.09124 A62 2.10334 0.00001 0.00000 0.00021 0.00021 2.10355 A63 2.10444 -0.00000 0.00000 -0.00003 -0.00003 2.10441 A64 2.08281 -0.00009 0.00002 -0.00062 -0.00060 2.08222 A65 2.09591 0.00009 -0.00002 0.00065 0.00063 2.09654 A66 2.10536 0.00007 0.00007 -0.00026 -0.00019 2.10516 A67 2.13011 -0.00011 -0.00008 0.00004 -0.00004 2.13007 A68 2.04716 0.00005 0.00004 0.00020 0.00024 2.04741 A69 2.08809 -0.00001 -0.00001 -0.00002 -0.00003 2.08805 A70 2.09415 -0.00004 -0.00002 -0.00025 -0.00027 2.09388 A71 2.10092 0.00005 0.00003 0.00026 0.00029 2.10121 A72 2.06941 0.00009 0.00002 0.00028 0.00030 2.06971 A73 2.07341 -0.00004 0.00002 -0.00019 -0.00017 2.07324 A74 2.14036 -0.00005 -0.00004 -0.00010 -0.00013 2.14023 A75 2.06332 0.00003 0.00004 0.00005 0.00009 2.06342 A76 2.09558 -0.00007 -0.00005 -0.00033 -0.00038 2.09520 A77 2.12429 0.00004 0.00000 0.00028 0.00028 2.12457 A78 2.07848 0.00001 -0.00003 0.00010 0.00007 2.07856 A79 2.12457 0.00005 0.00002 0.00029 0.00031 2.12487 A80 2.08014 -0.00006 0.00001 -0.00039 -0.00038 2.07976 A81 2.07943 0.00002 -0.00002 0.00028 0.00026 2.07968 A82 2.05471 0.00002 0.00003 -0.00001 0.00002 2.05473 A83 2.14895 -0.00003 -0.00000 -0.00024 -0.00024 2.14871 A84 3.14162 -0.00011 -0.00106 -0.00132 -0.00238 3.13924 A85 3.14245 0.00005 0.00144 -0.00190 -0.00046 3.14199 D1 -0.00052 0.00000 0.00102 -0.00304 -0.00203 -0.00254 D2 3.11715 0.00002 -0.00028 0.00103 0.00075 3.11791 D3 0.00767 -0.00002 -0.00081 0.00211 0.00130 0.00897 D4 -3.11115 0.00001 -0.00030 0.00131 0.00101 -3.11014 D5 1.17639 -0.00009 -0.00220 0.00247 0.00026 1.17666 D6 -0.94747 -0.00014 -0.00285 0.00405 0.00120 -0.94627 D7 -3.04438 0.00012 -0.00207 0.00319 0.00113 -3.04326 D8 0.00819 -0.00001 -0.00010 0.00026 0.00016 0.00835 D9 3.07811 0.00001 -0.00030 0.00162 0.00132 3.07943 D10 -0.01023 0.00001 -0.00005 0.00019 0.00014 -0.01009 D11 3.14050 -0.00005 0.00022 -0.00247 -0.00224 3.13826 D12 -3.07192 -0.00001 0.00021 -0.00138 -0.00117 -3.07310 D13 0.07881 -0.00008 0.00048 -0.00404 -0.00356 0.07525 D14 -1.58042 -0.00004 0.00017 -0.00191 -0.00173 -1.58215 D15 2.56466 0.00001 -0.00026 -0.00043 -0.00069 2.56397 D16 0.51119 -0.00004 -0.00008 -0.00159 -0.00167 0.50952 D17 1.47368 -0.00002 -0.00010 -0.00019 -0.00029 1.47340 D18 -0.66443 0.00003 -0.00053 0.00129 0.00076 -0.66367 D19 -2.71789 -0.00002 -0.00035 0.00012 -0.00023 -2.71812 D20 -0.00381 0.00000 0.00021 -0.00065 -0.00043 -0.00424 D21 3.13119 0.00000 -0.00004 0.00014 0.00011 3.13129 D22 -0.00205 0.00001 -0.00024 0.00076 0.00052 -0.00153 D23 -3.13693 0.00000 0.00001 -0.00004 -0.00003 -3.13696 D24 0.00725 -0.00001 0.00016 -0.00054 -0.00038 0.00687 D25 3.13924 0.00006 -0.00012 0.00225 0.00213 3.14136 D26 -0.00679 0.00001 -0.00092 0.00307 0.00215 -0.00464 D27 -3.12392 -0.00002 0.00042 -0.00114 -0.00072 -3.12464 D28 0.01308 -0.00002 0.00027 -0.00141 -0.00113 0.01195 D29 3.14046 -0.00001 0.00028 -0.00127 -0.00099 3.13947 D30 0.92522 0.00008 -0.00243 0.00252 0.00009 0.92531 D31 3.05485 0.00006 -0.00179 0.00087 -0.00092 3.05394 D32 -1.11226 -0.00013 -0.00232 0.00136 -0.00097 -1.11322 D33 3.04912 0.00005 -0.00196 0.00111 -0.00085 3.04827 D34 -1.10443 0.00003 -0.00131 -0.00055 -0.00186 -1.10629 D35 1.01165 -0.00016 -0.00185 -0.00006 -0.00191 1.00974 D36 -1.12934 0.00012 -0.00207 0.00234 0.00027 -1.12907 D37 1.00030 0.00010 -0.00142 0.00068 -0.00074 0.99956 D38 3.11638 -0.00009 -0.00196 0.00117 -0.00079 3.11559 D39 -0.99932 -0.00008 -0.00351 0.00029 -0.00321 -1.00253 D40 1.12552 -0.00021 -0.00295 -0.00273 -0.00567 1.11984 D41 -3.09399 -0.00013 -0.00284 -0.00201 -0.00485 -3.09884 D42 -3.12009 0.00010 -0.00398 0.00203 -0.00194 -3.12203 D43 -0.99526 -0.00003 -0.00341 -0.00099 -0.00441 -0.99966 D44 1.06842 0.00005 -0.00331 -0.00027 -0.00358 1.06484 D45 1.06017 -0.00002 -0.00398 0.00156 -0.00242 1.05775 D46 -3.09819 -0.00015 -0.00342 -0.00146 -0.00488 -3.10307 D47 -1.03451 -0.00007 -0.00332 -0.00074 -0.00406 -1.03857 D48 -0.02390 -0.00009 -0.00591 -0.00220 -0.00810 -0.03200 D49 -3.12879 -0.00016 -0.00697 -0.00146 -0.00843 -3.13722 D50 2.04621 -0.00016 -0.00588 -0.00225 -0.00813 2.03808 D51 -1.05868 -0.00023 -0.00694 -0.00152 -0.00846 -1.06714 D52 -2.12388 -0.00007 -0.00579 -0.00235 -0.00813 -2.13201 D53 1.05441 -0.00013 -0.00685 -0.00162 -0.00846 1.04595 D54 1.01483 -0.00009 0.00127 -0.00643 -0.00515 1.00968 D55 3.11009 -0.00008 0.00134 -0.00646 -0.00512 3.10497 D56 -1.07885 -0.00003 0.00129 -0.00552 -0.00423 -1.08307 D57 -1.12096 0.00009 0.00041 -0.00272 -0.00231 -1.12327 D58 0.97430 0.00010 0.00047 -0.00275 -0.00228 0.97202 D59 3.06855 0.00015 0.00043 -0.00181 -0.00138 3.06717 D60 3.09623 -0.00008 0.00059 -0.00488 -0.00429 3.09194 D61 -1.09170 -0.00008 0.00065 -0.00491 -0.00426 -1.09596 D62 1.00256 -0.00003 0.00061 -0.00398 -0.00337 0.99919 D63 2.37759 -0.00008 -0.00015 -0.00535 -0.00550 2.37209 D64 -0.79041 -0.00005 -0.00160 -0.00081 -0.00241 -0.79282 D65 -1.76561 -0.00009 0.00024 -0.00755 -0.00731 -1.77292 D66 1.34958 -0.00007 -0.00120 -0.00301 -0.00422 1.34536 D67 0.31403 -0.00001 -0.00010 -0.00533 -0.00543 0.30860 D68 -2.85397 0.00001 -0.00154 -0.00079 -0.00233 -2.85630 D69 -0.01322 0.00002 0.00049 -0.00090 -0.00040 -0.01363 D70 -3.13947 0.00001 0.00048 -0.00103 -0.00055 -3.14002 D71 3.10337 0.00000 -0.00007 -0.00002 -0.00009 3.10328 D72 -0.02287 -0.00001 -0.00008 -0.00016 -0.00024 -0.02311 D73 2.85089 0.00000 -0.00028 0.00112 0.00083 2.85173 D74 -0.29267 0.00000 -0.00034 0.00111 0.00078 -0.29189 D75 -0.30677 0.00001 -0.00027 0.00126 0.00099 -0.30578 D76 2.83285 0.00001 -0.00032 0.00125 0.00093 2.83378 D77 3.12716 -0.00001 -0.00007 -0.00006 -0.00013 3.12702 D78 -0.03405 -0.00002 -0.00003 -0.00087 -0.00091 -0.03496 D79 -0.01248 -0.00000 -0.00001 -0.00006 -0.00007 -0.01255 D80 3.10950 -0.00002 0.00002 -0.00087 -0.00085 3.10865 D81 -3.13060 0.00001 0.00005 0.00019 0.00024 -3.13035 D82 0.00377 0.00001 0.00001 0.00055 0.00055 0.00432 D83 0.00906 0.00000 -0.00000 0.00019 0.00019 0.00925 D84 -3.13976 0.00001 -0.00005 0.00054 0.00050 -3.13926 D85 0.00708 -0.00000 0.00003 -0.00016 -0.00014 0.00694 D86 3.13893 -0.00001 0.00002 -0.00036 -0.00034 3.13859 D87 -3.11510 0.00001 -0.00001 0.00065 0.00064 -3.11445 D88 0.01676 0.00001 -0.00001 0.00045 0.00044 0.01720 D89 3.13972 0.00000 -0.00004 0.00021 0.00017 3.13989 D90 0.00183 0.00000 -0.00002 0.00026 0.00024 0.00207 D91 0.00780 0.00001 -0.00003 0.00040 0.00037 0.00817 D92 -3.13009 0.00001 -0.00002 0.00045 0.00043 -3.12966 D93 3.14011 -0.00000 0.00002 -0.00008 -0.00006 3.14005 D94 0.00159 -0.00001 0.00004 -0.00047 -0.00043 0.00116 D95 -0.00519 -0.00000 0.00001 -0.00013 -0.00013 -0.00532 D96 3.13947 -0.00001 0.00003 -0.00052 -0.00049 3.13898 D97 -0.00032 -0.00000 0.00000 -0.00009 -0.00009 -0.00041 D98 -3.13464 -0.00001 0.00005 -0.00044 -0.00039 -3.13503 D99 3.13818 0.00000 -0.00002 0.00029 0.00028 3.13845 D100 0.00386 0.00000 0.00003 -0.00006 -0.00003 0.00384 D101 -3.10720 -0.00002 -0.00012 -0.00035 -0.00047 -3.10767 D102 0.02649 -0.00006 -0.00049 -0.00116 -0.00166 0.02484 D103 -0.00061 0.00004 0.00088 -0.00105 -0.00016 -0.00077 D104 3.13308 -0.00000 0.00051 -0.00186 -0.00135 3.13173 D105 -0.02181 -0.00012 -0.00048 -0.00163 -0.00210 -0.02392 D106 3.10476 0.00003 0.00015 0.00073 0.00088 3.10565 D107 -3.12787 -0.00018 -0.00150 -0.00091 -0.00241 -3.13028 D108 -0.00129 -0.00003 -0.00087 0.00145 0.00058 -0.00072 D109 3.14137 -0.00002 -0.00031 0.00048 0.00017 3.14154 D110 0.00198 -0.00002 -0.00032 0.00009 -0.00022 0.00176 D111 0.00771 0.00003 0.00006 0.00130 0.00136 0.00908 D112 -3.13168 0.00003 0.00006 0.00091 0.00097 -3.13071 D113 -3.14080 -0.00002 -0.00033 0.00015 -0.00018 -3.14098 D114 -0.00084 0.00001 0.00007 -0.00020 -0.00014 -0.00098 D115 -0.00141 -0.00001 -0.00033 0.00054 0.00021 -0.00120 D116 3.13855 0.00001 0.00007 0.00018 0.00025 3.13880 D117 -0.00049 0.00003 0.00036 -0.00017 0.00019 -0.00030 D118 3.13962 0.00006 0.00055 0.00021 0.00076 3.14038 D119 -3.14042 -0.00000 -0.00004 0.00019 0.00014 -3.14027 D120 -0.00031 0.00003 0.00015 0.00057 0.00072 0.00041 D121 3.12864 0.00014 0.00087 0.00149 0.00235 3.13099 D122 0.00186 -0.00001 0.00025 -0.00084 -0.00059 0.00127 D123 -0.01150 0.00011 0.00068 0.00111 0.00179 -0.00971 D124 -3.13828 -0.00004 0.00006 -0.00121 -0.00116 -3.13944 Item Value Threshold Converged? Maximum Force 0.000539 0.000002 NO RMS Force 0.000121 0.000001 NO Maximum Displacement 0.047067 0.000006 NO RMS Displacement 0.010822 0.000004 NO Predicted change in Energy=-1.257128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973148 7.909925 6.644277 2 9 0 -2.032217 10.796498 2.893938 3 9 0 2.331109 9.568453 -0.070320 4 8 0 1.100399 8.402586 4.415485 5 7 0 1.146535 11.142773 5.068379 6 7 0 2.174706 10.856593 5.891510 7 7 0 2.751787 12.491599 4.440296 8 7 0 -0.481055 7.362575 6.488059 9 7 0 3.719527 4.274324 12.060635 10 6 0 3.109842 11.690751 5.478960 11 6 0 1.510655 12.112117 4.207542 12 6 0 -0.084402 10.383632 5.132536 13 6 0 -0.050717 9.167875 4.171557 14 6 0 -1.335110 8.302644 4.357788 15 6 0 -1.310566 7.076687 3.435022 16 6 0 -1.463374 7.850628 5.789079 17 6 0 -2.202505 7.226442 8.018932 18 6 0 -0.877681 7.008668 7.762789 19 6 0 2.945951 4.738865 11.335602 20 6 0 0.108859 6.433860 8.695633 21 6 0 -0.145133 6.382563 10.071877 22 6 0 0.779688 5.825130 10.940690 23 6 0 1.982199 5.316496 10.437002 24 6 0 2.252042 5.371663 9.065823 25 6 0 1.318065 5.928117 8.204368 26 6 0 0.047220 9.668576 2.735571 27 6 0 1.162172 9.369579 1.953848 28 6 0 1.248749 9.869330 0.663405 29 6 0 0.264010 10.667542 0.103740 30 6 0 -0.852853 10.972818 0.875166 31 6 0 -0.938916 10.471717 2.163024 32 1 0 4.083130 11.727294 5.946570 33 1 0 0.845220 12.502359 3.449446 34 1 0 1.002553 8.005291 5.298449 35 1 0 -2.201939 8.923745 4.116171 36 1 0 -2.760531 7.006802 8.916747 37 1 0 -1.063979 6.797871 10.472086 38 1 0 0.583003 5.788576 12.006118 39 1 0 3.187072 4.977571 8.684123 40 1 0 1.516743 5.969225 7.139699 41 1 0 1.957747 8.757394 2.358455 42 1 0 0.375886 11.037615 -0.908176 43 1 0 -1.656239 11.592780 0.495013 44 1 0 -0.923283 11.039498 4.892433 45 1 0 -0.181166 10.040502 6.164300 46 1 0 -0.419444 6.479542 3.638220 47 1 0 -2.196091 6.458919 3.600226 48 1 0 -1.293882 7.386999 2.387869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825215 0.000000 3 F 8.716173 5.416044 0.000000 4 O 4.669477 4.226015 4.795450 0.000000 5 N 5.468687 3.866854 5.503447 2.817272 0.000000 6 N 5.979123 5.165970 6.101408 3.058583 1.347805 7 N 7.656641 5.305778 5.391420 4.409957 2.188757 8 N 2.556271 5.207268 7.469036 2.806810 4.353669 9 N 9.345931 12.635255 13.308478 9.074729 10.133485 10 C 7.256402 5.824328 5.992085 3.997608 2.079286 11 C 6.610642 4.001044 5.044152 3.737936 1.346571 12 C 4.092608 2.995958 5.793869 2.417118 1.447624 13 C 4.029563 2.865496 4.881299 1.403651 2.477483 14 C 2.839970 2.974580 5.886559 2.438242 3.837947 15 C 3.709148 3.827603 5.635434 2.920970 5.023768 16 C 1.736173 4.169362 7.188990 2.960464 4.262540 17 C 1.717764 6.248189 9.564239 5.027655 5.937969 18 C 2.540534 6.275852 8.843440 4.130405 5.333677 19 C 8.191452 11.521231 12.401532 8.044684 9.139257 20 C 3.985674 7.568123 9.571102 4.814426 6.033871 21 C 4.698824 8.635202 10.915394 6.134053 7.025880 22 C 6.073657 9.867701 11.732933 7.023135 7.930695 23 C 6.757669 10.151048 11.340400 6.823502 7.966551 24 C 6.293589 9.266924 10.054273 5.669076 7.106857 25 C 4.977545 7.945200 9.096635 4.530564 6.087404 26 C 5.243421 2.370938 3.619281 2.352452 2.970479 27 C 6.421183 3.622704 2.345894 2.645478 3.583960 28 C 7.578556 4.074267 1.341783 4.031309 4.586492 29 C 7.801427 3.615866 2.347593 4.941732 5.064814 30 C 6.867285 2.344659 3.606078 4.791152 4.648599 31 C 5.548198 1.354631 4.061622 3.676097 3.638751 32 H 8.052959 6.898001 6.628208 4.721714 3.120333 33 H 6.773281 3.390899 4.817097 4.219773 2.135465 34 H 4.198398 4.773085 5.747366 0.973161 3.149199 35 H 2.830886 2.242736 6.204102 3.356580 4.128324 36 H 2.454578 7.153074 10.642096 6.092319 6.868868 37 H 4.419696 8.622925 11.416877 6.628881 7.277678 38 H 6.774634 10.721497 12.774337 8.044778 8.781640 39 H 7.120953 9.727648 9.922154 5.857149 7.432840 40 H 4.916389 7.343308 8.099506 3.676402 5.585071 41 H 6.587883 4.512705 2.587695 2.256614 3.700242 42 H 8.833913 4.507013 2.585215 5.984118 6.026954 43 H 7.287738 2.555438 4.507377 5.757299 5.382725 44 H 4.130996 2.298427 6.114242 3.357986 2.079848 45 H 3.544700 3.833169 6.738311 2.717265 2.044219 46 H 4.195685 4.668095 5.555195 2.571413 5.122828 47 H 3.460561 4.397760 6.605880 3.912715 5.938611 48 H 4.605474 3.525043 4.893056 3.297761 5.219828 6 7 8 9 10 6 N 0.000000 7 N 2.261037 0.000000 8 N 4.429120 6.399335 0.000000 9 N 9.152641 11.248542 7.631238 0.000000 10 C 1.319279 1.359552 5.713662 9.934463 0.000000 11 C 2.202965 1.318556 5.632568 11.312877 2.086013 12 C 2.429671 3.600929 3.334901 9.989599 3.468683 13 C 3.280627 4.355846 2.968245 10.019937 4.250099 14 C 4.603669 5.852938 2.480160 10.055376 5.700342 15 C 5.698170 6.843578 3.176610 10.370934 6.708746 16 C 4.720375 6.412910 1.300660 8.887341 5.979717 17 C 6.071564 8.066816 2.307703 7.753763 7.389353 18 C 5.255975 7.367125 1.381122 6.861665 6.560344 19 C 8.225543 10.377275 6.490524 1.157537 9.091526 20 C 5.629511 7.860608 2.466555 5.387371 6.854764 21 C 6.547829 8.799271 3.730552 4.830676 7.737352 22 C 7.263326 9.517673 4.876385 3.507411 8.346593 23 C 7.168767 9.382688 5.084113 2.596270 8.153826 24 C 6.337721 8.505218 4.251872 3.510921 7.316577 25 C 5.511173 7.700850 2.870578 4.834547 6.621652 26 C 3.987171 4.265001 4.435976 11.381591 4.582033 27 C 4.329159 4.296080 5.223728 11.603829 4.648405 28 C 5.400479 4.837388 6.572872 12.934671 5.474560 29 C 6.097932 5.321836 7.227548 13.992183 6.167552 30 C 5.860318 5.292474 6.684060 13.816338 6.116641 31 C 4.872821 4.784055 5.346244 12.572648 5.373446 32 H 2.098388 2.150697 6.338436 9.646800 1.080409 33 H 3.231061 2.148697 6.116336 12.252134 3.147403 34 H 3.139361 4.891135 2.007324 8.187138 4.249220 35 H 5.103210 6.113431 3.320323 10.945108 6.142356 36 H 6.951943 8.972584 3.349792 7.703351 8.259481 37 H 6.924159 9.130230 4.065854 5.636818 8.142013 38 H 8.099799 10.338075 5.835981 3.483348 9.155565 39 H 6.586841 8.640611 4.895518 3.489828 7.439477 40 H 5.086969 7.166134 2.521360 5.651598 6.166999 41 H 4.115360 4.348431 4.994688 10.832086 4.435026 42 H 7.035926 6.030350 8.303286 15.003736 6.978295 43 H 6.658850 5.983630 7.429151 14.704498 6.896727 44 H 3.260237 3.977332 4.032537 10.895246 4.127256 45 H 2.508097 4.193123 2.714046 9.123102 3.744829 46 H 5.564666 6.844331 2.984145 9.640080 6.557506 47 H 6.610097 7.847321 3.478149 10.552039 7.684701 48 H 6.028655 6.829117 4.180052 11.330729 6.889841 11 12 13 14 15 11 C 0.000000 12 C 2.527347 0.000000 13 C 3.332828 1.550058 0.000000 14 C 4.757420 2.548533 1.559799 0.000000 15 C 5.823369 3.914194 2.550052 1.534623 0.000000 16 C 5.431979 2.957824 2.519348 1.506441 2.482724 17 C 7.223854 4.773415 4.816808 3.913382 4.672281 18 C 6.662516 4.351770 4.271181 3.671191 4.349894 19 C 10.355393 8.917649 8.939781 8.928488 9.273754 20 C 7.372286 5.322942 5.288436 4.939059 5.486530 21 C 8.364201 6.356834 6.525385 6.144393 6.774059 22 C 9.240985 7.433791 7.595043 7.344729 7.891172 23 C 9.230871 7.621290 7.630312 7.541781 7.935256 24 C 8.341839 6.785983 6.608159 6.604839 6.877877 25 C 7.365702 5.590589 5.350996 5.241555 5.565570 26 C 3.206125 2.504810 1.523926 2.531441 3.008438 27 C 3.566804 3.561785 2.535749 3.626803 3.683160 28 C 4.202332 4.692007 3.806283 4.772767 4.693699 29 C 4.525716 5.048840 4.346860 5.123168 5.144994 30 C 4.241332 4.366103 3.842842 4.414867 4.684250 31 C 3.587669 3.091271 2.554037 3.111083 3.644493 32 H 3.128887 4.453807 5.175905 6.603771 7.551686 33 H 1.081573 2.861117 3.527455 4.818354 5.838282 34 H 4.279517 2.620211 1.931544 2.537308 3.112102 35 H 4.894632 2.765544 2.165738 1.093407 2.161049 36 H 8.153765 5.734536 5.876236 4.949256 5.670677 37 H 8.608976 6.506001 6.807370 6.302579 7.046901 38 H 10.082931 8.294944 8.555794 8.276270 8.871782 39 H 8.587893 7.248573 6.957382 7.086848 7.224132 40 H 6.806813 5.106796 4.636611 4.617027 4.790071 41 H 3.856576 3.809272 2.736743 3.879051 3.829575 42 H 5.349095 6.093419 5.429697 6.175593 6.115263 43 H 4.907321 5.043741 4.687733 5.084206 5.399837 44 H 2.746569 1.091573 2.187237 2.818833 4.240036 45 H 3.314023 1.091622 2.179339 2.759570 4.184339 46 H 5.981247 4.193705 2.765419 2.163313 1.091774 47 H 6.787300 4.712810 3.502497 2.171292 1.092284 48 H 5.788210 4.239793 2.810431 2.172713 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.430672 0.000000 18 C 2.224289 1.366818 0.000000 19 C 7.738807 6.610215 5.704136 0.000000 20 C 3.595442 2.535452 1.474403 4.229839 0.000000 21 C 4.715435 3.026466 2.502104 3.722035 1.400426 22 C 5.972693 4.403842 3.774479 2.455325 2.420918 23 C 6.316405 5.196797 4.265416 1.438735 2.791105 24 C 5.539551 4.937527 3.764685 2.456388 2.420441 25 C 4.155246 3.756920 2.486742 3.724105 1.399748 26 C 3.861443 6.240127 5.762245 10.327886 6.781558 27 C 4.889755 7.259431 6.593838 10.613327 7.428296 28 C 6.140302 8.543992 7.943950 11.962356 8.810136 29 C 6.575860 8.976364 8.564569 12.980629 9.579601 30 C 5.853832 8.178648 7.946977 12.755932 9.093224 31 C 4.504824 6.813231 6.584362 11.493214 7.750942 32 H 6.768829 8.003846 7.083341 8.897920 7.167469 33 H 5.695796 7.616044 7.194022 11.263941 8.055519 34 H 2.519014 4.275515 3.255996 7.133972 3.848239 35 H 2.120302 4.255864 4.326546 9.804804 5.701823 36 H 3.489551 1.079679 2.208335 6.599874 2.934374 37 H 4.816468 2.738226 2.723864 4.589630 2.159593 38 H 6.862309 5.071900 4.650598 2.671143 3.405953 39 H 6.185659 5.877706 4.636424 2.673100 3.405334 40 H 3.774248 4.023239 2.683645 4.600220 2.149175 41 H 4.929044 7.189750 6.348584 9.885054 6.998358 42 H 7.641531 10.043226 9.643105 14.006769 10.653591 43 H 6.485988 8.716230 8.627908 13.626249 9.847852 44 H 3.356272 5.094193 4.948597 9.807313 6.061481 45 H 2.565228 3.929937 3.497472 8.039190 4.415838 46 H 2.756059 4.788298 4.183542 8.579366 5.085136 47 H 2.695330 4.484874 4.400836 9.446440 5.592548 48 H 3.436845 5.706158 5.404268 10.249425 6.531771 21 22 23 24 25 21 C 0.000000 22 C 1.385952 0.000000 23 C 2.407354 1.399443 0.000000 24 C 2.789357 2.426640 1.398567 0.000000 25 C 2.415586 2.790683 2.408279 1.387104 0.000000 26 C 8.040912 9.090246 9.055207 7.962211 6.746394 27 C 8.748355 9.668130 9.437363 8.231121 7.137014 28 C 10.130143 11.054328 10.806917 9.583123 8.509060 29 C 10.857817 11.880840 11.762744 10.597997 9.444223 30 C 10.302951 11.422725 11.465609 10.397123 9.158553 31 C 8.938749 10.079275 10.176832 9.156495 7.888986 32 H 7.966336 8.407704 8.104086 7.312775 6.809823 33 H 9.071345 10.035358 10.087382 9.185296 8.127332 34 H 5.170691 6.052905 5.881671 4.763437 3.585885 35 H 6.794004 8.066324 8.394770 7.546807 6.170703 36 H 2.926483 4.245685 5.259448 5.274636 4.278549 37 H 1.084863 2.136568 3.387462 3.873970 3.401933 38 H 2.150417 1.084047 2.154700 3.406588 3.874673 39 H 3.873429 3.406750 2.153874 1.084105 2.151020 40 H 3.395637 3.874473 3.393362 2.146555 1.083828 41 H 8.340192 9.145532 8.780848 7.519213 6.526002 42 H 11.937442 12.951011 12.807205 11.623409 10.489668 43 H 11.006640 12.178329 12.307441 11.288744 10.018435 44 H 7.008509 8.165241 8.481558 7.721673 6.489898 45 H 5.352660 6.442554 6.726987 6.011439 4.829211 46 H 6.440232 7.429147 7.303697 6.150049 4.916575 47 H 6.789295 7.946028 8.093500 7.130271 5.816285 48 H 7.834059 8.938113 8.933545 7.824974 6.540815 26 27 28 29 30 26 C 0.000000 27 C 1.394133 0.000000 28 C 2.403715 1.386539 0.000000 29 C 2.823378 2.431933 1.385668 0.000000 30 C 2.443825 2.791819 2.383119 1.391285 0.000000 31 C 1.394744 2.381813 2.719854 2.392912 1.384589 32 H 5.553144 5.480205 6.276749 7.060270 7.117043 33 H 3.029315 3.485912 3.854569 3.859807 3.442364 34 H 3.201175 3.615676 5.001888 5.883708 5.640405 35 H 2.742179 4.023885 4.972220 5.022084 4.064830 36 H 7.292149 8.333803 9.611766 10.010891 9.167090 37 H 8.326427 9.172231 10.535313 11.146323 10.467838 38 H 10.064021 10.686775 12.072817 12.867504 12.362691 39 H 8.200577 8.287736 9.592618 10.702477 10.641606 40 H 5.936417 6.211375 7.564723 8.552674 8.360341 41 H 2.150019 1.082321 2.147621 3.406046 3.873980 42 H 3.906300 3.404668 2.143978 1.083257 2.166635 43 H 3.409462 3.874824 3.381950 2.167145 1.083651 44 H 2.733745 3.971528 4.896090 4.947686 4.018437 45 H 3.456396 4.470190 5.686282 6.109153 5.412514 46 H 3.347012 3.700127 4.808645 5.522590 5.292621 47 H 4.010233 4.739244 5.667693 5.999168 5.441095 48 H 2.669278 3.186095 3.949775 4.290249 3.916743 31 32 33 34 35 31 C 0.000000 32 H 6.411914 0.000000 33 H 2.993582 4.161780 0.000000 34 H 4.436603 4.874764 4.864893 0.000000 35 H 2.793962 7.121260 4.747229 3.536963 0.000000 36 H 7.806195 8.828402 8.549501 5.315060 5.199252 37 H 9.085885 8.442288 9.246821 5.700434 6.797938 38 H 11.006114 9.178092 10.879351 7.076911 8.935125 39 H 9.472811 7.338656 9.460896 5.040040 8.091966 40 H 7.146327 6.416015 7.533310 2.792877 5.630232 41 H 3.371610 5.119778 4.056198 3.181449 4.518875 42 H 3.388394 7.823481 4.621106 6.936129 6.029734 43 H 2.133915 7.916939 3.976595 6.558372 4.531481 44 H 2.787883 5.162213 2.711048 3.616643 2.591130 45 H 4.095161 4.590958 3.805869 2.508580 3.086341 46 H 4.287601 7.289757 6.157057 2.665773 3.062655 47 H 4.443938 8.525827 6.767235 3.937835 2.518253 48 H 3.113204 7.772694 5.645318 3.758639 2.484589 36 37 38 39 40 36 H 0.000000 37 H 2.311065 0.000000 38 H 4.712484 2.466674 0.000000 39 H 6.288550 4.957997 4.298203 0.000000 40 H 4.746529 4.295531 4.958481 2.481657 0.000000 41 H 8.266675 8.877025 10.187306 7.470768 5.552357 42 H 11.073106 12.229432 13.941818 11.689273 9.579062 43 H 9.652785 11.085302 13.084667 11.587932 9.265206 44 H 5.986085 7.010259 8.969147 8.247357 6.059010 45 H 4.840705 5.463610 7.265650 6.582386 4.517698 46 H 5.798407 6.871571 8.456006 6.381536 4.033559 47 H 5.374398 6.972735 8.878724 7.551082 5.152942 48 H 6.702376 8.108914 9.929167 8.094881 5.699963 41 42 43 44 45 41 H 0.000000 42 H 4.286324 0.000000 43 H 4.957088 2.531142 0.000000 44 H 4.464234 5.944317 4.492287 0.000000 45 H 4.550360 7.164109 6.060216 1.779432 0.000000 46 H 3.532343 6.486779 6.128183 4.756060 4.372447 47 H 4.907072 6.921359 6.024144 4.926615 4.843772 48 H 3.528731 5.194135 4.626316 4.444202 4.747699 46 47 48 46 H 0.000000 47 H 1.777173 0.000000 48 H 1.775246 1.773449 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2364303 0.0725073 0.0649917 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.6421286936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.001300 0.002548 -0.003086 Rot= 1.000000 -0.000110 0.000009 0.000052 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2989 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2240 202. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338230 A.U. after 9 cycles NFock= 9 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 0.000093063 -0.000171390 -0.000009158 2 9 0.000009183 0.000052085 0.000049748 3 9 -0.000122883 0.000048519 0.000079360 4 8 -0.000012993 0.000147775 -0.000205507 5 7 -0.000396458 -0.000251661 -0.000101579 6 7 0.000030198 0.000418989 -0.000259993 7 7 -0.000132056 -0.000222513 0.000238166 8 7 -0.000121143 -0.000217601 0.000033069 9 7 0.000001570 -0.000046905 -0.000041981 10 6 0.000647929 -0.000015178 0.000220753 11 6 -0.000116075 0.000105080 -0.000080673 12 6 0.000011900 0.000224322 -0.000010709 13 6 0.000216861 -0.000210250 0.000097083 14 6 -0.000007267 -0.000049751 0.000023548 15 6 -0.000047973 -0.000000525 -0.000039616 16 6 -0.000086506 0.000180871 0.000008679 17 6 0.000012776 0.000086204 0.000144580 18 6 -0.000080379 -0.000012693 0.000029618 19 6 -0.000051404 0.000116687 0.000049164 20 6 -0.000056231 0.000020222 -0.000013815 21 6 0.000014911 -0.000022875 0.000122973 22 6 -0.000146090 0.000067635 -0.000013222 23 6 0.000116063 -0.000098772 -0.000021630 24 6 -0.000055616 0.000046294 -0.000095372 25 6 0.000141052 -0.000052507 -0.000018597 26 6 0.000037537 0.000012304 -0.000009107 27 6 -0.000021202 0.000005571 0.000032067 28 6 0.000198698 -0.000070882 -0.000183621 29 6 -0.000059765 0.000047059 0.000059614 30 6 0.000010551 0.000005903 -0.000005167 31 6 0.000016282 -0.000044402 -0.000069411 32 1 0.000048601 0.000014893 0.000027631 33 1 -0.000050660 -0.000045675 -0.000006946 34 1 -0.000040580 0.000031320 -0.000048235 35 1 0.000022855 -0.000071627 -0.000011959 36 1 -0.000001256 -0.000009937 0.000026446 37 1 -0.000002313 -0.000004194 0.000013471 38 1 -0.000015382 -0.000001448 0.000019393 39 1 0.000026541 -0.000008559 -0.000022048 40 1 0.000015914 -0.000013096 -0.000004416 41 1 -0.000014915 0.000000899 0.000031763 42 1 0.000017082 -0.000003799 -0.000010403 43 1 -0.000012315 -0.000000821 0.000009372 44 1 -0.000062940 -0.000030888 0.000017559 45 1 -0.000023358 0.000012549 -0.000023611 46 1 0.000014828 0.000026523 0.000016461 47 1 0.000028356 0.000009966 -0.000008900 48 1 0.000005009 -0.000003721 -0.000034844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647929 RMS 0.000111448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473061 RMS 0.000084173 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= -7.81D-06 DEPred=-1.26D-05 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 6.4245D-01 9.4078D-02 Trust test= 6.21D-01 RLast= 3.14D-02 DXMaxT set to 3.82D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00265 0.00298 0.00541 0.00733 0.00946 Eigenvalues --- 0.01102 0.01106 0.01221 0.01481 0.01541 Eigenvalues --- 0.01621 0.01693 0.01721 0.01793 0.01831 Eigenvalues --- 0.02075 0.02103 0.02112 0.02152 0.02157 Eigenvalues --- 0.02186 0.02187 0.02201 0.02209 0.02211 Eigenvalues --- 0.02216 0.02218 0.02233 0.02242 0.02252 Eigenvalues --- 0.02265 0.02268 0.02306 0.02380 0.02466 Eigenvalues --- 0.02501 0.02544 0.03230 0.04325 0.04572 Eigenvalues --- 0.04950 0.05343 0.05473 0.05578 0.05661 Eigenvalues --- 0.05873 0.06883 0.07688 0.09398 0.12635 Eigenvalues --- 0.15290 0.15931 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16052 0.16099 0.17053 Eigenvalues --- 0.18417 0.18767 0.20591 0.21951 0.22099 Eigenvalues --- 0.22395 0.22789 0.23412 0.23540 0.23623 Eigenvalues --- 0.23772 0.24181 0.24560 0.24933 0.24989 Eigenvalues --- 0.24997 0.24999 0.25000 0.25170 0.25590 Eigenvalues --- 0.26887 0.27846 0.29013 0.29269 0.30156 Eigenvalues --- 0.30778 0.32869 0.33900 0.34451 0.34525 Eigenvalues --- 0.34575 0.34660 0.34748 0.35029 0.35288 Eigenvalues --- 0.35367 0.35492 0.35530 0.35541 0.35548 Eigenvalues --- 0.35597 0.35660 0.35756 0.36001 0.36170 Eigenvalues --- 0.36584 0.39171 0.39849 0.41890 0.42532 Eigenvalues --- 0.43121 0.43288 0.44370 0.45768 0.46399 Eigenvalues --- 0.46717 0.46837 0.46904 0.47055 0.47392 Eigenvalues --- 0.47761 0.48109 0.48437 0.50055 0.52537 Eigenvalues --- 0.52741 0.53660 0.54188 0.56165 0.59888 Eigenvalues --- 0.64463 0.65355 1.29415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-8.27643471D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19874 0.05682 -0.17175 -0.05107 0.01272 RFO-DIIS coefs: -0.04546 Iteration 1 RMS(Cart)= 0.00723900 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28089 0.00002 -0.00014 0.00005 -0.00009 3.28080 R2 3.24610 0.00000 0.00011 -0.00002 0.00009 3.24620 R3 2.55988 0.00003 0.00013 0.00003 0.00016 2.56004 R4 2.53560 -0.00015 -0.00022 -0.00014 -0.00036 2.53524 R5 2.65252 -0.00019 -0.00018 -0.00023 -0.00041 2.65211 R6 1.83901 -0.00005 0.00001 -0.00007 -0.00006 1.83895 R7 2.54698 0.00024 -0.00020 0.00032 0.00011 2.54710 R8 2.54465 -0.00004 0.00018 -0.00010 0.00008 2.54473 R9 2.73561 0.00004 -0.00045 0.00013 -0.00032 2.73529 R10 2.49308 0.00004 0.00001 0.00004 0.00005 2.49313 R11 2.56918 -0.00003 -0.00008 -0.00003 -0.00011 2.56907 R12 2.49171 0.00025 -0.00034 0.00032 -0.00002 2.49169 R13 2.45789 0.00005 -0.00006 0.00004 -0.00002 2.45788 R14 2.60994 0.00010 -0.00015 0.00014 -0.00001 2.60993 R15 2.18743 -0.00001 -0.00007 0.00000 -0.00006 2.18737 R16 2.04168 0.00006 -0.00006 0.00012 0.00006 2.04174 R17 2.04388 0.00002 0.00003 0.00003 0.00006 2.04394 R18 2.92919 0.00016 -0.00037 0.00045 0.00008 2.92926 R19 2.06277 0.00002 0.00014 -0.00003 0.00012 2.06289 R20 2.06287 -0.00002 0.00015 -0.00007 0.00007 2.06294 R21 2.94759 0.00030 -0.00029 0.00060 0.00030 2.94790 R22 2.87980 0.00004 -0.00003 0.00010 0.00007 2.87987 R23 2.90002 0.00001 0.00002 -0.00000 0.00002 2.90003 R24 2.84676 0.00026 -0.00030 0.00050 0.00020 2.84696 R25 2.06624 -0.00005 0.00009 -0.00005 0.00004 2.06628 R26 2.06315 -0.00000 0.00001 -0.00001 -0.00000 2.06315 R27 2.06412 -0.00003 0.00008 -0.00006 0.00001 2.06413 R28 2.06413 0.00003 -0.00005 0.00007 0.00002 2.06415 R29 2.58291 -0.00007 0.00002 -0.00007 -0.00005 2.58286 R30 2.04030 0.00003 -0.00006 0.00005 -0.00001 2.04029 R31 2.78622 -0.00003 -0.00002 -0.00005 -0.00007 2.78615 R32 2.71882 -0.00006 0.00015 -0.00011 0.00004 2.71886 R33 2.64642 0.00008 -0.00020 0.00013 -0.00007 2.64635 R34 2.64514 0.00011 -0.00026 0.00019 -0.00007 2.64507 R35 2.61907 -0.00010 0.00004 -0.00014 -0.00010 2.61897 R36 2.05009 0.00001 0.00004 0.00001 0.00005 2.05014 R37 2.64456 0.00012 -0.00020 0.00019 -0.00000 2.64456 R38 2.04855 0.00002 -0.00001 0.00004 0.00003 2.04859 R39 2.64291 0.00007 -0.00015 0.00011 -0.00004 2.64287 R40 2.62125 -0.00009 0.00007 -0.00013 -0.00006 2.62119 R41 2.04866 0.00003 -0.00003 0.00006 0.00004 2.04870 R42 2.04814 0.00001 0.00001 0.00001 0.00002 2.04815 R43 2.63453 -0.00000 -0.00007 0.00002 -0.00005 2.63448 R44 2.63568 -0.00001 0.00002 -0.00003 -0.00001 2.63568 R45 2.62018 0.00008 0.00000 0.00011 0.00011 2.62029 R46 2.04529 0.00000 -0.00001 -0.00001 -0.00002 2.04527 R47 2.61853 0.00004 -0.00007 0.00007 0.00000 2.61854 R48 2.62915 -0.00001 0.00006 -0.00002 0.00004 2.62918 R49 2.04706 0.00001 -0.00003 0.00002 -0.00001 2.04705 R50 2.61649 -0.00002 -0.00006 -0.00002 -0.00008 2.61641 R51 2.04780 0.00001 0.00001 0.00001 0.00002 2.04782 A1 1.56127 0.00017 -0.00020 0.00043 0.00023 1.56149 A2 1.87319 -0.00008 0.00070 -0.00053 0.00017 1.87335 A3 1.91452 -0.00026 0.00022 -0.00071 -0.00049 1.91402 A4 2.10627 0.00021 0.00002 0.00057 0.00059 2.10686 A5 2.25979 0.00006 -0.00020 0.00019 -0.00001 2.25978 A6 1.78799 0.00045 -0.00051 0.00133 0.00082 1.78882 A7 1.78567 0.00034 -0.00034 0.00101 0.00067 1.78634 A8 1.95548 0.00009 0.00004 0.00021 0.00025 1.95573 A9 2.00940 -0.00047 0.00055 -0.00146 -0.00090 2.00849 A10 2.12303 0.00024 -0.00029 0.00076 0.00047 2.12350 A11 2.15075 0.00023 -0.00027 0.00069 0.00043 2.15117 A12 1.92715 -0.00006 0.00008 -0.00016 -0.00009 1.92706 A13 2.14296 -0.00003 0.00013 -0.00019 -0.00006 2.14290 A14 2.21306 0.00009 -0.00020 0.00035 0.00015 2.21321 A15 1.94481 0.00004 -0.00009 0.00014 0.00004 1.94485 A16 1.90566 0.00002 -0.00016 0.00017 0.00001 1.90567 A17 1.85678 -0.00000 0.00003 0.00010 0.00013 1.85691 A18 1.93007 -0.00005 -0.00019 -0.00015 -0.00035 1.92972 A19 1.91915 0.00000 0.00009 0.00003 0.00012 1.91927 A20 1.90566 -0.00001 0.00034 -0.00028 0.00006 1.90572 A21 1.91528 0.00006 -0.00014 0.00043 0.00029 1.91557 A22 1.93062 0.00007 -0.00008 0.00073 0.00064 1.93126 A23 1.86522 -0.00008 0.00012 -0.00045 -0.00034 1.86488 A24 1.92107 -0.00000 -0.00013 0.00030 0.00017 1.92125 A25 1.90486 -0.00005 -0.00002 -0.00034 -0.00036 1.90450 A26 1.92589 0.00000 0.00027 -0.00070 -0.00043 1.92546 A27 1.93711 -0.00014 0.00008 -0.00019 -0.00011 1.93700 A28 1.92836 0.00029 -0.00050 0.00160 0.00110 1.92946 A29 1.88738 -0.00006 0.00010 -0.00071 -0.00061 1.88677 A30 1.91024 -0.00005 -0.00036 0.00027 -0.00009 1.91015 A31 1.91091 0.00005 0.00043 -0.00056 -0.00013 1.91078 A32 1.88904 -0.00010 0.00028 -0.00045 -0.00018 1.88886 A33 1.91567 -0.00005 -0.00015 -0.00021 -0.00036 1.91532 A34 1.92613 0.00001 0.00019 0.00005 0.00024 1.92637 A35 1.92809 0.00003 0.00003 0.00008 0.00010 1.92820 A36 1.90099 0.00002 -0.00002 0.00005 0.00002 1.90101 A37 1.89794 0.00001 -0.00015 0.00001 -0.00014 1.89780 A38 1.89447 -0.00001 0.00010 0.00003 0.00013 1.89460 A39 1.98763 -0.00020 0.00017 -0.00045 -0.00029 1.98734 A40 2.13152 -0.00003 0.00028 -0.00003 0.00025 2.13177 A41 2.16383 0.00023 -0.00042 0.00043 0.00000 2.16384 A42 1.92653 -0.00012 0.00017 -0.00034 -0.00017 1.92636 A43 2.11126 0.00007 -0.00007 0.00019 0.00012 2.11138 A44 2.24514 0.00004 -0.00009 0.00010 0.00000 2.24515 A45 1.99379 0.00005 -0.00018 0.00018 -0.00001 1.99378 A46 2.08484 -0.00002 0.00004 -0.00006 -0.00002 2.08482 A47 2.20446 -0.00003 0.00014 -0.00011 0.00003 2.20449 A48 2.11145 -0.00002 0.00011 -0.00008 0.00002 2.11147 A49 2.09074 -0.00002 0.00005 -0.00004 0.00001 2.09075 A50 2.08099 0.00004 -0.00016 0.00012 -0.00003 2.08096 A51 2.10570 -0.00002 0.00010 -0.00008 0.00003 2.10572 A52 2.09685 0.00003 -0.00018 0.00011 -0.00007 2.09678 A53 2.08046 -0.00000 0.00007 -0.00003 0.00004 2.08050 A54 2.08741 -0.00001 0.00016 -0.00005 0.00011 2.08752 A55 2.10435 -0.00001 0.00015 -0.00005 0.00010 2.10445 A56 2.09138 0.00002 -0.00031 0.00010 -0.00021 2.09117 A57 2.09061 -0.00004 0.00014 -0.00009 0.00005 2.09066 A58 2.09317 0.00001 0.00021 -0.00003 0.00018 2.09335 A59 2.09940 0.00003 -0.00035 0.00012 -0.00023 2.09917 A60 2.08839 -0.00001 0.00025 -0.00007 0.00019 2.08858 A61 2.09124 0.00002 -0.00031 0.00010 -0.00021 2.09103 A62 2.10355 -0.00001 0.00006 -0.00004 0.00002 2.10357 A63 2.10441 -0.00002 -0.00000 -0.00005 -0.00006 2.10435 A64 2.08222 0.00003 -0.00018 0.00013 -0.00005 2.08216 A65 2.09654 -0.00001 0.00018 -0.00007 0.00011 2.09665 A66 2.10516 0.00001 -0.00017 0.00015 -0.00002 2.10514 A67 2.13007 -0.00002 0.00008 -0.00012 -0.00005 2.13003 A68 2.04741 0.00000 0.00008 -0.00002 0.00006 2.04746 A69 2.08805 0.00001 -0.00001 0.00003 0.00002 2.08808 A70 2.09388 -0.00004 -0.00007 -0.00014 -0.00020 2.09368 A71 2.10121 0.00003 0.00008 0.00010 0.00018 2.10139 A72 2.06971 0.00004 0.00007 0.00008 0.00015 2.06986 A73 2.07324 0.00001 -0.00005 0.00003 -0.00002 2.07322 A74 2.14023 -0.00005 -0.00002 -0.00011 -0.00013 2.14010 A75 2.06342 0.00003 0.00001 0.00007 0.00008 2.06350 A76 2.09520 -0.00003 -0.00008 -0.00010 -0.00018 2.09502 A77 2.12457 0.00001 0.00007 0.00002 0.00010 2.12467 A78 2.07856 -0.00000 0.00004 -0.00004 -0.00000 2.07856 A79 2.12487 0.00002 0.00007 0.00006 0.00013 2.12501 A80 2.07976 -0.00001 -0.00011 -0.00002 -0.00013 2.07962 A81 2.07968 -0.00003 0.00011 -0.00010 0.00001 2.07969 A82 2.05473 0.00001 -0.00002 0.00004 0.00003 2.05476 A83 2.14871 0.00002 -0.00009 0.00005 -0.00003 2.14868 A84 3.13924 0.00009 0.00019 0.00251 0.00270 3.14193 A85 3.14199 0.00008 -0.00091 0.00408 0.00317 3.14516 D1 -0.00254 0.00010 -0.00100 0.00390 0.00290 0.00035 D2 3.11791 0.00005 -0.00000 0.00112 0.00112 3.11903 D3 0.00897 -0.00008 0.00077 -0.00340 -0.00263 0.00633 D4 -3.11014 -0.00002 0.00042 -0.00126 -0.00084 -3.11098 D5 1.17666 0.00006 0.00130 0.00041 0.00170 1.17836 D6 -0.94627 -0.00002 0.00161 -0.00073 0.00088 -0.94539 D7 -3.04326 -0.00001 0.00126 -0.00002 0.00124 -3.04202 D8 0.00835 -0.00003 0.00015 -0.00106 -0.00091 0.00745 D9 3.07943 -0.00001 0.00060 -0.00029 0.00031 3.07974 D10 -0.01009 0.00002 -0.00003 0.00065 0.00062 -0.00947 D11 3.13826 0.00001 -0.00071 0.00033 -0.00038 3.13788 D12 -3.07310 -0.00001 -0.00055 -0.00022 -0.00077 -3.07387 D13 0.07525 -0.00003 -0.00123 -0.00054 -0.00177 0.07349 D14 -1.58215 -0.00003 -0.00045 -0.00103 -0.00147 -1.58362 D15 2.56397 -0.00001 -0.00003 -0.00104 -0.00107 2.56289 D16 0.50952 -0.00001 -0.00037 -0.00085 -0.00122 0.50829 D17 1.47340 -0.00002 0.00013 -0.00013 -0.00000 1.47340 D18 -0.66367 0.00000 0.00054 -0.00014 0.00040 -0.66327 D19 -2.71812 0.00001 0.00020 0.00005 0.00025 -2.71787 D20 -0.00424 0.00004 -0.00023 0.00117 0.00094 -0.00330 D21 3.13129 0.00000 0.00004 0.00002 0.00007 3.13136 D22 -0.00153 -0.00003 0.00022 -0.00081 -0.00059 -0.00212 D23 -3.13696 0.00001 -0.00006 0.00036 0.00030 -3.13666 D24 0.00687 0.00001 -0.00010 0.00007 -0.00003 0.00683 D25 3.14136 0.00002 0.00061 0.00041 0.00102 -3.14081 D26 -0.00464 -0.00008 0.00093 -0.00323 -0.00230 -0.00694 D27 -3.12464 -0.00003 -0.00010 -0.00039 -0.00049 -3.12513 D28 0.01195 0.00002 -0.00032 0.00052 0.00020 0.01215 D29 3.13947 0.00002 -0.00035 0.00096 0.00061 3.14008 D30 0.92531 -0.00006 -0.00035 0.00221 0.00185 0.92716 D31 3.05394 0.00006 -0.00064 0.00359 0.00296 3.05689 D32 -1.11322 0.00003 -0.00040 0.00271 0.00230 -1.11092 D33 3.04827 -0.00004 -0.00075 0.00241 0.00166 3.04992 D34 -1.10629 0.00008 -0.00103 0.00379 0.00276 -1.10353 D35 1.00974 0.00005 -0.00080 0.00291 0.00211 1.01185 D36 -1.12907 -0.00009 -0.00040 0.00198 0.00159 -1.12748 D37 0.99956 0.00004 -0.00068 0.00337 0.00269 1.00225 D38 3.11559 0.00001 -0.00044 0.00248 0.00204 3.11762 D39 -1.00253 0.00005 0.00163 0.00021 0.00184 -1.00069 D40 1.11984 0.00009 0.00088 0.00152 0.00240 1.12224 D41 -3.09884 0.00010 0.00100 0.00146 0.00245 -3.09639 D42 -3.12203 -0.00008 0.00195 -0.00101 0.00094 -3.12109 D43 -0.99966 -0.00003 0.00120 0.00030 0.00150 -0.99816 D44 1.06484 -0.00002 0.00131 0.00024 0.00155 1.06639 D45 1.05775 -0.00001 0.00189 -0.00034 0.00155 1.05930 D46 -3.10307 0.00003 0.00114 0.00097 0.00212 -3.10095 D47 -1.03857 0.00004 0.00125 0.00091 0.00217 -1.03640 D48 -0.03200 0.00004 0.00198 0.00018 0.00216 -0.02983 D49 -3.13722 0.00005 0.00274 -0.00034 0.00239 -3.13482 D50 2.03808 0.00004 0.00187 0.00025 0.00212 2.04019 D51 -1.06714 0.00005 0.00262 -0.00027 0.00235 -1.06479 D52 -2.13201 0.00001 0.00186 -0.00003 0.00183 -2.13018 D53 1.04595 0.00002 0.00262 -0.00055 0.00206 1.04802 D54 1.00968 0.00012 -0.00187 0.00124 -0.00063 1.00905 D55 3.10497 0.00011 -0.00188 0.00120 -0.00068 3.10428 D56 -1.08307 0.00013 -0.00162 0.00132 -0.00030 -1.08337 D57 -1.12327 -0.00012 -0.00105 -0.00084 -0.00188 -1.12515 D58 0.97202 -0.00013 -0.00105 -0.00088 -0.00193 0.97009 D59 3.06717 -0.00012 -0.00079 -0.00076 -0.00155 3.06562 D60 3.09194 -0.00000 -0.00143 -0.00012 -0.00154 3.09040 D61 -1.09596 -0.00001 -0.00143 -0.00016 -0.00159 -1.09755 D62 0.99919 0.00001 -0.00117 -0.00004 -0.00121 0.99798 D63 2.37209 0.00000 -0.00145 -0.00309 -0.00454 2.36755 D64 -0.79282 -0.00005 -0.00034 -0.00617 -0.00651 -0.79932 D65 -1.77292 -0.00001 -0.00193 -0.00209 -0.00402 -1.77694 D66 1.34536 -0.00007 -0.00082 -0.00516 -0.00598 1.33938 D67 0.30860 -0.00004 -0.00145 -0.00288 -0.00433 0.30428 D68 -2.85630 -0.00009 -0.00034 -0.00595 -0.00629 -2.86259 D69 -0.01363 0.00006 -0.00044 0.00241 0.00197 -0.01166 D70 -3.14002 0.00005 -0.00040 0.00193 0.00153 -3.13849 D71 3.10328 -0.00001 -0.00005 0.00006 0.00000 3.10328 D72 -0.02311 -0.00001 -0.00002 -0.00042 -0.00044 -0.02355 D73 2.85173 0.00000 0.00038 -0.00006 0.00031 2.85204 D74 -0.29189 -0.00000 0.00039 -0.00017 0.00022 -0.29168 D75 -0.30578 0.00001 0.00034 0.00044 0.00078 -0.30501 D76 2.83378 0.00000 0.00035 0.00033 0.00068 2.83446 D77 3.12702 -0.00001 0.00001 -0.00018 -0.00017 3.12686 D78 -0.03496 -0.00000 -0.00023 -0.00005 -0.00028 -0.03524 D79 -0.01255 -0.00000 0.00000 -0.00007 -0.00007 -0.01262 D80 3.10865 0.00000 -0.00025 0.00006 -0.00019 3.10847 D81 -3.13035 0.00000 0.00003 0.00011 0.00014 -3.13021 D82 0.00432 -0.00000 0.00014 -0.00002 0.00012 0.00444 D83 0.00925 0.00000 0.00004 0.00000 0.00004 0.00929 D84 -3.13926 -0.00000 0.00015 -0.00013 0.00002 -3.13924 D85 0.00694 0.00000 -0.00006 0.00009 0.00003 0.00697 D86 3.13859 0.00000 -0.00012 0.00012 -0.00000 3.13859 D87 -3.11445 -0.00000 0.00019 -0.00004 0.00014 -3.11431 D88 0.01720 0.00000 0.00013 -0.00001 0.00012 0.01731 D89 3.13989 -0.00000 0.00006 -0.00003 0.00003 3.13993 D90 0.00207 -0.00000 0.00007 -0.00004 0.00004 0.00211 D91 0.00817 -0.00000 0.00012 -0.00006 0.00006 0.00823 D92 -3.12966 -0.00000 0.00013 -0.00007 0.00006 -3.12959 D93 3.14005 -0.00000 -0.00002 -0.00004 -0.00006 3.13999 D94 0.00116 0.00000 -0.00014 0.00007 -0.00006 0.00110 D95 -0.00532 -0.00000 -0.00003 -0.00003 -0.00006 -0.00538 D96 3.13898 0.00000 -0.00015 0.00008 -0.00007 3.13891 D97 -0.00041 0.00000 -0.00003 0.00005 0.00002 -0.00039 D98 -3.13503 0.00001 -0.00013 0.00018 0.00005 -3.13498 D99 3.13845 -0.00000 0.00009 -0.00006 0.00003 3.13848 D100 0.00384 0.00000 -0.00001 0.00007 0.00005 0.00389 D101 -3.10767 0.00000 0.00006 -0.00011 -0.00004 -3.10771 D102 0.02484 0.00001 -0.00004 -0.00021 -0.00025 0.02459 D103 -0.00077 -0.00001 -0.00066 0.00039 -0.00027 -0.00104 D104 3.13173 -0.00000 -0.00076 0.00029 -0.00047 3.13126 D105 -0.02392 0.00003 -0.00011 0.00033 0.00022 -0.02370 D106 3.10565 -0.00001 0.00002 -0.00008 -0.00006 3.10559 D107 -3.13028 0.00004 0.00062 -0.00018 0.00044 -3.12984 D108 -0.00072 -0.00000 0.00075 -0.00058 0.00017 -0.00055 D109 3.14154 -0.00000 0.00027 -0.00022 0.00005 3.14159 D110 0.00176 0.00001 0.00016 0.00010 0.00025 0.00201 D111 0.00908 -0.00000 0.00038 -0.00012 0.00026 0.00934 D112 -3.13071 0.00001 0.00026 0.00020 0.00046 -3.13025 D113 -3.14098 0.00001 0.00018 -0.00009 0.00009 -3.14089 D114 -0.00098 0.00000 -0.00012 0.00018 0.00007 -0.00091 D115 -0.00120 -0.00001 0.00029 -0.00041 -0.00012 -0.00131 D116 3.13880 -0.00001 -0.00000 -0.00014 -0.00014 3.13867 D117 -0.00030 -0.00000 -0.00022 0.00022 0.00001 -0.00030 D118 3.14038 -0.00001 -0.00025 0.00025 -0.00000 3.14038 D119 -3.14027 -0.00000 0.00008 -0.00005 0.00003 -3.14025 D120 0.00041 -0.00001 0.00005 -0.00003 0.00002 0.00043 D121 3.13099 -0.00004 -0.00018 -0.00012 -0.00031 3.13069 D122 0.00127 0.00001 -0.00031 0.00028 -0.00004 0.00123 D123 -0.00971 -0.00003 -0.00015 -0.00014 -0.00030 -0.01001 D124 -3.13944 0.00001 -0.00028 0.00025 -0.00003 -3.13947 Item Value Threshold Converged? Maximum Force 0.000473 0.000002 NO RMS Force 0.000084 0.000001 NO Maximum Displacement 0.036254 0.000006 NO RMS Displacement 0.007243 0.000004 NO Predicted change in Energy=-4.122606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969529 7.915025 6.645811 2 9 0 -2.030342 10.797483 2.896837 3 9 0 2.328268 9.568057 -0.073761 4 8 0 1.105679 8.406227 4.414767 5 7 0 1.145323 11.148601 5.063865 6 7 0 2.176427 10.868422 5.885490 7 7 0 2.743926 12.503099 4.431186 8 7 0 -0.479591 7.359227 6.489744 9 7 0 3.712002 4.257290 12.061114 10 6 0 3.107926 11.705223 5.469991 11 6 0 1.503864 12.118487 4.201228 12 6 0 -0.082638 10.385302 5.131800 13 6 0 -0.047194 9.168774 4.171793 14 6 0 -1.330169 8.301336 4.358880 15 6 0 -1.302834 7.074069 3.437923 16 6 0 -1.459953 7.851082 5.790699 17 6 0 -2.200506 7.232670 8.021993 18 6 0 -0.876878 7.008654 7.765183 19 6 0 2.939414 4.727423 11.338688 20 6 0 0.107866 6.431068 8.698152 21 6 0 -0.145589 6.382291 10.074551 22 6 0 0.777374 5.822077 10.943471 23 6 0 1.977606 5.308009 10.439874 24 6 0 2.246850 5.360727 9.068502 25 6 0 1.314761 5.919972 8.206860 26 6 0 0.048639 9.668992 2.735458 27 6 0 1.162469 9.369788 1.952267 28 6 0 1.247180 9.869046 0.661446 29 6 0 0.261631 10.667188 0.103107 30 6 0 -0.854075 10.972795 0.876109 31 6 0 -0.938274 10.472089 2.164197 32 1 0 4.081967 11.746479 5.935711 33 1 0 0.835602 12.504582 3.443452 34 1 0 1.009242 8.008027 5.297445 35 1 0 -2.197643 8.920788 4.115250 36 1 0 -2.758870 7.016633 8.920468 37 1 0 -1.062521 6.801882 10.474753 38 1 0 0.581181 5.787437 12.009072 39 1 0 3.180158 4.962478 8.686851 40 1 0 1.513026 5.959150 7.142032 41 1 0 1.958650 8.757976 2.356224 42 1 0 0.372148 11.036928 -0.909075 43 1 0 -1.658040 11.592720 0.497094 44 1 0 -0.924437 11.037945 4.892845 45 1 0 -0.175841 10.042883 6.164170 46 1 0 -0.410203 6.479557 3.642210 47 1 0 -2.186804 6.454288 3.603961 48 1 0 -1.286607 7.382766 2.390274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.821353 0.000000 3 F 8.715034 5.416033 0.000000 4 O 4.671847 4.225736 4.794941 0.000000 5 N 5.467227 3.860588 5.503878 2.818424 0.000000 6 N 5.981763 5.160812 6.101366 3.061360 1.347866 7 N 7.654969 5.296884 5.392753 4.412310 2.188716 8 N 2.555985 5.209167 7.472791 2.813329 4.362663 9 N 9.345982 12.638537 13.318189 9.081476 10.150837 10 C 7.258348 5.817810 5.992373 4.000733 2.080043 11 C 6.607292 3.992129 5.045777 3.739655 1.346615 12 C 4.090065 2.993076 5.794671 2.417224 1.447456 13 C 4.028981 2.865499 4.881288 1.403435 2.477419 14 C 2.840209 2.976334 5.885325 2.438746 3.838226 15 C 3.711553 3.832212 5.633542 2.920583 5.023840 16 C 1.736124 4.169061 7.189611 2.963755 4.264901 17 C 1.717814 6.245325 9.565828 5.031916 5.939664 18 C 2.540411 6.275866 8.847177 4.136306 5.340934 19 C 8.191429 11.524277 12.411657 8.052134 9.155528 20 C 3.985547 7.569199 9.576917 4.821231 6.044789 21 C 4.698954 8.635149 10.920499 6.139637 7.034994 22 C 6.073680 9.868447 11.739550 7.029195 7.942103 23 C 6.757632 10.153590 11.349339 6.830895 7.981647 24 C 6.293208 9.270498 10.064254 5.677551 7.123900 25 C 4.977173 7.948344 9.105185 4.539289 6.102924 26 C 5.241813 2.371011 3.619199 2.352019 2.968744 27 C 6.420210 3.622784 2.345887 2.644916 3.584203 28 C 7.577035 4.074447 1.341594 4.030792 4.585731 29 C 7.798831 3.615942 2.347415 4.941131 5.061797 30 C 6.864005 2.344713 3.605946 4.790617 4.643899 31 C 5.545217 1.354715 4.061530 3.675676 3.634160 32 H 8.056542 6.891710 6.628328 4.725340 3.121130 33 H 6.767434 3.380327 4.818922 4.220534 2.135498 34 H 4.202066 4.773160 5.746597 0.973130 3.152187 35 H 2.830390 2.243771 6.200858 3.356549 4.127765 36 H 2.454699 7.149106 10.643537 6.096479 6.869444 37 H 4.420018 8.621271 11.420171 6.633132 7.283285 38 H 6.774861 10.721634 12.780464 8.050256 8.791827 39 H 7.120536 9.732465 9.934053 5.866308 7.452161 40 H 4.915789 7.347558 8.109038 3.686745 5.602177 41 H 6.587721 4.512638 2.587987 2.255856 3.702419 42 H 8.831160 4.507133 2.584906 5.983473 6.023810 43 H 7.283692 2.555342 4.507304 5.756739 5.376940 44 H 4.124066 2.294536 6.116194 3.357956 2.079759 45 H 3.544636 3.831979 6.738531 2.716863 2.044200 46 H 4.199088 4.671715 5.553962 2.570369 5.122570 47 H 3.463996 4.403164 6.603565 3.912534 5.938936 48 H 4.607074 3.531295 4.890223 3.296829 5.219568 6 7 8 9 10 6 N 0.000000 7 N 2.260360 0.000000 8 N 4.442296 6.410003 0.000000 9 N 9.176240 11.275919 7.630965 0.000000 10 C 1.319306 1.359492 5.726941 9.963911 0.000000 11 C 2.202667 1.318545 5.641095 11.333671 2.086519 12 C 2.429985 3.600748 3.340466 9.998361 3.469332 13 C 3.281775 4.356071 2.972259 10.024750 4.251315 14 C 4.606157 5.853058 2.480249 10.054959 5.702430 15 C 5.700259 6.843771 3.173746 10.365436 6.710566 16 C 4.726159 6.415772 1.300652 8.887213 5.985213 17 C 6.077900 8.069617 2.307673 7.754039 7.395668 18 C 5.268180 7.376631 1.381116 6.861694 6.573000 19 C 8.248114 10.402545 6.490627 1.157505 9.119194 20 C 5.646248 7.875619 2.466505 5.387451 6.872998 21 C 6.562420 8.812557 3.730523 4.831467 7.753770 22 C 7.280530 9.534843 4.876317 3.508522 8.366711 23 C 7.190281 9.405366 5.084175 2.596258 8.179346 24 C 6.361699 8.530255 4.251761 3.509982 7.344614 25 C 5.533388 7.722421 2.870477 4.833896 6.646429 26 C 3.986078 4.262889 4.439449 11.387476 4.580737 27 C 4.329463 4.296938 5.227563 11.611483 4.649026 28 C 5.399341 4.836260 6.576473 12.942936 5.473210 29 C 6.094497 5.316448 7.230570 13.999492 6.162983 30 C 5.855658 5.284506 6.686629 13.822134 6.110455 31 C 4.868928 4.777324 5.348893 12.577669 5.368485 32 H 2.098711 2.150912 6.353167 9.682220 1.080440 33 H 3.230848 2.148794 6.122443 12.270110 3.147903 34 H 3.144833 4.895427 2.014731 8.192689 4.254822 35 H 5.104852 6.111617 3.320903 10.945724 6.143083 36 H 6.957336 8.974170 3.349762 7.703884 8.264864 37 H 6.934613 9.138797 4.065800 5.638046 8.153713 38 H 8.115385 10.353837 5.835986 3.485126 9.174106 39 H 6.613265 8.669599 4.895452 3.487950 7.471146 40 H 5.110768 7.189372 2.521153 5.650592 6.193286 41 H 4.117903 4.352938 4.998750 10.840447 4.438767 42 H 7.032064 6.024398 8.306231 15.011460 6.973062 43 H 6.653011 5.973539 7.431222 14.709604 6.888889 44 H 3.260282 3.977020 4.034965 10.902198 4.127749 45 H 2.508453 4.192962 2.720344 9.130299 3.745449 46 H 5.566425 6.845002 2.981121 9.633742 6.559390 47 H 6.612695 7.847580 3.472930 10.542588 7.686909 48 H 6.029837 6.828494 4.178216 11.326069 6.890589 11 12 13 14 15 11 C 0.000000 12 C 2.527228 0.000000 13 C 3.332785 1.550100 0.000000 14 C 4.756810 2.548853 1.559960 0.000000 15 C 5.822915 3.914378 2.550095 1.534631 0.000000 16 C 5.433357 2.958617 2.520527 1.506545 2.482739 17 C 7.224390 4.772596 4.817602 3.913813 4.673829 18 C 6.669340 4.355143 4.273984 3.671430 4.348666 19 C 10.374583 8.925797 8.944820 8.928601 9.269602 20 C 7.383621 5.328332 5.292164 4.939142 5.483935 21 C 8.373802 6.360727 6.528148 6.144498 6.772194 22 C 9.253669 7.438962 7.598415 7.344746 7.888473 23 C 9.248121 7.628837 7.635061 7.541874 7.931430 24 C 8.361201 6.794886 6.613744 6.604754 6.873079 25 C 7.382576 5.598918 5.356435 5.241516 5.561161 26 C 3.204089 2.504554 1.523962 2.531224 3.008913 27 C 3.567873 3.562441 2.535742 3.625827 3.681741 28 C 4.201895 4.692441 3.806353 4.771946 4.692898 29 C 4.521505 5.048340 4.346818 5.122762 5.145779 30 C 4.234253 4.364764 3.842796 4.415094 4.686612 31 C 3.581083 3.089710 2.554035 3.111653 3.647166 32 H 3.129446 4.454549 5.177445 6.606559 7.554233 33 H 1.081604 2.860950 3.526674 4.816208 5.836387 34 H 4.282782 2.621273 1.931445 2.537671 3.110594 35 H 4.892221 2.766120 2.165438 1.093429 2.160977 36 H 8.152977 5.732727 5.876633 4.949720 5.672886 37 H 8.614507 6.507550 6.808845 6.302689 7.046191 38 H 10.094353 8.299270 8.558694 8.276375 8.869585 39 H 8.610415 7.258874 6.963798 7.086773 7.218538 40 H 6.825382 5.116443 4.643090 4.616874 4.784615 41 H 3.860557 3.810363 2.736504 3.877561 3.826603 42 H 5.344694 6.092915 5.429647 6.175168 6.116061 43 H 4.898436 5.041850 4.687617 5.084693 5.403041 44 H 2.746370 1.091635 2.187069 2.817582 4.239374 45 H 3.314012 1.091662 2.179491 2.761255 4.185259 46 H 5.981110 4.192972 2.764800 2.163060 1.091774 47 H 6.786819 4.713245 3.502684 2.171477 1.092292 48 H 5.787343 4.240369 2.810655 2.172805 1.092303 16 17 18 19 20 16 C 0.000000 17 C 2.430952 0.000000 18 C 2.224465 1.366793 0.000000 19 C 7.738982 6.610257 5.704213 0.000000 20 C 3.595521 2.535416 1.474367 4.229953 0.000000 21 C 4.715536 3.026354 2.502058 3.722079 1.400390 22 C 5.972733 4.403699 3.774391 2.455378 2.420861 23 C 6.316554 5.196834 4.265472 1.438756 2.791198 24 C 5.539516 4.937440 3.764569 2.456515 2.420339 25 C 4.155244 3.756921 2.486683 3.724247 1.399709 26 C 3.862013 6.240335 5.764730 10.333986 6.785380 27 C 4.890514 7.260747 6.597263 10.621393 7.433386 28 C 6.140846 8.544863 7.947109 11.970942 8.815122 29 C 6.575942 8.975901 8.566708 12.988057 9.583483 30 C 5.853664 8.177107 7.948224 12.761692 9.095986 31 C 4.504814 6.811816 6.585605 11.498214 7.753504 32 H 6.775545 8.012272 7.098175 8.931111 7.188752 33 H 5.695104 7.614069 7.198276 11.280292 8.064059 34 H 2.522866 4.280984 3.262810 7.140347 3.855397 35 H 2.120280 4.255866 4.326972 9.805698 5.702373 36 H 3.489834 1.079676 2.208312 6.599902 2.934363 37 H 4.816547 2.737994 2.723781 4.589689 2.159541 38 H 6.862435 5.071812 4.650581 2.671012 3.405948 39 H 6.185657 5.877699 4.636362 2.673097 3.405271 40 H 3.774136 4.023245 2.683546 4.600398 2.149114 41 H 4.930002 7.192084 6.352730 9.894034 7.004281 42 H 7.641543 10.042654 9.645196 14.014579 10.657514 43 H 6.485473 8.713692 8.628383 13.631179 9.849793 44 H 3.353955 5.089208 4.948512 9.813303 6.063771 45 H 2.567570 3.930404 3.501605 8.045780 4.421172 46 H 2.756639 4.791124 4.182898 8.574712 5.082646 47 H 2.694656 4.486098 4.397613 9.438548 5.587203 48 H 3.436897 5.707364 5.403470 10.246181 6.529901 21 22 23 24 25 21 C 0.000000 22 C 1.385901 0.000000 23 C 2.407385 1.399441 0.000000 24 C 2.789174 2.426461 1.398547 0.000000 25 C 2.415498 2.790593 2.408364 1.387073 0.000000 26 C 8.043781 9.094025 9.060746 7.968734 6.752367 27 C 8.752579 9.673484 9.444679 8.239493 7.144533 28 C 10.134289 11.059779 10.814538 9.591812 8.516632 29 C 10.860749 11.885057 11.769202 10.605561 9.450711 30 C 10.304660 11.425554 11.470563 10.403189 9.163775 31 C 8.940274 10.081751 10.181204 9.161902 7.893777 32 H 7.986034 8.431875 8.134477 7.345737 6.838401 33 H 9.078362 10.045374 10.101721 9.201493 8.141053 34 H 5.176620 6.058857 5.888328 4.770822 3.594163 35 H 6.794715 8.067052 8.395579 7.547334 6.171154 36 H 2.926352 4.245530 5.259487 5.274578 4.278595 37 H 1.084888 2.136569 3.387514 3.873810 3.401849 38 H 2.150446 1.084065 2.154585 3.406389 3.874600 39 H 3.873264 3.406555 2.153743 1.084124 2.151021 40 H 3.395544 3.874392 3.393462 2.146601 1.083837 41 H 8.345314 9.151815 8.789085 7.528547 6.534431 42 H 11.940424 12.955374 12.813924 11.631242 10.496286 43 H 11.007441 12.180244 12.311555 11.294022 10.022879 44 H 7.009408 8.167711 8.486669 7.728128 6.495410 45 H 5.356485 6.447134 6.733351 6.018900 4.836618 46 H 6.438516 7.426374 7.299479 6.144619 4.911686 47 H 6.785299 7.940683 8.086160 7.121402 5.808023 48 H 7.832687 8.936048 8.930609 7.821297 6.537549 26 27 28 29 30 26 C 0.000000 27 C 1.394105 0.000000 28 C 2.403757 1.386598 0.000000 29 C 2.823301 2.431902 1.385669 0.000000 30 C 2.443762 2.791809 2.383194 1.391304 0.000000 31 C 1.394740 2.381828 2.719951 2.392891 1.384546 32 H 5.552054 5.480871 6.275240 7.055431 7.110743 33 H 3.026737 3.486747 3.854219 3.855304 3.434040 34 H 3.200834 3.614981 5.001249 5.883129 5.640036 35 H 2.740332 4.021250 4.969383 5.019485 4.062997 36 H 7.291877 8.334870 9.612291 10.009787 9.164670 37 H 8.327766 9.174829 10.537704 11.147421 10.467756 38 H 10.067273 10.691607 12.077736 12.871134 12.364900 39 H 8.208336 8.297594 9.603018 10.711778 10.649255 40 H 5.943505 6.220048 7.573371 8.560261 8.366695 41 H 2.149863 1.082312 2.147776 3.406098 3.873962 42 H 3.906216 3.404592 2.143867 1.083252 2.166707 43 H 3.409363 3.874820 3.382066 2.167250 1.083660 44 H 2.734086 3.973024 4.897650 4.948313 4.017880 45 H 3.456335 4.470375 5.686403 6.108815 5.411869 46 H 3.347421 3.699005 4.808379 5.523845 5.295047 47 H 4.010714 4.737707 5.666676 5.999945 5.443735 48 H 2.669993 3.184035 3.948483 4.291340 3.920215 31 32 33 34 35 31 C 0.000000 32 H 6.407121 0.000000 33 H 2.985658 4.162326 0.000000 34 H 4.436402 4.881091 4.866873 0.000000 35 H 2.792696 7.122647 4.742939 3.537630 0.000000 36 H 7.803969 8.836134 8.546082 5.320510 5.199125 37 H 9.085768 8.456813 9.250019 5.705392 6.798642 38 H 11.008009 9.200619 10.888279 7.082386 8.936004 39 H 9.479574 7.375954 9.480164 5.047408 8.092496 40 H 7.152225 6.445762 7.548581 2.802534 5.630432 41 H 3.371532 5.123705 4.059601 3.180342 4.516132 42 H 3.388400 7.817756 4.616632 6.935490 6.027082 43 H 2.133802 7.908848 3.966203 6.558032 4.530061 44 H 2.786736 5.162719 2.710997 3.617073 2.589992 45 H 4.094545 4.591662 3.805954 2.509237 3.089474 46 H 4.289953 7.292475 6.155685 2.662864 3.062403 47 H 4.446850 8.528882 6.765114 3.936585 2.518959 48 H 3.117109 7.773911 5.643223 3.756796 2.484158 36 37 38 39 40 36 H 0.000000 37 H 2.310740 0.000000 38 H 4.712361 2.466777 0.000000 39 H 6.288576 4.957855 4.297952 0.000000 40 H 4.746599 4.295424 4.958417 2.481764 0.000000 41 H 8.269012 8.880556 10.193085 7.481626 5.562010 42 H 11.071854 12.230512 13.945586 11.698960 9.586749 43 H 9.649126 11.084243 13.085911 11.594844 9.270813 44 H 5.979786 7.008637 8.970809 8.255512 6.065824 45 H 4.840187 5.465475 7.269442 6.590688 4.526076 46 H 5.802128 6.871175 8.453771 6.375000 4.027205 47 H 5.376684 6.970840 8.874251 7.540926 5.143136 48 H 6.704107 8.108418 9.927486 8.090530 5.695948 41 42 43 44 45 41 H 0.000000 42 H 4.286349 0.000000 43 H 4.957074 2.531379 0.000000 44 H 4.465970 5.945032 4.490943 0.000000 45 H 4.550548 7.163743 6.059262 1.779554 0.000000 46 H 3.529364 6.488135 6.131337 4.754726 4.371784 47 H 4.903938 6.922161 6.027910 4.925921 4.845272 48 H 3.524777 5.195197 4.630962 4.444588 4.748928 46 47 48 46 H 0.000000 47 H 1.777193 0.000000 48 H 1.775166 1.773545 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2365928 0.0723671 0.0649425 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0942317939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.007685 0.002353 -0.002607 Rot= 1.000000 -0.000075 -0.000069 0.000180 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3146 1752. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1358 732. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338550 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000047202 0.000085548 0.000101033 2 9 0.000018863 0.000013170 -0.000016514 3 9 -0.000006443 0.000008406 0.000014963 4 8 -0.000012754 -0.000021100 0.000101496 5 7 -0.000013551 0.000005481 0.000001819 6 7 0.000027955 0.000061728 -0.000103480 7 7 -0.000019940 -0.000045916 0.000023310 8 7 0.000140354 0.000015105 -0.000082480 9 7 0.000041716 0.000044843 0.000104113 10 6 0.000155141 0.000012721 0.000148289 11 6 -0.000027455 0.000053153 -0.000086155 12 6 -0.000079348 0.000107881 0.000034202 13 6 0.000057729 -0.000080281 0.000040120 14 6 -0.000097721 -0.000057120 -0.000005683 15 6 0.000021418 0.000007658 -0.000041339 16 6 -0.000025567 -0.000044319 -0.000015611 17 6 -0.000065607 -0.000074218 0.000012470 18 6 -0.000040654 0.000089731 -0.000028228 19 6 -0.000078858 -0.000081662 -0.000226351 20 6 -0.000059589 0.000029506 -0.000011556 21 6 -0.000042546 0.000006264 0.000137349 22 6 -0.000108957 0.000053252 0.000053216 23 6 0.000044061 0.000036786 0.000079569 24 6 0.000060876 -0.000003865 -0.000094581 25 6 0.000133224 -0.000061323 -0.000040054 26 6 0.000006956 0.000012752 -0.000010412 27 6 -0.000018387 0.000011798 -0.000002421 28 6 0.000077484 -0.000031060 -0.000061852 29 6 -0.000069501 0.000043374 0.000057103 30 6 -0.000000779 0.000020915 -0.000029338 31 6 -0.000021340 -0.000066621 -0.000037270 32 1 0.000008532 -0.000000561 0.000012901 33 1 -0.000021891 -0.000012050 0.000022603 34 1 -0.000039108 0.000022296 -0.000071207 35 1 0.000024520 -0.000070486 0.000006051 36 1 -0.000019101 -0.000021950 0.000014332 37 1 0.000009033 -0.000021763 0.000013448 38 1 -0.000032863 0.000010775 0.000007614 39 1 0.000016300 -0.000001096 -0.000032072 40 1 0.000017316 -0.000011860 0.000006006 41 1 -0.000005143 -0.000009302 0.000001551 42 1 0.000003807 0.000004295 -0.000014334 43 1 0.000002314 0.000001389 -0.000002493 44 1 -0.000008649 -0.000054940 0.000068202 45 1 -0.000031121 -0.000015867 -0.000030446 46 1 0.000000250 -0.000007080 0.000011781 47 1 0.000031818 0.000032589 -0.000003887 48 1 0.000000004 0.000003025 -0.000025779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226351 RMS 0.000054734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150275 RMS 0.000041687 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= -3.20D-06 DEPred=-4.12D-06 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 6.4245D-01 5.7845D-02 Trust test= 7.76D-01 RLast= 1.93D-02 DXMaxT set to 3.82D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00269 0.00283 0.00387 0.00728 0.00947 Eigenvalues --- 0.01096 0.01106 0.01242 0.01488 0.01564 Eigenvalues --- 0.01639 0.01695 0.01778 0.01793 0.01911 Eigenvalues --- 0.02095 0.02104 0.02151 0.02157 0.02186 Eigenvalues --- 0.02186 0.02201 0.02206 0.02209 0.02213 Eigenvalues --- 0.02216 0.02233 0.02242 0.02249 0.02256 Eigenvalues --- 0.02266 0.02270 0.02366 0.02454 0.02461 Eigenvalues --- 0.02532 0.02852 0.03227 0.04435 0.04709 Eigenvalues --- 0.04998 0.05460 0.05473 0.05616 0.05679 Eigenvalues --- 0.05868 0.06992 0.07939 0.09377 0.12668 Eigenvalues --- 0.15590 0.15961 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16016 0.16075 0.16296 0.17714 Eigenvalues --- 0.18628 0.19163 0.20800 0.21920 0.22043 Eigenvalues --- 0.22357 0.22841 0.23384 0.23541 0.23720 Eigenvalues --- 0.24019 0.24530 0.24570 0.24899 0.24992 Eigenvalues --- 0.24997 0.24999 0.25146 0.25195 0.25643 Eigenvalues --- 0.26971 0.28309 0.29011 0.29283 0.30223 Eigenvalues --- 0.30767 0.32225 0.33257 0.34503 0.34534 Eigenvalues --- 0.34579 0.34660 0.34833 0.35006 0.35253 Eigenvalues --- 0.35379 0.35492 0.35496 0.35531 0.35549 Eigenvalues --- 0.35606 0.35711 0.35788 0.36043 0.36160 Eigenvalues --- 0.37861 0.39206 0.40076 0.41906 0.42538 Eigenvalues --- 0.43129 0.43258 0.44191 0.45768 0.46655 Eigenvalues --- 0.46718 0.46870 0.46967 0.47079 0.47525 Eigenvalues --- 0.47798 0.48099 0.49222 0.49990 0.52500 Eigenvalues --- 0.52691 0.53747 0.54278 0.56292 0.59873 Eigenvalues --- 0.64352 0.65066 1.29697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.11405957D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21925 0.00305 -0.03688 -0.07649 -0.04686 RFO-DIIS coefs: -0.06078 -0.00127 Iteration 1 RMS(Cart)= 0.00318982 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28080 0.00005 -0.00024 0.00018 -0.00006 3.28074 R2 3.24620 -0.00004 0.00014 -0.00014 -0.00000 3.24619 R3 2.56004 -0.00002 0.00016 -0.00009 0.00007 2.56011 R4 2.53524 -0.00002 -0.00024 0.00006 -0.00018 2.53507 R5 2.65211 -0.00004 -0.00022 -0.00001 -0.00023 2.65188 R6 1.83895 -0.00007 0.00004 -0.00010 -0.00006 1.83889 R7 2.54710 0.00007 -0.00023 0.00026 0.00004 2.54713 R8 2.54473 0.00003 0.00020 -0.00010 0.00010 2.54483 R9 2.73529 0.00014 -0.00043 0.00044 0.00001 2.73531 R10 2.49313 -0.00001 0.00002 0.00000 0.00002 2.49315 R11 2.56907 0.00004 -0.00010 0.00008 -0.00002 2.56905 R12 2.49169 0.00009 -0.00035 0.00035 0.00000 2.49169 R13 2.45788 0.00000 -0.00001 0.00002 0.00001 2.45788 R14 2.60993 0.00005 -0.00014 0.00016 0.00002 2.60995 R15 2.18737 0.00007 -0.00008 0.00007 -0.00001 2.18736 R16 2.04174 0.00002 -0.00006 0.00009 0.00003 2.04177 R17 2.04394 -0.00001 0.00003 -0.00002 0.00001 2.04395 R18 2.92926 0.00012 -0.00031 0.00050 0.00019 2.92945 R19 2.06289 -0.00004 0.00016 -0.00015 0.00001 2.06291 R20 2.06294 -0.00002 0.00013 -0.00010 0.00003 2.06297 R21 2.94790 0.00001 -0.00011 0.00020 0.00009 2.94798 R22 2.87987 0.00010 -0.00013 0.00030 0.00017 2.88004 R23 2.90003 0.00000 0.00002 -0.00000 0.00001 2.90005 R24 2.84696 -0.00001 -0.00017 0.00017 0.00000 2.84696 R25 2.06628 -0.00006 0.00011 -0.00017 -0.00006 2.06623 R26 2.06315 0.00000 0.00001 0.00001 0.00001 2.06317 R27 2.06413 -0.00004 0.00008 -0.00013 -0.00005 2.06409 R28 2.06415 0.00002 -0.00004 0.00008 0.00003 2.06419 R29 2.58286 0.00003 0.00000 0.00002 0.00002 2.58288 R30 2.04029 0.00003 -0.00006 0.00009 0.00002 2.04032 R31 2.78615 -0.00001 -0.00001 -0.00003 -0.00004 2.78611 R32 2.71886 -0.00009 0.00016 -0.00023 -0.00007 2.71879 R33 2.64635 0.00012 -0.00021 0.00028 0.00007 2.64642 R34 2.64507 0.00015 -0.00028 0.00037 0.00009 2.64515 R35 2.61897 -0.00006 0.00004 -0.00013 -0.00010 2.61888 R36 2.05014 -0.00001 0.00005 -0.00004 0.00001 2.05015 R37 2.64456 0.00015 -0.00021 0.00034 0.00013 2.64469 R38 2.04859 0.00001 -0.00001 0.00004 0.00003 2.04862 R39 2.64287 0.00008 -0.00016 0.00021 0.00005 2.64292 R40 2.62119 -0.00007 0.00008 -0.00016 -0.00008 2.62111 R41 2.04870 0.00002 -0.00003 0.00007 0.00004 2.04874 R42 2.04815 -0.00000 0.00001 -0.00001 0.00000 2.04816 R43 2.63448 0.00002 -0.00010 0.00008 -0.00002 2.63445 R44 2.63568 0.00002 0.00002 0.00002 0.00004 2.63571 R45 2.62029 0.00004 0.00001 0.00008 0.00009 2.62038 R46 2.04527 0.00000 -0.00001 0.00000 -0.00000 2.04527 R47 2.61854 0.00005 -0.00008 0.00011 0.00003 2.61857 R48 2.62918 -0.00004 0.00008 -0.00008 -0.00001 2.62917 R49 2.04705 0.00002 -0.00004 0.00005 0.00001 2.04706 R50 2.61641 0.00001 -0.00007 0.00003 -0.00004 2.61637 R51 2.04782 -0.00000 0.00001 -0.00000 0.00001 2.04783 A1 1.56149 0.00003 -0.00011 0.00022 0.00011 1.56160 A2 1.87335 -0.00007 0.00056 -0.00062 -0.00006 1.87330 A3 1.91402 -0.00006 0.00020 -0.00044 -0.00025 1.91378 A4 2.10686 -0.00001 0.00014 0.00015 0.00029 2.10715 A5 2.25978 0.00007 -0.00026 0.00029 0.00003 2.25981 A6 1.78882 0.00013 -0.00050 0.00094 0.00044 1.78926 A7 1.78634 0.00009 -0.00035 0.00071 0.00035 1.78670 A8 1.95573 -0.00007 0.00017 -0.00020 -0.00004 1.95570 A9 2.00849 -0.00013 0.00056 -0.00104 -0.00047 2.00802 A10 2.12350 0.00006 -0.00030 0.00051 0.00021 2.12371 A11 2.15117 0.00007 -0.00026 0.00053 0.00026 2.15144 A12 1.92706 -0.00003 0.00010 -0.00017 -0.00007 1.92699 A13 2.14290 -0.00001 0.00016 -0.00019 -0.00003 2.14287 A14 2.21321 0.00004 -0.00025 0.00036 0.00011 2.21332 A15 1.94485 0.00004 0.00009 0.00018 0.00026 1.94511 A16 1.90567 0.00002 -0.00021 0.00050 0.00030 1.90597 A17 1.85691 -0.00000 -0.00008 0.00003 -0.00005 1.85686 A18 1.92972 0.00000 -0.00016 0.00018 0.00002 1.92974 A19 1.91927 -0.00005 0.00000 -0.00038 -0.00037 1.91890 A20 1.90572 -0.00002 0.00037 -0.00053 -0.00016 1.90556 A21 1.91557 -0.00002 -0.00013 0.00001 -0.00012 1.91545 A22 1.93126 -0.00003 0.00036 -0.00033 0.00003 1.93129 A23 1.86488 0.00002 -0.00013 0.00016 0.00004 1.86491 A24 1.92125 -0.00000 0.00005 -0.00006 -0.00002 1.92123 A25 1.90450 0.00004 0.00002 0.00024 0.00027 1.90477 A26 1.92546 -0.00001 -0.00019 -0.00001 -0.00020 1.92526 A27 1.93700 -0.00001 0.00007 -0.00019 -0.00012 1.93688 A28 1.92946 -0.00013 0.00017 -0.00030 -0.00013 1.92933 A29 1.88677 0.00006 -0.00025 0.00018 -0.00007 1.88670 A30 1.91015 0.00012 -0.00040 0.00058 0.00018 1.91033 A31 1.91078 -0.00004 0.00024 -0.00021 0.00003 1.91081 A32 1.88886 0.00001 0.00018 -0.00006 0.00012 1.88898 A33 1.91532 -0.00000 -0.00017 0.00001 -0.00016 1.91516 A34 1.92637 -0.00002 0.00024 -0.00019 0.00004 1.92642 A35 1.92820 0.00001 0.00002 0.00009 0.00010 1.92830 A36 1.90101 0.00001 -0.00003 0.00001 -0.00002 1.90099 A37 1.89780 0.00000 -0.00018 0.00014 -0.00003 1.89777 A38 1.89460 0.00000 0.00012 -0.00005 0.00007 1.89467 A39 1.98734 0.00002 0.00004 -0.00008 -0.00004 1.98729 A40 2.13177 0.00008 0.00034 0.00011 0.00045 2.13222 A41 2.16384 -0.00010 -0.00039 0.00000 -0.00038 2.16345 A42 1.92636 -0.00005 0.00015 -0.00030 -0.00015 1.92621 A43 2.11138 0.00002 -0.00008 0.00015 0.00007 2.11144 A44 2.24515 0.00003 -0.00007 0.00017 0.00009 2.24524 A45 1.99378 0.00008 -0.00024 0.00035 0.00011 1.99389 A46 2.08482 -0.00004 0.00009 -0.00017 -0.00009 2.08473 A47 2.20449 -0.00004 0.00016 -0.00019 -0.00003 2.20446 A48 2.11147 -0.00001 0.00009 -0.00009 0.00000 2.11147 A49 2.09075 -0.00004 0.00009 -0.00015 -0.00006 2.09069 A50 2.08096 0.00005 -0.00017 0.00024 0.00006 2.08102 A51 2.10572 -0.00004 0.00012 -0.00017 -0.00005 2.10567 A52 2.09678 0.00004 -0.00019 0.00025 0.00006 2.09684 A53 2.08050 -0.00000 0.00007 -0.00007 -0.00001 2.08049 A54 2.08752 -0.00003 0.00017 -0.00016 0.00001 2.08753 A55 2.10445 -0.00002 0.00016 -0.00018 -0.00002 2.10443 A56 2.09117 0.00005 -0.00033 0.00034 0.00001 2.09118 A57 2.09066 -0.00000 0.00016 -0.00010 0.00005 2.09072 A58 2.09335 -0.00008 0.00022 -0.00029 -0.00007 2.09328 A59 2.09917 0.00008 -0.00038 0.00039 0.00001 2.09918 A60 2.08858 -0.00005 0.00027 -0.00028 -0.00000 2.08858 A61 2.09103 0.00005 -0.00033 0.00034 0.00001 2.09104 A62 2.10357 -0.00000 0.00006 -0.00007 -0.00001 2.10356 A63 2.10435 -0.00001 -0.00000 -0.00003 -0.00003 2.10432 A64 2.08216 0.00002 -0.00016 0.00019 0.00004 2.08220 A65 2.09665 -0.00002 0.00016 -0.00017 -0.00000 2.09664 A66 2.10514 0.00002 -0.00020 0.00019 -0.00001 2.10513 A67 2.13003 0.00002 0.00007 -0.00002 0.00005 2.13008 A68 2.04746 -0.00004 0.00012 -0.00015 -0.00003 2.04743 A69 2.08808 0.00002 -0.00003 0.00009 0.00005 2.08813 A70 2.09368 -0.00002 -0.00008 -0.00005 -0.00013 2.09355 A71 2.10139 -0.00001 0.00012 -0.00004 0.00008 2.10147 A72 2.06986 0.00001 0.00007 0.00000 0.00007 2.06994 A73 2.07322 0.00002 -0.00005 0.00008 0.00002 2.07324 A74 2.14010 -0.00003 -0.00001 -0.00008 -0.00009 2.14001 A75 2.06350 0.00002 0.00001 0.00005 0.00006 2.06356 A76 2.09502 -0.00001 -0.00008 -0.00001 -0.00009 2.09492 A77 2.12467 -0.00001 0.00007 -0.00004 0.00004 2.12470 A78 2.07856 -0.00001 0.00004 -0.00005 -0.00002 2.07854 A79 2.12501 -0.00000 0.00008 -0.00002 0.00006 2.12507 A80 2.07962 0.00001 -0.00012 0.00008 -0.00004 2.07958 A81 2.07969 -0.00000 0.00011 -0.00008 0.00003 2.07972 A82 2.05476 -0.00003 0.00001 -0.00007 -0.00006 2.05469 A83 2.14868 0.00003 -0.00011 0.00014 0.00003 2.14871 A84 3.14193 -0.00014 0.00039 -0.00483 -0.00443 3.13750 A85 3.14516 -0.00012 0.00030 -0.00379 -0.00348 3.14167 D1 0.00035 -0.00005 0.00002 -0.00099 -0.00098 -0.00062 D2 3.11903 -0.00001 -0.00020 0.00046 0.00026 3.11929 D3 0.00633 0.00005 -0.00007 0.00106 0.00099 0.00733 D4 -3.11098 0.00002 0.00009 0.00047 0.00056 -3.11042 D5 1.17836 -0.00001 0.00255 -0.00009 0.00246 1.18082 D6 -0.94539 0.00002 0.00234 0.00020 0.00254 -0.94285 D7 -3.04202 0.00004 0.00244 0.00030 0.00274 -3.03928 D8 0.00745 0.00002 -0.00007 0.00011 0.00004 0.00749 D9 3.07974 0.00002 0.00091 0.00014 0.00105 3.08080 D10 -0.00947 -0.00001 0.00008 -0.00001 0.00007 -0.00940 D11 3.13788 0.00000 -0.00066 0.00043 -0.00023 3.13765 D12 -3.07387 -0.00001 -0.00105 -0.00003 -0.00107 -3.07494 D13 0.07349 -0.00000 -0.00178 0.00041 -0.00137 0.07211 D14 -1.58362 0.00003 -0.00050 0.00025 -0.00025 -1.58388 D15 2.56289 -0.00002 -0.00022 -0.00044 -0.00066 2.56223 D16 0.50829 -0.00001 -0.00050 -0.00009 -0.00059 0.50770 D17 1.47340 0.00003 0.00073 0.00025 0.00098 1.47437 D18 -0.66327 -0.00002 0.00101 -0.00044 0.00057 -0.66270 D19 -2.71787 -0.00001 0.00073 -0.00009 0.00064 -2.71723 D20 -0.00330 -0.00002 0.00005 -0.00018 -0.00013 -0.00344 D21 3.13136 -0.00000 0.00007 -0.00005 0.00002 3.13138 D22 -0.00212 0.00001 -0.00000 0.00018 0.00017 -0.00195 D23 -3.13666 -0.00000 -0.00002 0.00004 0.00001 -3.13665 D24 0.00683 -0.00000 -0.00004 -0.00009 -0.00014 0.00670 D25 -3.14081 -0.00001 0.00073 -0.00056 0.00018 -3.14063 D26 -0.00694 0.00004 0.00004 0.00063 0.00067 -0.00628 D27 -3.12513 -0.00001 0.00025 -0.00086 -0.00061 -3.12574 D28 0.01215 0.00001 -0.00009 0.00022 0.00013 0.01228 D29 3.14008 -0.00001 -0.00004 -0.00027 -0.00031 3.13977 D30 0.92716 0.00001 -0.00156 0.00054 -0.00102 0.92614 D31 3.05689 -0.00005 -0.00116 0.00009 -0.00107 3.05583 D32 -1.11092 -0.00004 -0.00135 0.00019 -0.00115 -1.11207 D33 3.04992 0.00006 -0.00187 0.00142 -0.00045 3.04948 D34 -1.10353 0.00001 -0.00147 0.00098 -0.00049 -1.10402 D35 1.01185 0.00002 -0.00166 0.00108 -0.00058 1.01127 D36 -1.12748 0.00001 -0.00151 0.00063 -0.00088 -1.12837 D37 1.00225 -0.00004 -0.00111 0.00018 -0.00093 1.00132 D38 3.11762 -0.00003 -0.00130 0.00028 -0.00102 3.11661 D39 -1.00069 -0.00004 0.00040 -0.00025 0.00015 -1.00054 D40 1.12224 0.00001 0.00006 0.00015 0.00020 1.12245 D41 -3.09639 -0.00002 0.00023 0.00001 0.00024 -3.09616 D42 -3.12109 0.00000 0.00029 -0.00001 0.00029 -3.12081 D43 -0.99816 0.00005 -0.00005 0.00039 0.00034 -0.99782 D44 1.06639 0.00002 0.00012 0.00025 0.00037 1.06676 D45 1.05930 -0.00004 0.00035 -0.00026 0.00009 1.05939 D46 -3.10095 0.00001 0.00001 0.00014 0.00015 -3.10081 D47 -1.03640 -0.00002 0.00018 -0.00000 0.00018 -1.03623 D48 -0.02983 -0.00001 0.00054 0.00016 0.00070 -0.02913 D49 -3.13482 -0.00002 0.00097 -0.00051 0.00046 -3.13436 D50 2.04019 0.00000 0.00033 0.00040 0.00073 2.04092 D51 -1.06479 -0.00001 0.00076 -0.00027 0.00048 -1.06431 D52 -2.13018 0.00002 0.00028 0.00047 0.00075 -2.12943 D53 1.04802 0.00001 0.00071 -0.00020 0.00051 1.04852 D54 1.00905 -0.00003 -0.00152 0.00126 -0.00026 1.00878 D55 3.10428 -0.00004 -0.00152 0.00115 -0.00037 3.10392 D56 -1.08337 -0.00005 -0.00120 0.00102 -0.00019 -1.08356 D57 -1.12515 0.00006 -0.00151 0.00137 -0.00014 -1.12529 D58 0.97009 0.00005 -0.00151 0.00126 -0.00025 0.96984 D59 3.06562 0.00005 -0.00119 0.00113 -0.00006 3.06555 D60 3.09040 0.00000 -0.00164 0.00123 -0.00041 3.08999 D61 -1.09755 -0.00000 -0.00163 0.00112 -0.00051 -1.09806 D62 0.99798 -0.00001 -0.00132 0.00099 -0.00033 0.99765 D63 2.36755 -0.00003 -0.00275 -0.00210 -0.00485 2.36270 D64 -0.79932 0.00002 -0.00298 -0.00049 -0.00348 -0.80280 D65 -1.77694 -0.00005 -0.00282 -0.00214 -0.00497 -1.78190 D66 1.33938 -0.00001 -0.00305 -0.00054 -0.00360 1.33578 D67 0.30428 -0.00003 -0.00266 -0.00210 -0.00476 0.29952 D68 -2.86259 0.00002 -0.00289 -0.00050 -0.00339 -2.86598 D69 -0.01166 -0.00005 0.00010 -0.00096 -0.00086 -0.01251 D70 -3.13849 -0.00003 0.00005 -0.00043 -0.00038 -3.13887 D71 3.10328 -0.00001 -0.00006 -0.00032 -0.00038 3.10290 D72 -0.02355 0.00001 -0.00011 0.00021 0.00010 -0.02345 D73 2.85204 0.00001 0.00051 0.00044 0.00094 2.85299 D74 -0.29168 0.00001 0.00049 0.00036 0.00086 -0.29082 D75 -0.30501 -0.00000 0.00056 -0.00011 0.00044 -0.30456 D76 2.83446 -0.00000 0.00055 -0.00019 0.00036 2.83482 D77 3.12686 -0.00000 0.00000 -0.00009 -0.00009 3.12676 D78 -0.03524 0.00000 -0.00026 0.00022 -0.00004 -0.03528 D79 -0.01262 0.00000 0.00001 -0.00002 -0.00001 -0.01263 D80 3.10847 0.00001 -0.00025 0.00030 0.00005 3.10852 D81 -3.13021 0.00000 0.00004 0.00003 0.00007 -3.13014 D82 0.00444 -0.00000 0.00012 -0.00009 0.00003 0.00448 D83 0.00929 -0.00000 0.00003 -0.00005 -0.00002 0.00927 D84 -3.13924 -0.00000 0.00011 -0.00016 -0.00005 -3.13929 D85 0.00697 -0.00000 -0.00005 0.00003 -0.00003 0.00694 D86 3.13859 0.00000 -0.00013 0.00022 0.00009 3.13868 D87 -3.11431 -0.00001 0.00021 -0.00029 -0.00008 -3.11439 D88 0.01731 -0.00000 0.00013 -0.00010 0.00003 0.01735 D89 3.13993 0.00001 0.00003 0.00023 0.00026 3.14019 D90 0.00211 0.00000 0.00006 0.00002 0.00008 0.00219 D91 0.00823 0.00000 0.00010 0.00005 0.00014 0.00837 D92 -3.12959 -0.00000 0.00013 -0.00016 -0.00003 -3.12963 D93 3.13999 -0.00001 0.00001 -0.00030 -0.00029 3.13970 D94 0.00110 -0.00000 -0.00012 -0.00006 -0.00018 0.00092 D95 -0.00538 -0.00000 -0.00002 -0.00009 -0.00011 -0.00549 D96 3.13891 0.00000 -0.00015 0.00014 -0.00000 3.13891 D97 -0.00039 0.00000 -0.00002 0.00010 0.00008 -0.00031 D98 -3.13498 0.00000 -0.00011 0.00021 0.00011 -3.13488 D99 3.13848 -0.00000 0.00010 -0.00013 -0.00003 3.13845 D100 0.00389 -0.00000 0.00002 -0.00002 0.00000 0.00389 D101 -3.10771 0.00000 -0.00002 -0.00000 -0.00003 -3.10774 D102 0.02459 0.00000 -0.00027 0.00011 -0.00015 0.02443 D103 -0.00104 0.00001 -0.00043 0.00064 0.00021 -0.00083 D104 3.13126 0.00001 -0.00068 0.00076 0.00008 3.13134 D105 -0.02370 0.00001 -0.00013 0.00059 0.00047 -0.02323 D106 3.10559 -0.00001 0.00013 -0.00022 -0.00009 3.10550 D107 -3.12984 0.00000 0.00030 -0.00006 0.00023 -3.12961 D108 -0.00055 -0.00002 0.00055 -0.00088 -0.00033 -0.00088 D109 3.14159 -0.00001 0.00019 -0.00029 -0.00009 3.14150 D110 0.00201 0.00000 0.00007 0.00000 0.00007 0.00208 D111 0.00934 -0.00001 0.00044 -0.00041 0.00003 0.00937 D112 -3.13025 -0.00000 0.00031 -0.00012 0.00020 -3.13005 D113 -3.14089 -0.00000 0.00009 -0.00016 -0.00007 -3.14096 D114 -0.00091 0.00000 -0.00010 0.00016 0.00005 -0.00086 D115 -0.00131 -0.00001 0.00021 -0.00045 -0.00024 -0.00155 D116 3.13867 -0.00000 0.00002 -0.00014 -0.00011 3.13855 D117 -0.00030 0.00000 -0.00011 0.00023 0.00012 -0.00018 D118 3.14038 0.00000 -0.00010 0.00017 0.00006 3.14044 D119 -3.14025 -0.00000 0.00008 -0.00009 -0.00001 -3.14025 D120 0.00043 -0.00000 0.00009 -0.00015 -0.00006 0.00037 D121 3.13069 -0.00001 -0.00003 -0.00036 -0.00039 3.13030 D122 0.00123 0.00001 -0.00028 0.00044 0.00017 0.00140 D123 -0.01001 -0.00001 -0.00003 -0.00030 -0.00033 -0.01034 D124 -3.13947 0.00001 -0.00029 0.00051 0.00022 -3.13925 Item Value Threshold Converged? Maximum Force 0.000150 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.013833 0.000006 NO RMS Displacement 0.003190 0.000004 NO Predicted change in Energy=-1.516207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967297 7.921856 6.648446 2 9 0 -2.030699 10.796781 2.895040 3 9 0 2.328358 9.565929 -0.074285 4 8 0 1.106350 8.408464 4.415632 5 7 0 1.143780 11.150678 5.064168 6 7 0 2.174054 10.871875 5.887331 7 7 0 2.741945 12.506884 4.434084 8 7 0 -0.479269 7.358629 6.489531 9 7 0 3.709117 4.253389 12.062055 10 6 0 3.105444 11.709671 5.473560 11 6 0 1.502654 12.121008 4.202087 12 6 0 -0.083929 10.386857 5.130911 13 6 0 -0.047060 9.169651 4.171655 14 6 0 -1.329342 8.301147 4.358934 15 6 0 -1.300257 7.073125 3.439025 16 6 0 -1.459245 7.852218 5.791158 17 6 0 -2.198692 7.237920 8.024074 18 6 0 -0.875921 7.010455 7.765834 19 6 0 2.938629 4.721403 11.336025 20 6 0 0.108449 6.431025 8.698022 21 6 0 -0.143761 6.383285 10.074724 22 6 0 0.778779 5.821243 10.942831 23 6 0 1.977353 5.304208 10.438137 24 6 0 2.245359 5.355934 9.066459 25 6 0 1.313698 5.917001 8.205609 26 6 0 0.048649 9.668659 2.734794 27 6 0 1.162563 9.369062 1.951894 28 6 0 1.247212 9.867154 0.660567 29 6 0 0.261437 10.664580 0.101564 30 6 0 -0.854463 10.970419 0.874185 31 6 0 -0.938595 10.470761 2.162662 32 1 0 4.078699 11.752022 5.940855 33 1 0 0.835236 12.506195 3.443096 34 1 0 1.008878 8.009013 5.297595 35 1 0 -2.197209 8.919580 4.114249 36 1 0 -2.756594 7.023953 8.923346 37 1 0 -1.059339 6.805056 10.475748 38 1 0 0.583554 5.787315 12.008649 39 1 0 3.177369 4.955393 8.683969 40 1 0 1.510950 5.955340 7.140562 41 1 0 1.958895 8.757930 2.356575 42 1 0 0.371958 11.033491 -0.910926 43 1 0 -1.658631 11.589762 0.494635 44 1 0 -0.925960 11.038847 4.890958 45 1 0 -0.178097 10.044672 6.163286 46 1 0 -0.406932 6.479958 3.644225 47 1 0 -2.183457 6.452365 3.605348 48 1 0 -1.283981 7.380848 2.391072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819799 0.000000 3 F 8.714473 5.416020 0.000000 4 O 4.670851 4.225795 4.795037 0.000000 5 N 5.462250 3.861046 5.506211 2.818110 0.000000 6 N 5.976236 5.161337 6.104929 3.061745 1.347885 7 N 7.649924 5.298231 5.398672 4.412773 2.188706 8 N 2.555926 5.210393 7.472525 2.813788 4.364125 9 N 9.345550 12.641030 13.319922 9.083326 10.154997 10 C 7.253005 5.819116 5.998173 4.001695 2.080433 11 C 6.602879 3.993311 5.049512 3.739738 1.346668 12 C 4.085701 2.992837 5.795440 2.417112 1.447462 13 C 4.027315 2.865681 4.881358 1.403313 2.477730 14 C 2.840533 2.977092 5.884885 2.438714 3.838426 15 C 3.714801 3.833416 5.632430 2.920385 5.024027 16 C 1.736091 4.169474 7.189309 2.963741 4.264281 17 C 1.717811 6.245055 9.565418 5.031335 5.936568 18 C 2.540288 6.276497 8.846769 4.136143 5.340378 19 C 8.191231 11.526260 12.411166 8.052546 9.159326 20 C 3.985418 7.570362 9.576481 4.821300 6.045819 21 C 4.698823 8.636397 10.919843 6.139173 7.035017 22 C 6.073500 9.869959 11.738854 7.028893 7.943222 23 C 6.757470 10.155351 11.348853 6.831223 7.984710 24 C 6.293053 9.272211 10.064002 5.678509 7.128174 25 C 4.977059 7.949805 9.104991 4.540298 6.106464 26 C 5.240603 2.371081 3.619192 2.352030 2.970131 27 C 6.419326 3.622821 2.345898 2.644979 3.586190 28 C 7.576342 4.074528 1.341500 4.030897 4.588010 29 C 7.798008 3.615919 2.347365 4.941166 5.063819 30 C 6.862936 2.344682 3.605903 4.790642 4.645582 31 C 5.543899 1.354754 4.061482 3.675697 3.635562 32 H 8.050896 6.893057 6.635104 4.726579 3.121530 33 H 6.763852 3.381723 4.821467 4.220276 2.135532 34 H 4.200281 4.773149 5.746487 0.973098 3.153212 35 H 2.830308 2.244567 6.200189 3.356423 4.128238 36 H 2.454750 7.148541 10.643108 6.095793 6.865569 37 H 4.419931 8.622329 11.419374 6.632204 7.281714 38 H 6.774702 10.723197 12.779654 8.049698 8.792345 39 H 7.120405 9.734345 9.934025 5.867837 7.457882 40 H 4.915696 7.348966 8.109163 3.688734 5.606940 41 H 6.586846 4.512618 2.588135 2.255809 3.704149 42 H 8.830459 4.507124 2.584803 5.983504 6.025877 43 H 7.282550 2.555230 4.507289 5.756735 5.378376 44 H 4.119642 2.294065 6.116675 3.357847 2.079983 45 H 3.538554 3.831349 6.739347 2.716850 2.044179 46 H 4.202366 4.672565 5.552688 2.569869 5.122165 47 H 3.469043 4.404750 6.602307 3.912252 5.939092 48 H 4.609932 3.532729 4.888922 3.296744 5.220257 6 7 8 9 10 6 N 0.000000 7 N 2.260018 0.000000 8 N 4.443610 6.411366 0.000000 9 N 9.180849 11.280139 7.631390 0.000000 10 C 1.319317 1.359482 5.728345 9.968392 0.000000 11 C 2.202534 1.318547 5.642754 11.337857 2.086810 12 C 2.430206 3.600785 3.342500 10.002368 3.469776 13 C 3.282447 4.357126 2.973071 10.026809 4.252639 14 C 4.606345 5.853994 2.480002 10.055272 5.703311 15 C 5.700486 6.845092 3.171927 10.363464 6.711713 16 C 4.725298 6.415417 1.300656 8.887501 5.984747 17 C 6.073896 8.065973 2.307771 7.753381 7.391586 18 C 5.267038 7.375653 1.381125 6.861596 6.571790 19 C 8.252342 10.406210 6.490416 1.157501 9.123169 20 C 5.646933 7.876074 2.466433 5.387357 6.873372 21 C 6.561552 8.811503 3.730612 4.830177 7.752318 22 C 7.281054 9.534968 4.876281 3.506809 8.366593 23 C 7.193569 9.408071 5.084007 2.596216 8.182272 24 C 6.366910 8.534728 4.251464 3.511664 7.349738 25 C 5.537635 7.725986 2.870182 4.835060 6.650525 26 C 3.987927 4.265789 4.439931 11.389555 4.583728 27 C 4.332346 4.301354 5.227581 11.613371 4.653533 28 C 5.402551 4.841677 6.576493 12.944854 5.478394 29 C 6.097226 5.321441 7.230774 14.001543 6.167571 30 C 5.857752 5.288456 6.687145 13.824369 6.114050 31 C 4.870589 4.780327 5.349593 12.579941 5.371331 32 H 2.098856 2.151067 6.354371 9.686856 1.080456 33 H 3.230746 2.148859 6.124224 12.274137 3.148186 34 H 3.146649 4.896940 2.014521 8.194749 4.256927 35 H 5.105215 6.112797 3.321122 10.946490 6.144141 36 H 6.952351 8.969390 3.349876 7.702787 8.259569 37 H 6.931625 9.135772 4.066061 5.636093 8.150004 38 H 8.114985 10.353034 5.836033 3.482086 9.172874 39 H 6.620618 8.676182 4.895110 3.490993 7.478781 40 H 5.116895 7.194659 2.520722 5.652403 6.199487 41 H 4.120836 4.357049 4.998401 10.842071 4.443304 42 H 7.034910 6.029665 8.306381 15.013482 6.977882 43 H 6.654773 5.977076 7.431834 14.711910 6.892059 44 H 3.260479 3.977109 4.037198 10.906466 4.128153 45 H 2.508591 4.192765 2.722493 9.134816 3.745609 46 H 5.566143 6.845666 2.978769 9.631164 6.559966 47 H 6.612671 7.848796 3.470459 10.539156 7.687780 48 H 6.030680 6.830683 4.176772 11.324307 6.892568 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.333624 1.550201 0.000000 14 C 4.757745 2.548958 1.560006 0.000000 15 C 5.824062 3.914428 2.550033 1.534639 0.000000 16 C 5.433283 2.958347 2.520454 1.506546 2.482900 17 C 7.221641 4.770578 4.816870 3.914011 4.675149 18 C 6.669008 4.355475 4.274021 3.671301 4.348018 19 C 10.378307 8.929539 8.945918 8.928043 9.266141 20 C 7.384656 5.330093 5.292660 4.938855 5.482134 21 C 8.373769 6.361875 6.528354 6.144433 6.770957 22 C 9.254656 7.440934 7.598859 7.344508 7.886488 23 C 9.251077 7.632093 7.636012 7.541391 7.928389 24 C 8.365402 6.798846 6.615038 6.604056 6.869363 25 C 7.386041 5.602387 5.357628 5.240871 5.557851 26 C 3.206414 2.504948 1.524054 2.531161 3.008702 27 C 3.571027 3.563117 2.535802 3.625447 3.680810 28 C 4.205648 4.693187 3.806493 4.771679 4.692124 29 C 4.525051 5.048836 4.346910 5.122654 5.145492 30 C 4.237309 4.365087 3.842912 4.415200 4.686794 31 C 3.583610 3.089984 2.554169 3.111835 3.647442 32 H 3.129772 4.455016 5.178861 6.607414 7.555422 33 H 1.081611 2.860975 3.527289 4.817321 5.837688 34 H 4.283976 2.622242 1.931276 2.536474 3.108420 35 H 4.893449 2.766307 2.165403 1.093400 2.160982 36 H 8.149323 5.730168 5.875727 4.949963 5.674602 37 H 8.612896 6.507534 6.808642 6.302905 7.045947 38 H 10.094693 8.300879 8.558992 8.276271 8.867948 39 H 8.616146 7.263682 6.965478 7.085932 7.214108 40 H 6.830093 5.120613 4.644739 4.616008 4.780555 41 H 3.863206 3.810968 2.736400 3.876930 3.825224 42 H 5.348277 6.093420 5.429743 6.175074 6.115789 43 H 4.901137 5.041996 4.687705 5.084902 5.403506 44 H 2.746595 1.091643 2.187179 2.817936 4.239711 45 H 3.313970 1.091675 2.179317 2.760603 4.184606 46 H 5.981570 4.192663 2.764442 2.162956 1.091780 47 H 6.788006 4.713342 3.502648 2.171498 1.092268 48 H 5.789147 4.240629 2.810741 2.172898 1.092320 16 17 18 19 20 16 C 0.000000 17 C 2.431061 0.000000 18 C 2.224450 1.366804 0.000000 19 C 7.738788 6.610139 5.704105 0.000000 20 C 3.595457 2.535387 1.474347 4.229868 0.000000 21 C 4.715633 3.026270 2.502074 3.722077 1.400427 22 C 5.972716 4.403572 3.774329 2.455443 2.420814 23 C 6.316404 5.196758 4.265402 1.438721 2.791150 24 C 5.539234 4.937411 3.764499 2.456458 2.420320 25 C 4.154979 3.756949 2.486659 3.724159 1.399755 26 C 3.861938 6.239833 5.764742 10.334820 6.785716 27 C 4.890260 7.260246 6.596995 10.621537 7.433267 28 C 6.140671 8.544493 7.946901 11.971009 8.815012 29 C 6.575835 8.975545 8.566636 12.988527 9.583605 30 C 5.853680 8.176761 7.948371 12.762752 9.096468 31 C 4.504868 6.811407 6.585832 11.499503 7.754141 32 H 6.774933 8.007657 7.096568 8.935168 7.188732 33 H 5.695397 7.612148 7.198422 11.283863 8.065367 34 H 2.521868 4.279810 3.262175 7.141075 3.855350 35 H 2.120349 4.256139 4.327197 9.805895 5.702626 36 H 3.489948 1.079688 2.208382 6.599873 2.934418 37 H 4.816831 2.737919 2.723870 4.589710 2.159616 38 H 6.862510 5.071684 4.650550 2.671137 3.405927 39 H 6.185316 5.877705 4.636314 2.673042 3.405283 40 H 3.773738 4.023314 2.683540 4.600302 2.149178 41 H 4.929539 7.191419 6.352160 9.893632 7.003755 42 H 7.641449 10.042352 9.645112 14.014923 10.657580 43 H 6.485534 8.713361 8.628617 13.632494 9.850416 44 H 3.354006 5.087564 4.949278 9.817537 6.065951 45 H 2.566452 3.927237 3.501656 8.050366 4.423284 46 H 2.756770 4.792493 4.181989 8.570244 5.080244 47 H 2.694780 4.488037 4.396676 9.433735 5.584677 48 H 3.437076 5.708576 5.402940 10.242815 6.528295 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.407405 1.399508 0.000000 24 C 2.789254 2.426549 1.398571 0.000000 25 C 2.415615 2.790643 2.408346 1.387029 0.000000 26 C 8.043959 9.094370 9.061447 7.969637 6.753156 27 C 8.752240 9.673223 9.444746 8.239822 7.144825 28 C 10.134026 11.059555 10.814548 9.591998 8.516795 29 C 10.860828 11.885227 11.769566 10.605989 9.451048 30 C 10.305184 11.426247 11.471456 10.404071 9.164482 31 C 8.940914 10.082597 10.182313 9.163047 7.894731 32 H 7.983820 8.431096 8.137291 7.351223 6.842648 33 H 9.078929 10.046780 10.104634 9.205264 8.144196 34 H 5.176150 6.058710 5.888895 4.772007 3.595271 35 H 6.795345 8.067573 8.395799 7.547209 6.170995 36 H 2.926265 4.245432 5.259503 5.274685 4.278757 37 H 1.084894 2.136523 3.387545 3.873897 3.401982 38 H 2.150403 1.084082 2.154664 3.406489 3.874666 39 H 3.873367 3.406668 2.153791 1.084147 2.150997 40 H 3.395661 3.874442 3.393450 2.146560 1.083838 41 H 8.344454 9.150988 8.788639 7.528491 6.534398 42 H 11.940473 12.955484 12.814180 11.631530 10.496502 43 H 11.008194 12.181197 12.312668 11.295039 10.023676 44 H 7.011242 8.170354 8.490377 7.732242 6.498945 45 H 5.357824 6.449574 6.737382 6.023771 4.840889 46 H 6.436608 7.423574 7.295508 6.139926 4.907516 47 H 6.783654 7.937998 8.081930 7.116200 5.803370 48 H 7.831586 8.934199 8.927708 7.817756 6.534495 26 27 28 29 30 26 C 0.000000 27 C 1.394093 0.000000 28 C 2.403824 1.386646 0.000000 29 C 2.823303 2.431896 1.385686 0.000000 30 C 2.443779 2.791809 2.383247 1.391299 0.000000 31 C 1.394759 2.381812 2.719997 2.392857 1.384525 32 H 5.555226 5.485815 6.281042 7.060548 7.114643 33 H 3.028534 3.488901 3.857037 3.858319 3.437004 34 H 3.200690 3.614840 5.001152 5.882979 5.639904 35 H 2.740053 4.020681 4.968888 5.019124 4.062871 36 H 7.291230 8.334295 9.611856 10.009322 9.164153 37 H 8.327679 9.174261 10.537286 11.147380 10.468154 38 H 10.067539 10.691234 12.077437 12.871292 12.365628 39 H 8.209534 8.298237 9.603430 10.712383 10.650301 40 H 5.944566 6.220703 7.573782 8.560708 8.367418 41 H 2.149772 1.082309 2.147862 3.406135 3.873961 42 H 3.906222 3.404574 2.143829 1.083257 2.166728 43 H 3.409362 3.874823 3.382135 2.167286 1.083665 44 H 2.734286 3.973437 4.898137 4.948563 4.017992 45 H 3.456495 4.470977 5.687085 6.109169 5.411938 46 H 3.347004 3.697867 4.807442 5.523426 5.295059 47 H 4.010575 4.736758 5.665863 5.999731 5.444106 48 H 2.669856 3.182994 3.947569 4.291045 3.920517 31 32 33 34 35 31 C 0.000000 32 H 6.410118 0.000000 33 H 2.988140 4.162647 0.000000 34 H 4.436289 4.883411 4.867644 0.000000 35 H 2.792663 7.123640 4.744468 3.536727 0.000000 36 H 7.803362 8.830127 8.543381 5.319323 5.199398 37 H 9.086219 8.452052 9.249357 5.704411 6.799606 38 H 11.008863 9.198473 10.889233 7.082026 8.936738 39 H 9.480922 7.384527 9.485090 5.049205 8.092169 40 H 7.153237 6.452454 7.552586 2.804671 5.629897 41 H 3.371474 5.128862 4.061112 3.180096 4.515390 42 H 3.388385 7.823243 4.619632 6.935335 6.026742 43 H 2.133759 7.912307 3.968960 6.557880 4.530071 44 H 2.786840 5.163092 2.711315 3.617850 2.590491 45 H 4.094497 4.591823 3.805965 2.510425 3.088883 46 H 4.290013 7.293152 6.156214 2.660105 3.062314 47 H 4.447307 8.529687 6.766660 3.934191 2.519190 48 H 3.117536 7.776019 5.645088 3.754953 2.484154 36 37 38 39 40 36 H 0.000000 37 H 2.310529 0.000000 38 H 4.712213 2.466714 0.000000 39 H 6.288733 4.957966 4.298078 0.000000 40 H 4.746808 4.295565 4.958484 2.481723 0.000000 41 H 8.268313 8.879439 10.192088 7.481970 5.562526 42 H 11.071456 12.230479 13.945700 11.699385 9.587043 43 H 9.648591 11.084908 13.086952 11.595988 9.271532 44 H 5.977520 7.009469 8.973224 8.260305 6.069703 45 H 4.836458 5.465257 7.271415 6.596495 4.531069 46 H 5.803961 6.870301 8.451296 6.369499 4.022172 47 H 5.379248 6.970684 8.872097 7.534704 5.137452 48 H 6.705711 8.108267 9.925967 8.086224 5.692220 41 42 43 44 45 41 H 0.000000 42 H 4.286387 0.000000 43 H 4.957075 2.531468 0.000000 44 H 4.466326 5.945290 4.490876 0.000000 45 H 4.551207 7.164133 6.059116 1.779467 0.000000 46 H 3.527653 6.487737 6.131620 4.754703 4.370952 47 H 4.902463 6.921965 6.028668 4.926450 4.844501 48 H 3.523321 5.194914 4.631609 4.445060 4.748530 46 47 48 46 H 0.000000 47 H 1.777164 0.000000 48 H 1.775165 1.773585 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2365751 0.0723329 0.0649530 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9497466386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.004956 0.001183 -0.000391 Rot= 1.000000 -0.000020 -0.000053 0.000117 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2255 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2931 927. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338625 A.U. after 8 cycles NFock= 8 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 -0.000006290 0.000012610 0.000041040 2 9 0.000030754 -0.000025918 -0.000027767 3 9 0.000052043 -0.000011873 -0.000021060 4 8 0.000019346 -0.000055600 0.000095500 5 7 0.000117274 0.000100716 -0.000029961 6 7 -0.000014495 -0.000056037 0.000042856 7 7 0.000023072 0.000062389 -0.000054618 8 7 0.000122303 -0.000005052 -0.000064167 9 7 0.000099990 -0.000110447 -0.000036681 10 6 -0.000078109 -0.000033347 0.000032408 11 6 0.000010040 -0.000004211 -0.000056246 12 6 -0.000085337 0.000010953 0.000050193 13 6 0.000028003 0.000015076 -0.000020305 14 6 -0.000117229 -0.000047312 -0.000019184 15 6 0.000044901 0.000008571 -0.000022557 16 6 -0.000007723 0.000022909 0.000008994 17 6 -0.000031194 0.000007680 -0.000002962 18 6 -0.000026926 0.000026061 -0.000039206 19 6 -0.000191948 0.000217232 0.000099376 20 6 -0.000034205 0.000006153 -0.000012837 21 6 -0.000033970 0.000025368 0.000080353 22 6 -0.000039488 -0.000002382 0.000103625 23 6 0.000078678 -0.000085489 -0.000111383 24 6 0.000051263 -0.000019621 -0.000056462 25 6 0.000084595 -0.000024361 -0.000045353 26 6 -0.000001355 0.000036557 0.000030320 27 6 -0.000002180 0.000021046 -0.000022568 28 6 -0.000001151 -0.000004120 0.000017968 29 6 -0.000059092 0.000017172 0.000035227 30 6 -0.000001213 0.000018447 -0.000036390 31 6 -0.000015208 -0.000018431 0.000017043 32 1 -0.000011423 -0.000002741 0.000003291 33 1 -0.000015032 -0.000000822 0.000029888 34 1 -0.000003043 0.000001883 -0.000024672 35 1 0.000003907 -0.000056296 0.000009313 36 1 -0.000010153 -0.000007268 0.000007769 37 1 0.000014476 -0.000021498 0.000008498 38 1 -0.000023864 0.000005411 -0.000002115 39 1 0.000000594 0.000001867 -0.000025554 40 1 0.000007842 -0.000004112 0.000008094 41 1 0.000001749 -0.000013013 -0.000008336 42 1 -0.000001653 0.000007376 -0.000011819 43 1 0.000008768 0.000001212 -0.000005407 44 1 0.000023429 -0.000035083 0.000061422 45 1 -0.000018356 -0.000002149 -0.000021771 46 1 -0.000007484 -0.000015992 0.000003930 47 1 0.000018615 0.000029551 -0.000001637 48 1 -0.000003523 0.000006936 -0.000006087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217232 RMS 0.000047989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241947 RMS 0.000033185 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= -7.54D-07 DEPred=-1.52D-06 R= 4.97D-01 Trust test= 4.97D-01 RLast= 1.36D-02 DXMaxT set to 3.82D-01 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00274 0.00321 0.00740 0.00964 Eigenvalues --- 0.01092 0.01106 0.01256 0.01501 0.01569 Eigenvalues --- 0.01680 0.01702 0.01792 0.01854 0.02094 Eigenvalues --- 0.02103 0.02151 0.02156 0.02178 0.02186 Eigenvalues --- 0.02187 0.02203 0.02208 0.02211 0.02213 Eigenvalues --- 0.02216 0.02233 0.02241 0.02248 0.02265 Eigenvalues --- 0.02268 0.02311 0.02375 0.02461 0.02527 Eigenvalues --- 0.02595 0.03221 0.04350 0.04561 0.04975 Eigenvalues --- 0.05288 0.05464 0.05612 0.05677 0.05859 Eigenvalues --- 0.06297 0.06974 0.07958 0.09410 0.12691 Eigenvalues --- 0.15570 0.15967 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16016 0.16032 0.16095 0.16278 0.17737 Eigenvalues --- 0.18559 0.19145 0.20825 0.22000 0.22315 Eigenvalues --- 0.22514 0.22891 0.23364 0.23546 0.23699 Eigenvalues --- 0.24177 0.24499 0.24710 0.24853 0.24992 Eigenvalues --- 0.24998 0.25054 0.25156 0.25472 0.25988 Eigenvalues --- 0.26727 0.28178 0.29016 0.29302 0.30548 Eigenvalues --- 0.30877 0.33071 0.33480 0.34509 0.34545 Eigenvalues --- 0.34560 0.34647 0.34810 0.35032 0.35327 Eigenvalues --- 0.35396 0.35481 0.35493 0.35533 0.35549 Eigenvalues --- 0.35604 0.35732 0.35815 0.36058 0.36265 Eigenvalues --- 0.38689 0.39328 0.40080 0.41953 0.42536 Eigenvalues --- 0.43025 0.43309 0.44667 0.45793 0.46674 Eigenvalues --- 0.46752 0.46846 0.47032 0.47111 0.47467 Eigenvalues --- 0.47866 0.48079 0.48725 0.50196 0.52584 Eigenvalues --- 0.52898 0.53874 0.54301 0.56423 0.59858 Eigenvalues --- 0.64399 0.65495 1.29933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.30158812D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09433 0.29445 -0.28587 -0.06741 0.00111 RFO-DIIS coefs: -0.00489 -0.03341 0.00168 Iteration 1 RMS(Cart)= 0.00273557 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28074 0.00003 -0.00015 0.00010 -0.00005 3.28069 R2 3.24619 -0.00003 0.00007 -0.00009 -0.00003 3.24617 R3 2.56011 -0.00005 0.00010 -0.00008 0.00002 2.56014 R4 2.53507 0.00006 -0.00017 0.00009 -0.00008 2.53499 R5 2.65188 0.00005 -0.00019 0.00009 -0.00010 2.65177 R6 1.83889 -0.00002 0.00002 -0.00005 -0.00004 1.83885 R7 2.54713 -0.00003 -0.00004 0.00001 -0.00003 2.54711 R8 2.54483 0.00002 0.00007 0.00001 0.00008 2.54491 R9 2.73531 0.00008 -0.00020 0.00025 0.00005 2.73536 R10 2.49315 -0.00002 0.00003 -0.00003 0.00000 2.49315 R11 2.56905 0.00007 -0.00007 0.00010 0.00003 2.56908 R12 2.49169 0.00000 -0.00009 0.00007 -0.00001 2.49168 R13 2.45788 0.00002 0.00001 0.00002 0.00002 2.45791 R14 2.60995 0.00002 -0.00005 0.00006 0.00001 2.60996 R15 2.18736 0.00009 -0.00004 0.00006 0.00002 2.18737 R16 2.04177 -0.00001 0.00000 0.00000 0.00001 2.04177 R17 2.04395 -0.00001 0.00003 -0.00003 -0.00000 2.04394 R18 2.92945 0.00005 -0.00006 0.00020 0.00014 2.92960 R19 2.06291 -0.00005 0.00008 -0.00012 -0.00004 2.06287 R20 2.06297 -0.00002 0.00006 -0.00005 0.00001 2.06297 R21 2.94798 0.00002 0.00005 0.00003 0.00009 2.94807 R22 2.88004 0.00004 -0.00002 0.00015 0.00014 2.88018 R23 2.90005 -0.00001 0.00001 -0.00002 -0.00001 2.90004 R24 2.84696 -0.00005 0.00001 -0.00007 -0.00006 2.84690 R25 2.06623 -0.00004 0.00005 -0.00011 -0.00006 2.06616 R26 2.06317 0.00000 0.00001 0.00000 0.00001 2.06318 R27 2.06409 -0.00003 0.00003 -0.00008 -0.00005 2.06403 R28 2.06419 0.00001 -0.00001 0.00003 0.00002 2.06421 R29 2.58288 0.00003 -0.00001 0.00005 0.00004 2.58292 R30 2.04032 0.00001 -0.00002 0.00004 0.00002 2.04034 R31 2.78611 0.00002 -0.00003 0.00002 -0.00001 2.78611 R32 2.71879 -0.00007 0.00006 -0.00015 -0.00009 2.71870 R33 2.64642 0.00009 -0.00008 0.00018 0.00010 2.64653 R34 2.64515 0.00010 -0.00010 0.00021 0.00011 2.64526 R35 2.61888 -0.00002 -0.00002 -0.00005 -0.00007 2.61881 R36 2.05015 -0.00002 0.00003 -0.00004 -0.00001 2.05015 R37 2.64469 0.00008 -0.00006 0.00018 0.00012 2.64481 R38 2.04862 0.00000 0.00001 0.00001 0.00002 2.04864 R39 2.64292 0.00007 -0.00006 0.00013 0.00007 2.64299 R40 2.62111 -0.00002 0.00000 -0.00006 -0.00006 2.62105 R41 2.04874 0.00001 0.00000 0.00003 0.00003 2.04877 R42 2.04816 -0.00001 0.00001 -0.00001 -0.00001 2.04815 R43 2.63445 0.00003 -0.00005 0.00005 0.00000 2.63445 R44 2.63571 -0.00000 0.00001 0.00001 0.00002 2.63573 R45 2.62038 0.00001 0.00004 0.00002 0.00006 2.62044 R46 2.04527 0.00001 -0.00001 0.00001 0.00000 2.04527 R47 2.61857 0.00004 -0.00003 0.00007 0.00004 2.61861 R48 2.62917 -0.00003 0.00004 -0.00006 -0.00002 2.62915 R49 2.04706 0.00001 -0.00001 0.00003 0.00002 2.04708 R50 2.61637 0.00002 -0.00005 0.00004 -0.00001 2.61636 R51 2.04783 -0.00000 0.00001 -0.00001 0.00000 2.04783 A1 1.56160 -0.00001 0.00005 -0.00001 0.00004 1.56165 A2 1.87330 -0.00000 0.00017 -0.00016 0.00001 1.87331 A3 1.91378 0.00006 -0.00011 0.00006 -0.00005 1.91373 A4 2.10715 -0.00008 0.00032 -0.00023 0.00009 2.10724 A5 2.25981 0.00003 -0.00014 0.00014 0.00001 2.25982 A6 1.78926 -0.00005 0.00014 -0.00001 0.00013 1.78939 A7 1.78670 -0.00005 0.00012 -0.00000 0.00012 1.78682 A8 1.95570 -0.00007 0.00013 -0.00023 -0.00010 1.95560 A9 2.00802 0.00005 -0.00015 0.00000 -0.00015 2.00787 A10 2.12371 -0.00003 0.00007 -0.00003 0.00004 2.12375 A11 2.15144 -0.00002 0.00008 0.00003 0.00011 2.15155 A12 1.92699 -0.00001 -0.00000 -0.00005 -0.00005 1.92693 A13 2.14287 -0.00001 0.00004 -0.00008 -0.00004 2.14283 A14 2.21332 0.00003 -0.00003 0.00013 0.00009 2.21341 A15 1.94511 -0.00006 0.00009 -0.00001 0.00008 1.94519 A16 1.90597 0.00002 -0.00008 0.00029 0.00020 1.90617 A17 1.85686 0.00003 0.00001 0.00001 0.00003 1.85689 A18 1.92974 0.00004 -0.00012 0.00024 0.00013 1.92987 A19 1.91890 -0.00000 -0.00002 -0.00026 -0.00028 1.91862 A20 1.90556 -0.00003 0.00012 -0.00029 -0.00017 1.90539 A21 1.91545 -0.00001 -0.00001 -0.00015 -0.00016 1.91529 A22 1.93129 -0.00003 0.00038 -0.00042 -0.00004 1.93125 A23 1.86491 0.00003 -0.00012 0.00025 0.00013 1.86505 A24 1.92123 0.00001 0.00006 -0.00011 -0.00005 1.92118 A25 1.90477 0.00000 -0.00001 0.00023 0.00022 1.90499 A26 1.92526 0.00000 -0.00031 0.00021 -0.00010 1.92516 A27 1.93688 0.00001 -0.00000 -0.00008 -0.00009 1.93679 A28 1.92933 -0.00013 0.00043 -0.00081 -0.00038 1.92895 A29 1.88670 0.00005 -0.00033 0.00042 0.00009 1.88678 A30 1.91033 0.00009 -0.00015 0.00037 0.00022 1.91055 A31 1.91081 -0.00004 0.00002 0.00002 0.00004 1.91085 A32 1.88898 0.00001 0.00003 0.00009 0.00013 1.88911 A33 1.91516 0.00002 -0.00016 0.00012 -0.00003 1.91512 A34 1.92642 -0.00003 0.00014 -0.00019 -0.00005 1.92637 A35 1.92830 -0.00001 0.00005 0.00001 0.00005 1.92835 A36 1.90099 0.00000 -0.00002 -0.00001 -0.00003 1.90096 A37 1.89777 0.00000 -0.00010 0.00012 0.00002 1.89779 A38 1.89467 0.00001 0.00008 -0.00005 0.00004 1.89471 A39 1.98729 0.00005 -0.00008 0.00012 0.00004 1.98734 A40 2.13222 0.00004 0.00028 0.00011 0.00038 2.13260 A41 2.16345 -0.00009 -0.00021 -0.00019 -0.00040 2.16305 A42 1.92621 -0.00001 -0.00002 -0.00007 -0.00009 1.92612 A43 2.11144 -0.00000 -0.00001 0.00003 0.00002 2.11147 A44 2.24524 0.00001 0.00001 0.00006 0.00007 2.24531 A45 1.99389 0.00004 -0.00008 0.00019 0.00010 1.99400 A46 2.08473 -0.00002 0.00002 -0.00010 -0.00007 2.08466 A47 2.20446 -0.00002 0.00006 -0.00009 -0.00004 2.20442 A48 2.11147 -0.00001 0.00002 -0.00003 -0.00001 2.11147 A49 2.09069 -0.00002 0.00003 -0.00010 -0.00006 2.09062 A50 2.08102 0.00003 -0.00006 0.00013 0.00007 2.08109 A51 2.10567 -0.00001 0.00004 -0.00008 -0.00004 2.10563 A52 2.09684 0.00003 -0.00006 0.00014 0.00008 2.09692 A53 2.08049 -0.00001 0.00002 -0.00006 -0.00004 2.08046 A54 2.08753 -0.00004 0.00008 -0.00012 -0.00004 2.08749 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0.00014 0.00024 0.00038 -0.99744 D44 1.06676 0.00000 0.00023 0.00014 0.00037 1.06713 D45 1.05939 -0.00001 0.00021 0.00003 0.00024 1.05963 D46 -3.10081 0.00002 0.00031 -0.00011 0.00020 -3.10061 D47 -1.03623 -0.00000 0.00040 -0.00021 0.00019 -1.03604 D48 -0.02913 -0.00001 0.00013 -0.00006 0.00007 -0.02906 D49 -3.13436 -0.00002 0.00012 -0.00043 -0.00031 -3.13467 D50 2.04092 -0.00000 0.00005 0.00002 0.00007 2.04100 D51 -1.06431 -0.00001 0.00004 -0.00035 -0.00031 -1.06462 D52 -2.12943 0.00001 -0.00008 0.00017 0.00010 -2.12933 D53 1.04852 -0.00000 -0.00009 -0.00020 -0.00029 1.04824 D54 1.00878 -0.00004 -0.00065 0.00070 0.00005 1.00883 D55 3.10392 -0.00004 -0.00068 0.00065 -0.00004 3.10388 D56 -1.08356 -0.00005 -0.00046 0.00047 0.00001 -1.08355 D57 -1.12529 0.00006 -0.00109 0.00153 0.00044 -1.12486 D58 0.96984 0.00005 -0.00112 0.00147 0.00035 0.97020 D59 3.06555 0.00004 -0.00089 0.00130 0.00040 3.06596 D60 3.08999 0.00001 -0.00105 0.00118 0.00013 3.09012 D61 -1.09806 0.00001 -0.00108 0.00113 0.00004 -1.09802 D62 0.99765 -0.00001 -0.00086 0.00095 0.00009 0.99774 D63 2.36270 -0.00002 -0.00285 -0.00115 -0.00401 2.35869 D64 -0.80280 0.00001 -0.00354 0.00089 -0.00265 -0.80545 D65 -1.78190 -0.00003 -0.00268 -0.00154 -0.00422 -1.78613 D66 1.33578 -0.00001 -0.00336 0.00050 -0.00287 1.33291 D67 0.29952 -0.00001 -0.00272 -0.00125 -0.00397 0.29555 D68 -2.86598 0.00001 -0.00341 0.00079 -0.00262 -2.86860 D69 -0.01251 -0.00000 0.00061 -0.00104 -0.00043 -0.01295 D70 -3.13887 -0.00000 0.00048 -0.00068 -0.00021 -3.13908 D71 3.10290 -0.00000 -0.00003 -0.00017 -0.00019 3.10271 D72 -0.02345 0.00000 -0.00016 0.00019 0.00003 -0.02342 D73 2.85299 0.00000 0.00040 0.00031 0.00071 2.85370 D74 -0.29082 0.00000 0.00036 0.00032 0.00069 -0.29013 D75 -0.30456 0.00000 0.00054 -0.00006 0.00048 -0.30408 D76 2.83482 0.00000 0.00050 -0.00005 0.00045 2.83527 D77 3.12676 -0.00000 -0.00005 -0.00000 -0.00005 3.12672 D78 -0.03528 0.00000 -0.00015 0.00020 0.00006 -0.03522 D79 -0.01263 -0.00000 -0.00001 -0.00001 -0.00002 -0.01265 D80 3.10852 0.00000 -0.00011 0.00019 0.00008 3.10860 D81 -3.13014 -0.00000 0.00005 -0.00003 0.00002 -3.13012 D82 0.00448 -0.00000 0.00006 -0.00006 -0.00001 0.00447 D83 0.00927 0.00000 0.00001 -0.00002 -0.00001 0.00927 D84 -3.13929 -0.00000 0.00002 -0.00005 -0.00003 -3.13932 D85 0.00694 0.00000 -0.00001 0.00005 0.00004 0.00698 D86 3.13868 0.00000 -0.00003 0.00010 0.00007 3.13875 D87 -3.11439 -0.00000 0.00009 -0.00016 -0.00007 -3.11446 D88 0.01735 -0.00000 0.00007 -0.00010 -0.00003 0.01732 D89 3.14019 -0.00001 0.00003 -0.00002 0.00001 3.14019 D90 0.00219 -0.00000 0.00003 -0.00005 -0.00002 0.00217 D91 0.00837 -0.00001 0.00005 -0.00008 -0.00003 0.00834 D92 -3.12963 -0.00000 0.00005 -0.00011 -0.00006 -3.12968 D93 3.13970 0.00001 -0.00003 -0.00001 -0.00003 3.13967 D94 0.00092 0.00001 -0.00006 0.00005 -0.00001 0.00091 D95 -0.00549 0.00000 -0.00003 0.00002 -0.00000 -0.00549 D96 3.13891 0.00000 -0.00006 0.00008 0.00003 3.13893 D97 -0.00031 -0.00000 0.00001 0.00001 0.00002 -0.00030 D98 -3.13488 -0.00000 -0.00000 0.00005 0.00004 -3.13483 D99 3.13845 -0.00000 0.00004 -0.00005 -0.00001 3.13844 D100 0.00389 0.00000 0.00003 -0.00001 0.00002 0.00391 D101 -3.10774 -0.00000 -0.00010 -0.00003 -0.00012 -3.10786 D102 0.02443 0.00000 -0.00027 0.00014 -0.00012 0.02431 D103 -0.00083 0.00001 -0.00009 0.00033 0.00024 -0.00059 D104 3.13134 0.00001 -0.00026 0.00050 0.00024 3.13158 D105 -0.02323 -0.00000 0.00001 0.00025 0.00026 -0.02297 D106 3.10550 0.00000 0.00011 -0.00006 0.00005 3.10555 D107 -3.12961 -0.00001 0.00000 -0.00011 -0.00011 -3.12971 D108 -0.00088 -0.00001 0.00010 -0.00043 -0.00032 -0.00120 D109 3.14150 -0.00000 0.00002 -0.00010 -0.00007 3.14142 D110 0.00208 -0.00000 0.00005 -0.00006 -0.00001 0.00207 D111 0.00937 -0.00001 0.00019 -0.00027 -0.00007 0.00929 D112 -3.13005 -0.00001 0.00022 -0.00022 -0.00001 -3.13006 D113 -3.14096 -0.00000 0.00001 -0.00010 -0.00010 -3.14106 D114 -0.00086 -0.00000 0.00001 0.00001 0.00002 -0.00084 D115 -0.00155 -0.00000 -0.00002 -0.00015 -0.00016 -0.00171 D116 3.13855 0.00000 -0.00002 -0.00003 -0.00005 3.13851 D117 -0.00018 0.00000 0.00003 0.00006 0.00009 -0.00009 D118 3.14044 0.00000 0.00006 0.00004 0.00010 3.14054 D119 -3.14025 -0.00000 0.00003 -0.00006 -0.00003 -3.14028 D120 0.00037 -0.00000 0.00006 -0.00008 -0.00002 0.00034 D121 3.13030 0.00001 0.00002 -0.00008 -0.00006 3.13024 D122 0.00140 0.00000 -0.00008 0.00023 0.00016 0.00155 D123 -0.01034 0.00001 -0.00000 -0.00006 -0.00006 -0.01041 D124 -3.13925 0.00000 -0.00010 0.00025 0.00015 -3.13910 Item Value Threshold Converged? Maximum Force 0.000242 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.013231 0.000006 NO RMS Displacement 0.002736 0.000004 NO Predicted change in Energy=-1.055058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965814 7.927573 6.650469 2 9 0 -2.031205 10.794977 2.893222 3 9 0 2.329956 9.565169 -0.073433 4 8 0 1.106602 8.409548 4.416924 5 7 0 1.142252 11.152087 5.064423 6 7 0 2.172241 10.874405 5.888299 7 7 0 2.739427 12.510027 4.435607 8 7 0 -0.479336 7.358095 6.489235 9 7 0 3.710294 4.246754 12.056216 10 6 0 3.103064 11.713260 5.475398 11 6 0 1.500731 12.122868 4.202619 12 6 0 -0.085038 10.387505 5.130751 13 6 0 -0.047023 9.169957 4.171851 14 6 0 -1.328955 8.300798 4.358866 15 6 0 -1.298401 7.072204 3.439775 16 6 0 -1.459039 7.853015 5.791400 17 6 0 -2.197446 7.242846 8.025819 18 6 0 -0.875444 7.012221 7.766341 19 6 0 2.937679 4.717764 11.334384 20 6 0 0.108613 6.431426 8.698004 21 6 0 -0.142514 6.384952 10.075003 22 6 0 0.779671 5.821580 10.942566 23 6 0 1.976830 5.301944 10.437008 24 6 0 2.243775 5.352385 9.065038 25 6 0 1.312455 5.914776 8.204734 26 6 0 0.049060 9.668270 2.734697 27 6 0 1.163440 9.368830 1.952400 28 6 0 1.248347 9.866155 0.660760 29 6 0 0.262286 10.662673 0.100912 30 6 0 -0.854180 10.968189 0.872820 31 6 0 -0.938543 10.469214 2.161539 32 1 0 4.075917 11.756604 5.943445 33 1 0 0.833451 12.507297 3.443126 34 1 0 1.007885 8.008816 5.298146 35 1 0 -2.197059 8.918471 4.113249 36 1 0 -2.754908 7.030954 8.925870 37 1 0 -1.056931 6.808643 10.476644 38 1 0 0.585277 5.788569 12.008576 39 1 0 3.174661 4.949814 8.681895 40 1 0 1.508822 5.952118 7.139491 41 1 0 1.959932 8.758399 2.357825 42 1 0 0.373025 11.031045 -0.911760 43 1 0 -1.658612 11.586749 0.492552 44 1 0 -0.927509 11.038803 4.890557 45 1 0 -0.179408 10.045304 6.163105 46 1 0 -0.404846 6.479751 3.646065 47 1 0 -2.181288 6.451000 3.605919 48 1 0 -1.281556 7.379207 2.391608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817926 0.000000 3 F 8.714228 5.416013 0.000000 4 O 4.669646 4.225846 4.795349 0.000000 5 N 5.457952 3.861666 5.506951 2.818164 0.000000 6 N 5.971962 5.161952 6.105836 3.062035 1.347871 7 N 7.645539 5.298988 5.401046 4.413661 2.188693 8 N 2.555949 5.210736 7.472076 2.813401 4.365091 9 N 9.345638 12.641380 13.316129 9.081126 10.156950 10 C 7.248690 5.819931 6.000126 4.002592 2.080529 11 C 6.598673 3.994043 5.051144 3.740322 1.346710 12 C 4.081628 2.993348 5.795858 2.416996 1.447489 13 C 4.025717 2.865757 4.881462 1.403258 2.477882 14 C 2.840783 2.976944 5.884857 2.438675 3.838558 15 C 3.717590 3.833375 5.632272 2.920162 5.024113 16 C 1.736067 4.169166 7.189174 2.963347 4.263694 17 C 1.717797 6.244103 9.564959 5.030113 5.933432 18 C 2.540213 6.276329 8.846140 4.135168 5.339471 19 C 8.191041 11.527165 12.409874 8.051916 9.161686 20 C 3.985342 7.570660 9.575638 4.820435 6.046153 21 C 4.698737 8.636750 10.918684 6.137844 7.034353 22 C 6.073381 9.870544 11.737550 7.027692 7.943446 23 C 6.757331 10.156105 11.347651 6.830513 7.986574 24 C 6.292976 9.273003 10.063133 5.678413 7.131257 25 C 4.977014 7.950382 9.104325 4.540238 6.109005 26 C 5.239538 2.371097 3.619214 2.352162 2.970590 27 C 6.418708 3.622816 2.345913 2.645248 3.586801 28 C 7.575874 4.074562 1.341458 4.031199 4.588804 29 C 7.797314 3.615882 2.347374 4.941397 5.064613 30 C 6.861893 2.344657 3.605909 4.790823 4.646406 31 C 5.542586 1.354767 4.061463 3.675814 3.636311 32 H 8.046573 6.893876 6.637289 4.727567 3.121620 33 H 6.759833 3.382409 4.823053 4.220716 2.135546 34 H 4.198292 4.773093 5.746649 0.973079 3.154811 35 H 2.830257 2.244381 6.200031 3.356396 4.128531 36 H 2.454761 7.147339 10.642629 6.094454 6.861659 37 H 4.419893 8.622549 11.418125 6.630533 7.279701 38 H 6.774577 10.723795 12.778168 8.048260 8.791974 39 H 7.120335 9.735282 9.933319 5.868271 7.462237 40 H 4.915682 7.349549 8.108926 3.689595 5.610700 41 H 6.586352 4.512591 2.588207 2.256049 3.704593 42 H 8.829875 4.507099 2.584794 5.983750 6.026701 43 H 7.281366 2.555180 4.507305 5.756884 5.379198 44 H 4.114819 2.294982 6.117505 3.357815 2.080138 45 H 3.533606 3.831879 6.739573 2.716370 2.044225 46 H 4.204901 4.672579 5.552802 2.569594 5.122106 47 H 3.473476 4.404611 6.602045 3.912014 5.939138 48 H 4.612519 3.532857 4.888546 3.296483 5.220479 6 7 8 9 10 6 N 0.000000 7 N 2.259927 0.000000 8 N 4.444820 6.412506 0.000000 9 N 9.183386 11.282639 7.630512 0.000000 10 C 1.319317 1.359497 5.729653 9.971190 0.000000 11 C 2.202522 1.318539 5.643788 11.339944 2.086916 12 C 2.430279 3.600823 3.343394 10.003771 3.469928 13 C 3.282754 4.357745 2.973215 10.025895 4.253314 14 C 4.606625 5.854505 2.479721 10.053781 5.703888 15 C 5.700646 6.845850 3.170459 10.359211 6.712381 16 C 4.724869 6.415065 1.300669 8.886791 5.984492 17 C 6.070533 8.062600 2.307872 7.753842 7.388143 18 C 5.266108 7.374751 1.381133 6.861475 6.570899 19 C 8.255300 10.409216 6.490208 1.157509 9.126448 20 C 5.647395 7.876458 2.466386 5.387252 6.873842 21 C 6.560623 8.810500 3.730708 4.831276 7.751195 22 C 7.281202 9.535013 4.876282 3.508397 8.366599 23 C 7.195920 9.410358 5.083839 2.596182 8.184801 24 C 6.370989 8.538685 4.251231 3.510021 7.354226 25 C 5.541031 7.729159 2.869950 4.833824 6.654170 26 C 3.988467 4.266938 4.439895 11.388073 4.584798 27 C 4.333098 4.303159 5.227298 11.610738 4.655106 28 C 5.403454 4.843847 6.576198 12.941997 5.480192 29 C 6.098082 5.323395 7.230555 13.999360 6.169186 30 C 5.858587 5.290059 6.687108 13.823185 6.115442 31 C 4.871334 4.781607 5.349663 12.579163 5.372513 32 H 2.098881 2.151146 6.355714 9.690072 1.080459 33 H 3.230722 2.148900 6.125070 12.275916 3.148296 34 H 3.148906 4.899297 2.013444 8.193146 4.259589 35 H 5.105611 6.113271 3.321244 10.945889 6.144721 36 H 6.948075 8.964954 3.349990 7.703874 8.255034 37 H 6.928989 9.133030 4.066318 5.637797 8.146981 38 H 8.114307 10.352208 5.836089 3.484995 9.171894 39 H 6.626448 8.682005 4.894821 3.488157 7.485383 40 H 5.121964 7.199413 2.520392 5.650569 6.204964 41 H 4.121505 4.358842 4.997943 10.838703 4.444909 42 H 7.035803 6.031715 8.306131 15.011075 6.979564 43 H 6.655596 5.978535 7.431852 14.711186 6.893353 44 H 3.260516 3.977172 4.037852 10.908154 4.128250 45 H 2.508621 4.192696 2.723493 9.136833 3.745616 46 H 5.566145 6.846463 2.976685 9.625554 6.560603 47 H 6.612789 7.849435 3.468858 10.534561 7.688349 48 H 6.030918 6.831658 4.175470 11.319694 6.893379 11 12 13 14 15 11 C 0.000000 12 C 2.527365 0.000000 13 C 3.334092 1.550277 0.000000 14 C 4.758125 2.549017 1.560052 0.000000 15 C 5.824626 3.914444 2.549990 1.534635 0.000000 16 C 5.432873 2.957698 2.520131 1.506515 2.483064 17 C 7.218586 4.767868 4.815718 3.914088 4.676451 18 C 6.668210 4.354724 4.273459 3.671102 4.347604 19 C 10.380870 8.931285 8.946079 8.927494 9.263509 20 C 7.385052 5.330418 5.292431 4.938550 5.480808 21 C 8.373102 6.361554 6.527830 6.144293 6.770128 22 C 9.254893 7.441276 7.598527 7.344245 7.885069 23 C 9.253069 7.633518 7.636078 7.540899 7.926047 24 C 8.368672 6.801061 6.615503 6.603454 6.866467 25 C 7.388692 5.604254 5.358033 5.240310 5.555271 26 C 3.207366 2.505266 1.524126 2.531171 3.008711 27 C 3.572390 3.563469 2.535890 3.625439 3.680685 28 C 4.207280 4.693670 3.806631 4.771668 4.692016 29 C 4.526578 5.049320 4.347002 5.122565 5.145408 30 C 4.238684 4.365632 3.843013 4.415076 4.686714 31 C 3.584778 3.090529 2.554258 3.111703 3.647336 32 H 3.129890 4.455160 5.179568 6.608036 7.556141 33 H 1.081608 2.860982 3.527622 4.817594 5.838240 34 H 4.285849 2.623102 1.931222 2.535414 3.106403 35 H 4.893852 2.766587 2.165487 1.093367 2.160985 36 H 8.145375 5.726916 5.874407 4.950088 5.676297 37 H 8.610808 6.506259 6.807799 6.302994 7.045942 38 H 10.094274 8.300845 8.558495 8.276089 8.866809 39 H 8.620827 7.266688 6.966301 7.085213 7.210593 40 H 6.833991 5.123289 4.645646 4.615318 4.777341 41 H 3.864425 3.811169 2.736410 3.876899 3.824997 42 H 5.349829 6.093924 5.429843 6.174989 6.115713 43 H 4.902394 5.042540 4.687787 5.084735 5.403424 44 H 2.746780 1.091623 2.187323 2.817894 4.239840 45 H 3.314007 1.091679 2.179186 2.760442 4.184256 46 H 5.982118 4.192507 2.764361 2.162932 1.091786 47 H 6.788475 4.713327 3.502583 2.171440 1.092239 48 H 5.789922 4.240804 2.810716 2.172942 1.092332 16 17 18 19 20 16 C 0.000000 17 C 2.431086 0.000000 18 C 2.224389 1.366823 0.000000 19 C 7.738579 6.610003 5.703979 0.000000 20 C 3.595386 2.535378 1.474343 4.229746 0.000000 21 C 4.715687 3.026199 2.502114 3.721981 1.400482 22 C 5.972693 4.403480 3.774313 2.455388 2.420803 23 C 6.316236 5.196682 4.265323 1.438673 2.791075 24 C 5.539016 4.937435 3.764466 2.456456 2.420323 25 C 4.154772 3.757018 2.486660 3.724097 1.399814 26 C 3.861728 6.239025 5.764264 10.334711 6.785406 27 C 4.890094 7.259599 6.596405 10.620827 7.432643 28 C 6.140533 8.543964 7.946364 11.970214 8.814400 29 C 6.575621 8.974946 8.566156 12.988093 9.583166 30 C 5.853426 8.176058 7.948003 12.762849 9.096301 31 C 4.504587 6.810585 6.585483 11.499798 7.754073 32 H 6.774723 8.004085 7.095639 8.938852 7.189202 33 H 5.694932 7.609327 7.197664 11.286122 8.065689 34 H 2.520573 4.277973 3.260692 7.140819 3.854333 35 H 2.120392 4.256281 4.327301 9.805930 5.702762 36 H 3.489980 1.079701 2.208448 6.599798 2.934469 37 H 4.817044 2.737855 2.723991 4.589597 2.159709 38 H 6.862539 5.071570 4.650548 2.671133 3.405930 39 H 6.185040 5.877752 4.636283 2.673145 3.405303 40 H 3.773455 4.023429 2.683559 4.600260 2.149253 41 H 4.929353 7.190747 6.351420 9.892488 7.002860 42 H 7.641249 10.041817 9.644639 14.014386 10.657109 43 H 6.485244 8.712631 8.628305 13.632834 9.850375 44 H 3.353102 5.084476 4.948354 9.819273 6.066146 45 H 2.565493 3.923767 3.500632 8.052393 4.423662 46 H 2.756745 4.793535 4.181107 8.566640 5.078195 47 H 2.695110 4.490301 4.396511 9.430647 5.583311 48 H 3.437234 5.709797 5.402532 10.240042 6.526982 21 22 23 24 25 21 C 0.000000 22 C 1.385814 0.000000 23 C 2.407400 1.399571 0.000000 24 C 2.789373 2.426696 1.398609 0.000000 25 C 2.415762 2.790747 2.408320 1.386999 0.000000 26 C 8.043443 9.093950 9.061275 7.969747 6.753235 27 C 8.751327 9.672298 9.444032 8.239453 7.144534 28 C 10.133175 11.058652 10.813776 9.591501 8.516399 29 C 10.860260 11.884668 11.769111 10.605707 9.450783 30 C 10.304984 11.426146 11.471471 10.404182 9.164510 31 C 8.940793 10.082618 10.182508 9.163372 7.894941 32 H 7.982455 8.430952 8.140081 7.356297 6.846686 33 H 9.078403 10.047054 10.106375 9.208023 8.146391 34 H 5.174815 6.057686 5.888456 4.772162 3.595277 35 H 6.795762 8.067913 8.395865 7.547065 6.170828 36 H 2.926162 4.245338 5.259501 5.274827 4.278940 37 H 1.084890 2.136465 3.387538 3.874013 3.402141 38 H 2.150363 1.084092 2.154773 3.406653 3.874782 39 H 3.873503 3.406844 2.153884 1.084164 2.150965 40 H 3.395805 3.874543 3.393432 2.146525 1.083834 41 H 8.343162 9.149628 8.787523 7.527828 6.533893 42 H 11.939888 12.954880 12.813639 11.631139 10.496151 43 H 11.008206 12.181346 12.312896 11.295284 10.023784 44 H 7.010922 8.170722 8.491753 7.734255 6.500528 45 H 5.357470 6.450032 6.739071 6.026319 4.843053 46 H 6.434986 7.421266 7.292223 6.136075 4.904057 47 H 6.783068 7.936614 8.079236 7.112673 5.800247 48 H 7.830741 8.932734 8.925276 7.814770 6.531912 26 27 28 29 30 26 C 0.000000 27 C 1.394093 0.000000 28 C 2.403885 1.386678 0.000000 29 C 2.823318 2.431895 1.385707 0.000000 30 C 2.443812 2.791815 2.383288 1.391287 0.000000 31 C 1.394769 2.381788 2.720019 2.392823 1.384517 32 H 5.556329 5.487480 6.282970 7.062271 7.116087 33 H 3.029393 3.490149 3.858670 3.859957 3.438521 34 H 3.200688 3.614949 5.001288 5.883036 5.639919 35 H 2.740009 4.020577 4.968763 5.018911 4.062640 36 H 7.290287 8.333570 9.611267 10.008632 9.163307 37 H 8.326970 9.173186 10.536331 11.146735 10.467873 38 H 10.066998 10.690146 12.076394 12.870652 12.365499 39 H 8.209895 8.298122 9.603109 10.712234 10.650542 40 H 5.944990 6.220862 7.573737 8.560653 8.367551 41 H 2.149728 1.082311 2.147908 3.406159 3.873969 42 H 3.906246 3.404574 2.143823 1.083266 2.166728 43 H 3.409387 3.874829 3.382181 2.167291 1.083666 44 H 2.734919 3.974122 4.899044 4.949524 4.019026 45 H 3.456637 4.471118 5.687388 6.109536 5.412407 46 H 3.347129 3.697945 4.807580 5.523586 5.295173 47 H 4.010524 4.736566 5.665654 5.999526 5.443899 48 H 2.669842 3.182689 3.947297 4.290908 3.920480 31 32 33 34 35 31 C 0.000000 32 H 6.411318 0.000000 33 H 2.989350 4.162778 0.000000 34 H 4.436265 4.886220 4.869072 0.000000 35 H 2.792461 7.124244 4.744758 3.535975 0.000000 36 H 7.802370 8.825349 8.539738 5.317443 5.199542 37 H 9.085966 8.448570 9.247625 5.702694 6.800299 38 H 11.008842 9.197164 10.888978 7.080817 8.937219 39 H 9.481417 7.392142 9.489021 5.049968 8.091857 40 H 7.153584 6.458526 7.555767 2.805618 5.629471 41 H 3.371435 5.130623 4.062152 3.180213 4.515275 42 H 3.388367 7.825068 4.621293 6.935406 6.026526 43 H 2.133753 7.913654 3.970350 6.557861 4.529798 44 H 2.787848 5.163147 2.711551 3.618384 2.590709 45 H 4.094938 4.591796 3.805992 2.510996 3.089107 46 H 4.290042 7.293858 6.156775 2.657672 3.062294 47 H 4.447099 8.530304 6.767118 3.932079 2.519136 48 H 3.117488 7.776868 5.645906 3.753120 2.484256 36 37 38 39 40 36 H 0.000000 37 H 2.310292 0.000000 38 H 4.712052 2.466620 0.000000 39 H 6.288916 4.958098 4.298281 0.000000 40 H 4.747045 4.295732 4.958596 2.481662 0.000000 41 H 8.267587 8.877963 10.190513 7.481627 5.562646 42 H 11.070847 12.229849 13.945024 11.699092 9.586875 43 H 9.647693 11.084873 13.087121 11.596326 9.271650 44 H 5.973775 7.008237 8.973276 8.263041 6.071885 45 H 4.832429 5.463757 7.271456 6.599856 4.534051 46 H 5.805425 6.869512 8.449241 6.364995 4.018028 47 H 5.382125 6.971295 8.871153 7.530291 5.133413 48 H 6.707356 8.108255 9.924780 8.082545 5.689040 41 42 43 44 45 41 H 0.000000 42 H 4.286419 0.000000 43 H 4.957083 2.531492 0.000000 44 H 4.466799 5.946287 4.491904 0.000000 45 H 4.551160 7.164537 6.059643 1.779347 0.000000 46 H 3.527601 6.487922 6.131720 4.754671 4.370295 47 H 4.902196 6.921759 6.028445 4.926479 4.844146 48 H 3.522862 5.194786 4.631630 4.445531 4.748368 46 47 48 46 H 0.000000 47 H 1.777128 0.000000 48 H 1.775191 1.773594 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2365363 0.0723212 0.0649716 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9489331178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.003756 0.001330 -0.001144 Rot= 1.000000 -0.000038 -0.000048 0.000087 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3116 1653. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2067 1016. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338695 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 -0.000023435 -0.000033433 -0.000006988 2 9 0.000041108 -0.000028729 -0.000022214 3 9 0.000073832 -0.000019029 -0.000036898 4 8 0.000040785 -0.000051425 0.000035253 5 7 0.000120377 0.000131741 -0.000051076 6 7 -0.000028193 -0.000073477 0.000098950 7 7 0.000045646 0.000095658 -0.000068889 8 7 0.000061548 -0.000035689 -0.000021617 9 7 0.000007827 -0.000035034 0.000082068 10 6 -0.000143384 -0.000054784 -0.000023713 11 6 0.000014735 -0.000042792 -0.000020449 12 6 -0.000066545 -0.000054204 0.000030385 13 6 0.000006457 0.000072284 -0.000049330 14 6 -0.000107483 -0.000046466 -0.000025777 15 6 0.000053444 0.000009238 -0.000004308 16 6 -0.000005636 0.000065690 0.000014138 17 6 -0.000000716 0.000047784 -0.000009426 18 6 -0.000011874 -0.000014077 -0.000022318 19 6 0.000019722 0.000058423 -0.000148664 20 6 -0.000016155 -0.000006259 0.000002779 21 6 -0.000039248 0.000028021 0.000021919 22 6 0.000011372 -0.000018087 0.000056873 23 6 -0.000063365 0.000004306 0.000040536 24 6 0.000083073 -0.000038541 -0.000011218 25 6 0.000023674 -0.000003623 -0.000016930 26 6 -0.000009610 0.000030149 0.000050557 27 6 0.000010246 0.000025991 -0.000027222 28 6 -0.000047635 0.000012124 0.000065071 29 6 -0.000036949 -0.000001586 0.000013268 30 6 0.000000220 0.000012457 -0.000032761 31 6 -0.000014187 0.000008388 0.000051314 32 1 -0.000015884 0.000000255 -0.000001730 33 1 -0.000011142 0.000005211 0.000028635 34 1 0.000017756 -0.000005145 0.000011826 35 1 -0.000005589 -0.000046006 0.000010849 36 1 -0.000000344 0.000000234 0.000000857 37 1 0.000009835 -0.000015828 -0.000001734 38 1 -0.000014277 0.000004490 -0.000009911 39 1 -0.000005975 0.000004981 -0.000009138 40 1 0.000002970 -0.000001352 0.000008022 41 1 0.000006882 -0.000012373 -0.000010096 42 1 -0.000003928 0.000007904 -0.000006734 43 1 0.000010432 0.000000561 -0.000005712 44 1 0.000024183 -0.000009732 0.000034606 45 1 -0.000002982 0.000010107 -0.000014798 46 1 -0.000012219 -0.000015828 -0.000003488 47 1 0.000003808 0.000018587 -0.000001178 48 1 -0.000003173 0.000008915 0.000006411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148664 RMS 0.000040723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113654 RMS 0.000025513 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= -7.03D-07 DEPred=-1.06D-06 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 6.4245D-01 3.2358D-02 Trust test= 6.67D-01 RLast= 1.08D-02 DXMaxT set to 3.82D-01 ITU= 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00302 0.00313 0.00755 0.00978 Eigenvalues --- 0.01087 0.01106 0.01246 0.01505 0.01605 Eigenvalues --- 0.01694 0.01744 0.01795 0.01908 0.02097 Eigenvalues --- 0.02104 0.02151 0.02157 0.02186 0.02186 Eigenvalues --- 0.02199 0.02204 0.02209 0.02212 0.02216 Eigenvalues --- 0.02232 0.02234 0.02244 0.02258 0.02266 Eigenvalues --- 0.02268 0.02364 0.02454 0.02525 0.02554 Eigenvalues --- 0.02878 0.03450 0.04447 0.04780 0.05010 Eigenvalues --- 0.05454 0.05595 0.05655 0.05671 0.05864 Eigenvalues --- 0.06990 0.07840 0.08008 0.09460 0.12687 Eigenvalues --- 0.15609 0.15971 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16017 0.16046 0.16064 0.16305 0.17405 Eigenvalues --- 0.18751 0.19053 0.20790 0.22033 0.22284 Eigenvalues --- 0.22694 0.23043 0.23409 0.23570 0.23718 Eigenvalues --- 0.24098 0.24597 0.24627 0.24793 0.24992 Eigenvalues --- 0.25002 0.25011 0.25194 0.25749 0.25892 Eigenvalues --- 0.26530 0.28250 0.29021 0.29341 0.30475 Eigenvalues --- 0.30841 0.33070 0.34446 0.34514 0.34536 Eigenvalues --- 0.34633 0.34678 0.34888 0.35076 0.35371 Eigenvalues --- 0.35457 0.35492 0.35524 0.35547 0.35596 Eigenvalues --- 0.35632 0.35754 0.35862 0.36053 0.37320 Eigenvalues --- 0.38710 0.39434 0.39852 0.41958 0.42534 Eigenvalues --- 0.43096 0.43313 0.45590 0.45792 0.46187 Eigenvalues --- 0.46726 0.46872 0.47033 0.47204 0.47431 Eigenvalues --- 0.47856 0.48124 0.48526 0.50243 0.52690 Eigenvalues --- 0.53087 0.53975 0.54139 0.56470 0.60038 Eigenvalues --- 0.64458 0.68342 1.29810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.03855751D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11010 0.26775 -0.17882 -0.28452 -0.01393 RFO-DIIS coefs: 0.04428 0.02806 0.03113 -0.00405 Iteration 1 RMS(Cart)= 0.00194151 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28069 0.00000 0.00004 -0.00005 -0.00001 3.28068 R2 3.24617 -0.00001 -0.00005 0.00001 -0.00003 3.24613 R3 2.56014 -0.00005 -0.00000 -0.00003 -0.00003 2.56011 R4 2.53499 0.00008 -0.00005 0.00007 0.00002 2.53501 R5 2.65177 0.00009 -0.00010 0.00013 0.00003 2.65180 R6 1.83885 0.00001 -0.00005 0.00004 -0.00002 1.83884 R7 2.54711 -0.00005 0.00016 -0.00021 -0.00005 2.54706 R8 2.54491 -0.00001 -0.00004 0.00008 0.00004 2.54495 R9 2.73536 0.00003 0.00013 -0.00007 0.00007 2.73543 R10 2.49315 -0.00002 0.00002 -0.00004 -0.00002 2.49313 R11 2.56908 0.00006 0.00001 0.00006 0.00007 2.56914 R12 2.49168 -0.00002 0.00018 -0.00020 -0.00002 2.49166 R13 2.45791 0.00004 0.00001 0.00003 0.00004 2.45795 R14 2.60996 0.00001 0.00007 -0.00005 0.00002 2.60998 R15 2.18737 0.00007 0.00002 0.00002 0.00003 2.18741 R16 2.04177 -0.00001 0.00006 -0.00007 -0.00001 2.04176 R17 2.04394 -0.00001 0.00001 -0.00003 -0.00002 2.04393 R18 2.92960 -0.00001 0.00025 -0.00017 0.00008 2.92968 R19 2.06287 -0.00003 -0.00005 -0.00001 -0.00006 2.06281 R20 2.06297 -0.00002 -0.00003 0.00000 -0.00002 2.06295 R21 2.94807 0.00006 0.00016 0.00001 0.00018 2.94825 R22 2.88018 -0.00002 0.00017 -0.00014 0.00003 2.88022 R23 2.90004 -0.00002 0.00000 -0.00004 -0.00004 2.90000 R24 2.84690 -0.00003 0.00012 -0.00016 -0.00004 2.84686 R25 2.06616 -0.00002 -0.00007 0.00000 -0.00007 2.06610 R26 2.06318 -0.00000 0.00001 -0.00001 -0.00000 2.06317 R27 2.06403 -0.00001 -0.00006 0.00002 -0.00004 2.06399 R28 2.06421 -0.00000 0.00004 -0.00003 0.00001 2.06422 R29 2.58292 0.00002 0.00000 0.00003 0.00003 2.58295 R30 2.04034 0.00000 0.00004 -0.00003 0.00002 2.04035 R31 2.78611 0.00002 -0.00003 0.00006 0.00003 2.78613 R32 2.71870 -0.00003 -0.00010 0.00001 -0.00009 2.71861 R33 2.64653 0.00004 0.00012 -0.00003 0.00009 2.64662 R34 2.64526 0.00005 0.00016 -0.00005 0.00011 2.64538 R35 2.61881 0.00002 -0.00009 0.00007 -0.00002 2.61879 R36 2.05015 -0.00001 -0.00001 -0.00002 -0.00002 2.05012 R37 2.64481 0.00003 0.00016 -0.00007 0.00009 2.64490 R38 2.04864 -0.00001 0.00003 -0.00002 0.00000 2.04864 R39 2.64299 0.00002 0.00009 -0.00003 0.00006 2.64305 R40 2.62105 0.00001 -0.00009 0.00007 -0.00003 2.62102 R41 2.04877 -0.00000 0.00004 -0.00003 0.00001 2.04878 R42 2.04815 -0.00001 0.00000 -0.00001 -0.00001 2.04814 R43 2.63445 0.00002 0.00003 -0.00000 0.00002 2.63448 R44 2.63573 -0.00002 0.00001 -0.00002 -0.00001 2.63572 R45 2.62044 -0.00002 0.00007 -0.00005 0.00001 2.62046 R46 2.04527 0.00001 -0.00001 0.00002 0.00001 2.04528 R47 2.61861 0.00002 0.00005 -0.00000 0.00005 2.61865 R48 2.62915 -0.00002 -0.00003 -0.00000 -0.00003 2.62912 R49 2.04708 0.00001 0.00002 0.00000 0.00002 2.04710 R50 2.61636 0.00003 -0.00001 0.00002 0.00002 2.61638 R51 2.04783 -0.00001 0.00000 -0.00001 -0.00001 2.04783 A1 1.56165 -0.00002 0.00017 -0.00016 0.00000 1.56165 A2 1.87331 0.00003 -0.00025 0.00033 0.00008 1.87339 A3 1.91373 0.00008 -0.00035 0.00044 0.00010 1.91382 A4 2.10724 -0.00009 0.00027 -0.00040 -0.00013 2.10711 A5 2.25982 0.00001 0.00011 -0.00007 0.00004 2.25986 A6 1.78939 -0.00010 0.00070 -0.00080 -0.00011 1.78928 A7 1.78682 -0.00009 0.00054 -0.00061 -0.00007 1.78674 A8 1.95560 -0.00004 -0.00004 -0.00006 -0.00010 1.95550 A9 2.00787 0.00011 -0.00077 0.00088 0.00011 2.00798 A10 2.12375 -0.00006 0.00039 -0.00046 -0.00008 2.12367 A11 2.15155 -0.00005 0.00038 -0.00041 -0.00003 2.15152 A12 1.92693 0.00000 -0.00011 0.00009 -0.00002 1.92691 A13 2.14283 -0.00001 -0.00011 0.00005 -0.00006 2.14276 A14 2.21341 0.00001 0.00022 -0.00013 0.00009 2.21350 A15 1.94519 -0.00008 0.00007 -0.00020 -0.00013 1.94507 A16 1.90617 0.00001 0.00021 -0.00013 0.00008 1.90625 A17 1.85689 0.00003 0.00009 -0.00001 0.00008 1.85697 A18 1.92987 0.00004 0.00001 0.00014 0.00015 1.93001 A19 1.91862 0.00003 -0.00013 0.00008 -0.00006 1.91856 A20 1.90539 -0.00002 -0.00024 0.00011 -0.00013 1.90526 A21 1.91529 0.00000 0.00006 -0.00012 -0.00007 1.91522 A22 1.93125 -0.00002 0.00002 -0.00004 -0.00003 1.93123 A23 1.86505 0.00001 0.00003 0.00005 0.00009 1.86513 A24 1.92118 0.00002 -0.00001 0.00002 0.00001 1.92120 A25 1.90499 -0.00004 0.00004 -0.00007 -0.00003 1.90496 A26 1.92516 0.00002 -0.00014 0.00016 0.00002 1.92518 A27 1.93679 0.00000 -0.00011 0.00005 -0.00006 1.93673 A28 1.92895 -0.00006 0.00012 -0.00044 -0.00032 1.92862 A29 1.88678 0.00003 -0.00008 0.00025 0.00017 1.88695 A30 1.91055 0.00005 0.00025 -0.00002 0.00023 1.91078 A31 1.91085 -0.00002 -0.00013 0.00010 -0.00002 1.91083 A32 1.88911 -0.00000 -0.00005 0.00006 0.00001 1.88912 A33 1.91512 0.00003 -0.00008 0.00017 0.00009 1.91522 A34 1.92637 -0.00003 -0.00004 -0.00008 -0.00012 1.92626 A35 1.92835 -0.00002 0.00007 -0.00010 -0.00002 1.92833 A36 1.90096 -0.00000 0.00000 -0.00001 -0.00001 1.90095 A37 1.89779 0.00000 0.00003 0.00003 0.00006 1.89786 A38 1.89471 0.00001 0.00001 -0.00002 -0.00001 1.89470 A39 1.98734 0.00003 -0.00011 0.00016 0.00006 1.98739 A40 2.13260 -0.00000 0.00016 0.00000 0.00016 2.13276 A41 2.16305 -0.00003 -0.00005 -0.00016 -0.00021 2.16285 A42 1.92612 0.00002 -0.00019 0.00016 -0.00003 1.92609 A43 2.11147 -0.00001 0.00009 -0.00009 0.00000 2.11147 A44 2.24531 -0.00001 0.00009 -0.00007 0.00002 2.24533 A45 1.99400 0.00000 0.00017 -0.00010 0.00007 1.99407 A46 2.08466 0.00000 -0.00009 0.00005 -0.00004 2.08463 A47 2.20442 -0.00000 -0.00008 0.00005 -0.00003 2.20439 A48 2.11147 0.00000 -0.00004 0.00004 -0.00000 2.11146 A49 2.09062 -0.00001 -0.00007 0.00002 -0.00005 2.09057 A50 2.08109 0.00001 0.00011 -0.00005 0.00006 2.08115 A51 2.10563 -0.00001 -0.00007 0.00003 -0.00004 2.10559 A52 2.09692 0.00001 0.00011 -0.00004 0.00007 2.09699 A53 2.08046 -0.00000 -0.00003 0.00001 -0.00002 2.08043 A54 2.08749 -0.00002 -0.00005 0.00000 -0.00005 2.08744 A55 2.10441 -0.00001 -0.00006 0.00001 -0.00005 2.10436 A56 2.09125 0.00002 0.00012 -0.00002 0.00010 2.09135 A57 2.09062 0.00001 -0.00005 0.00002 -0.00003 2.09059 A58 2.09329 -0.00005 -0.00009 -0.00001 -0.00009 2.09320 A59 2.09927 0.00004 0.00014 -0.00001 0.00013 2.09940 A60 2.08853 -0.00003 -0.00009 -0.00001 -0.00009 2.08844 A61 2.09112 0.00003 0.00012 -0.00001 0.00011 2.09122 A62 2.10353 0.00000 -0.00003 0.00002 -0.00002 2.10352 A63 2.10429 0.00001 -0.00003 0.00004 0.00001 2.10429 A64 2.08224 -0.00000 0.00009 -0.00007 0.00002 2.08226 A65 2.09663 -0.00001 -0.00006 0.00003 -0.00003 2.09661 A66 2.10516 0.00003 0.00011 -0.00004 0.00007 2.10523 A67 2.13010 -0.00002 -0.00003 0.00001 -0.00003 2.13007 A68 2.04739 -0.00001 -0.00006 0.00003 -0.00004 2.04735 A69 2.08817 0.00000 0.00005 -0.00002 0.00003 2.08820 A70 2.09348 0.00001 -0.00007 0.00006 -0.00001 2.09346 A71 2.10150 -0.00001 0.00002 -0.00004 -0.00002 2.10148 A72 2.06997 -0.00001 0.00003 -0.00003 -0.00000 2.06997 A73 2.07328 0.00001 0.00003 0.00001 0.00004 2.07332 A74 2.13994 -0.00000 -0.00007 0.00002 -0.00004 2.13989 A75 2.06360 0.00000 0.00004 -0.00001 0.00004 2.06364 A76 2.09487 0.00000 -0.00005 0.00003 -0.00002 2.09485 A77 2.12471 -0.00001 0.00000 -0.00002 -0.00002 2.12469 A78 2.07851 -0.00001 -0.00003 -0.00000 -0.00003 2.07848 A79 2.12510 -0.00001 0.00002 -0.00003 -0.00001 2.12509 A80 2.07958 0.00001 0.00001 0.00003 0.00004 2.07961 A81 2.07971 -0.00002 -0.00005 0.00001 -0.00004 2.07967 A82 2.05465 0.00001 -0.00002 0.00002 -0.00000 2.05465 A83 2.14875 0.00001 0.00006 -0.00002 0.00004 2.14879 A84 3.14164 -0.00011 -0.00067 -0.00094 -0.00161 3.14003 A85 3.14278 0.00004 -0.00036 0.00182 0.00146 3.14424 D1 -0.00125 0.00002 0.00043 -0.00008 0.00035 -0.00090 D2 3.11988 0.00002 0.00064 0.00020 0.00084 3.12072 D3 0.00790 -0.00002 -0.00033 -0.00006 -0.00039 0.00751 D4 -3.11007 -0.00001 -0.00006 -0.00003 -0.00008 -3.11015 D5 1.18295 0.00001 0.00075 0.00010 0.00086 1.18380 D6 -0.94054 0.00000 0.00071 0.00019 0.00090 -0.93964 D7 -3.03690 -0.00002 0.00085 -0.00001 0.00084 -3.03607 D8 0.00757 -0.00000 -0.00023 0.00019 -0.00004 0.00753 D9 3.08156 -0.00001 0.00018 -0.00011 0.00007 3.08163 D10 -0.00941 0.00000 0.00020 -0.00019 0.00001 -0.00939 D11 3.13759 0.00001 0.00012 0.00003 0.00015 3.13774 D12 -3.07571 0.00001 -0.00026 0.00015 -0.00011 -3.07581 D13 0.07129 0.00002 -0.00034 0.00037 0.00003 0.07132 D14 -1.58408 -0.00000 -0.00031 0.00002 -0.00029 -1.58437 D15 2.56168 -0.00000 -0.00051 0.00007 -0.00044 2.56123 D16 0.50722 -0.00000 -0.00038 0.00000 -0.00038 0.50684 D17 1.47499 -0.00001 0.00017 -0.00032 -0.00015 1.47485 D18 -0.66243 -0.00001 -0.00003 -0.00027 -0.00030 -0.66273 D19 -2.71688 -0.00001 0.00010 -0.00034 -0.00024 -2.71712 D20 -0.00358 0.00001 0.00020 -0.00014 0.00006 -0.00351 D21 3.13142 0.00000 0.00001 0.00004 0.00005 3.13147 D22 -0.00181 -0.00001 -0.00009 0.00003 -0.00005 -0.00187 D23 -3.13669 -0.00000 0.00011 -0.00015 -0.00004 -3.13673 D24 0.00663 0.00000 -0.00007 0.00009 0.00002 0.00665 D25 -3.14064 -0.00001 0.00001 -0.00014 -0.00013 -3.14077 D26 -0.00579 -0.00002 -0.00039 0.00019 -0.00020 -0.00599 D27 -3.12651 -0.00001 -0.00061 -0.00010 -0.00071 -3.12721 D28 0.01225 -0.00000 0.00013 -0.00024 -0.00011 0.01214 D29 3.13953 0.00000 0.00006 -0.00005 0.00001 3.13954 D30 0.92631 0.00002 0.00126 -0.00002 0.00124 0.92755 D31 3.05582 0.00000 0.00131 -0.00014 0.00117 3.05699 D32 -1.11209 0.00002 0.00116 0.00002 0.00119 -1.11091 D33 3.05005 -0.00000 0.00158 -0.00022 0.00135 3.05141 D34 -1.10363 -0.00001 0.00163 -0.00035 0.00129 -1.10234 D35 1.01165 0.00000 0.00148 -0.00018 0.00130 1.01295 D36 -1.12810 0.00001 0.00119 0.00006 0.00125 -1.12685 D37 1.00140 0.00000 0.00125 -0.00006 0.00119 1.00259 D38 3.11668 0.00002 0.00110 0.00010 0.00120 3.11788 D39 -1.00037 -0.00002 0.00028 0.00013 0.00041 -0.99996 D40 1.12257 0.00001 0.00061 -0.00016 0.00045 1.12302 D41 -3.09605 -0.00001 0.00056 -0.00019 0.00037 -3.09567 D42 -3.12038 -0.00002 0.00020 0.00030 0.00050 -3.11988 D43 -0.99744 0.00000 0.00052 0.00001 0.00054 -0.99690 D44 1.06713 -0.00001 0.00048 -0.00002 0.00046 1.06759 D45 1.05963 0.00000 0.00025 0.00027 0.00052 1.06015 D46 -3.10061 0.00003 0.00057 -0.00002 0.00055 -3.10005 D47 -1.03604 0.00001 0.00052 -0.00005 0.00048 -1.03556 D48 -0.02906 0.00000 0.00037 0.00005 0.00042 -0.02864 D49 -3.13467 0.00000 0.00001 0.00021 0.00021 -3.13446 D50 2.04100 -0.00000 0.00047 -0.00010 0.00037 2.04137 D51 -1.06462 -0.00000 0.00011 0.00005 0.00017 -1.06445 D52 -2.12933 0.00001 0.00040 -0.00002 0.00038 -2.12895 D53 1.04824 0.00001 0.00004 0.00014 0.00018 1.04842 D54 1.00883 -0.00002 0.00041 0.00015 0.00057 1.00939 D55 3.10388 -0.00001 0.00034 0.00020 0.00054 3.10442 D56 -1.08355 -0.00003 0.00038 0.00006 0.00044 -1.08311 D57 -1.12486 0.00003 0.00017 0.00068 0.00085 -1.12400 D58 0.97020 0.00003 0.00010 0.00073 0.00083 0.97102 D59 3.06596 0.00001 0.00013 0.00060 0.00073 3.06668 D60 3.09012 0.00001 0.00016 0.00056 0.00072 3.09084 D61 -1.09802 0.00001 0.00009 0.00061 0.00069 -1.09732 D62 0.99774 -0.00000 0.00012 0.00047 0.00060 0.99834 D63 2.35869 -0.00000 -0.00235 -0.00011 -0.00245 2.35624 D64 -0.80545 -0.00000 -0.00211 0.00021 -0.00191 -0.80736 D65 -1.78613 -0.00001 -0.00224 -0.00034 -0.00258 -1.78871 D66 1.33291 -0.00001 -0.00201 -0.00003 -0.00204 1.33087 D67 0.29555 -0.00001 -0.00228 -0.00019 -0.00247 0.29307 D68 -2.86860 -0.00001 -0.00205 0.00012 -0.00193 -2.87053 D69 -0.01295 0.00002 0.00019 0.00018 0.00037 -0.01258 D70 -3.13908 0.00001 0.00027 -0.00003 0.00024 -3.13884 D71 3.10271 0.00000 -0.00011 0.00015 0.00003 3.10274 D72 -0.02342 -0.00000 -0.00003 -0.00006 -0.00010 -0.02352 D73 2.85370 -0.00000 0.00031 -0.00006 0.00025 2.85395 D74 -0.29013 -0.00000 0.00026 0.00003 0.00029 -0.28984 D75 -0.30408 0.00000 0.00023 0.00015 0.00038 -0.30370 D76 2.83527 0.00001 0.00018 0.00025 0.00042 2.83569 D77 3.12672 0.00000 -0.00009 0.00011 0.00002 3.12674 D78 -0.03522 0.00000 0.00005 0.00009 0.00013 -0.03509 D79 -0.01265 -0.00000 -0.00003 0.00001 -0.00002 -0.01267 D80 3.10860 0.00000 0.00010 -0.00001 0.00009 3.10869 D81 -3.13012 -0.00000 0.00005 -0.00009 -0.00004 -3.13017 D82 0.00447 -0.00000 -0.00002 -0.00004 -0.00005 0.00441 D83 0.00927 -0.00000 -0.00001 0.00001 -0.00000 0.00926 D84 -3.13932 0.00000 -0.00007 0.00006 -0.00002 -3.13934 D85 0.00698 0.00000 0.00003 0.00002 0.00005 0.00702 D86 3.13875 0.00000 0.00011 -0.00006 0.00005 3.13880 D87 -3.11446 -0.00000 -0.00010 0.00004 -0.00006 -3.11452 D88 0.01732 -0.00000 -0.00003 -0.00004 -0.00006 0.01725 D89 3.14019 -0.00000 0.00009 -0.00016 -0.00007 3.14012 D90 0.00217 -0.00000 0.00001 -0.00006 -0.00005 0.00211 D91 0.00834 -0.00000 0.00002 -0.00009 -0.00007 0.00827 D92 -3.12968 -0.00000 -0.00007 0.00001 -0.00005 -3.12974 D93 3.13967 0.00000 -0.00013 0.00018 0.00005 3.13972 D94 0.00091 0.00000 -0.00003 0.00008 0.00005 0.00097 D95 -0.00549 0.00000 -0.00005 0.00008 0.00003 -0.00546 D96 3.13893 0.00000 0.00006 -0.00002 0.00004 3.13897 D97 -0.00030 -0.00000 0.00005 -0.00005 -0.00000 -0.00030 D98 -3.13483 -0.00000 0.00011 -0.00010 0.00001 -3.13482 D99 3.13844 0.00000 -0.00006 0.00005 -0.00001 3.13844 D100 0.00391 -0.00000 0.00001 -0.00000 0.00001 0.00391 D101 -3.10786 -0.00000 -0.00007 -0.00004 -0.00011 -3.10798 D102 0.02431 0.00000 -0.00006 0.00010 0.00004 0.02435 D103 -0.00059 -0.00000 0.00028 -0.00019 0.00008 -0.00051 D104 3.13158 0.00001 0.00029 -0.00005 0.00024 3.13182 D105 -0.02297 -0.00000 0.00029 -0.00020 0.00009 -0.02287 D106 3.10555 0.00000 -0.00005 0.00013 0.00008 3.10562 D107 -3.12971 -0.00000 -0.00006 -0.00005 -0.00011 -3.12982 D108 -0.00120 0.00000 -0.00041 0.00029 -0.00012 -0.00132 D109 3.14142 0.00000 -0.00014 0.00015 0.00001 3.14143 D110 0.00207 -0.00000 0.00005 -0.00006 -0.00002 0.00206 D111 0.00929 -0.00001 -0.00015 -0.00000 -0.00015 0.00915 D112 -3.13006 -0.00001 0.00004 -0.00021 -0.00017 -3.13023 D113 -3.14106 0.00000 -0.00007 0.00003 -0.00004 -3.14110 D114 -0.00084 -0.00000 0.00010 -0.00013 -0.00002 -0.00086 D115 -0.00171 0.00000 -0.00026 0.00024 -0.00001 -0.00173 D116 3.13851 0.00000 -0.00009 0.00008 -0.00000 3.13850 D117 -0.00009 -0.00000 0.00013 -0.00015 -0.00002 -0.00011 D118 3.14054 -0.00000 0.00012 -0.00013 -0.00000 3.14053 D119 -3.14028 -0.00000 -0.00004 0.00001 -0.00003 -3.14031 D120 0.00034 0.00000 -0.00005 0.00003 -0.00002 0.00033 D121 3.13024 0.00001 -0.00014 0.00022 0.00007 3.13032 D122 0.00155 0.00000 0.00020 -0.00011 0.00009 0.00164 D123 -0.01041 0.00001 -0.00013 0.00019 0.00006 -0.01035 D124 -3.13910 -0.00000 0.00021 -0.00014 0.00007 -3.13902 Item Value Threshold Converged? Maximum Force 0.000114 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.009258 0.000006 NO RMS Displacement 0.001942 0.000004 NO Predicted change in Energy=-4.656095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964769 7.930409 6.651381 2 9 0 -2.030833 10.794565 2.893398 3 9 0 2.330670 9.565499 -0.073063 4 8 0 1.107161 8.409703 4.417471 5 7 0 1.141174 11.153018 5.063841 6 7 0 2.171830 10.876439 5.887212 7 7 0 2.736575 12.512526 4.433941 8 7 0 -0.479217 7.356983 6.488948 9 7 0 3.707651 4.242957 12.056723 10 6 0 3.101543 11.716174 5.473627 11 6 0 1.498152 12.124075 4.201695 12 6 0 -0.085338 10.387204 5.131098 13 6 0 -0.046670 9.169719 4.172074 14 6 0 -1.328406 8.300023 4.358715 15 6 0 -1.296774 7.071189 3.440015 16 6 0 -1.458653 7.852926 5.791425 17 6 0 -2.196471 7.246010 8.026911 18 6 0 -0.875056 7.012865 7.766623 19 6 0 2.936930 4.715397 11.333773 20 6 0 0.108701 6.431241 8.698109 21 6 0 -0.141685 6.386088 10.075337 22 6 0 0.780218 5.821957 10.942691 23 6 0 1.976343 5.300281 10.436650 24 6 0 2.242589 5.349352 9.064463 25 6 0 1.311530 5.912501 8.204392 26 6 0 0.049588 9.668238 2.734983 27 6 0 1.164033 9.368948 1.952699 28 6 0 1.248987 9.866368 0.661090 29 6 0 0.262846 10.662845 0.101265 30 6 0 -0.853690 10.968189 0.873107 31 6 0 -0.938073 10.469062 2.161777 32 1 0 4.074612 11.760504 5.941121 33 1 0 0.829949 12.507757 3.442650 34 1 0 1.008031 8.008221 5.298295 35 1 0 -2.196729 8.917101 4.112536 36 1 0 -2.753636 7.035854 8.927563 37 1 0 -1.055256 6.811283 10.477280 38 1 0 0.586384 5.789934 12.008835 39 1 0 3.172643 4.945180 8.680969 40 1 0 1.507277 5.948820 7.139007 41 1 0 1.960491 8.758426 2.358073 42 1 0 0.373603 11.031310 -0.911383 43 1 0 -1.658147 11.586702 0.492826 44 1 0 -0.928680 11.037622 4.891725 45 1 0 -0.178609 10.044783 6.163466 46 1 0 -0.403379 6.478842 3.647294 47 1 0 -2.179755 6.449999 3.605554 48 1 0 -1.279047 7.377922 2.391780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816437 0.000000 3 F 8.713974 5.416014 0.000000 4 O 4.669121 4.225798 4.795595 0.000000 5 N 5.455663 3.860174 5.506623 2.818639 0.000000 6 N 5.970570 5.160620 6.104807 3.062425 1.347845 7 N 7.643178 5.296493 5.400260 4.414569 2.188685 8 N 2.556006 5.210802 7.472148 2.813509 4.366518 9 N 9.345384 12.642005 13.317554 9.081988 10.160519 10 C 7.247017 5.817923 5.998785 4.003220 2.080412 11 C 6.595867 3.991613 5.051035 3.741122 1.346730 12 C 4.078998 2.993024 5.796170 2.416987 1.447525 13 C 4.024693 2.865665 4.881554 1.403271 2.477842 14 C 2.840883 2.977129 5.884804 2.438743 3.838699 15 C 3.719319 3.834210 5.632198 2.919922 5.024115 16 C 1.736062 4.168835 7.189165 2.963301 4.263694 17 C 1.717779 6.242806 9.564759 5.029536 5.931641 18 C 2.540187 6.275778 8.846089 4.134871 5.339576 19 C 8.190919 11.527137 12.409953 8.051782 9.164046 20 C 3.985326 7.570394 9.575708 4.820280 6.047237 21 C 4.698745 8.636191 10.918388 6.137270 7.034517 22 C 6.073371 9.870155 11.737327 7.027220 7.944267 23 C 6.757249 10.156045 11.347762 6.830410 7.988686 24 C 6.292963 9.273322 10.063698 5.678862 7.134467 25 C 4.977000 7.950635 9.104906 4.540766 6.111882 26 C 5.238757 2.371047 3.619255 2.352262 2.969800 27 C 6.418257 3.622771 2.345929 2.645465 3.586452 28 C 7.575438 4.074552 1.341469 4.031424 4.588171 29 C 7.796648 3.615843 2.347435 4.941573 5.063486 30 C 6.860992 2.344651 3.605956 4.790960 4.644986 31 C 5.541553 1.354750 4.061479 3.675881 3.634975 32 H 8.045308 6.891887 6.635495 4.728122 3.121492 33 H 6.756327 3.379464 4.823824 4.221512 2.135519 34 H 4.197623 4.773043 5.746823 0.973071 3.156334 35 H 2.830050 2.244702 6.199758 3.356506 4.128669 36 H 2.454752 7.145733 10.642394 6.093780 6.859223 37 H 4.419976 8.621690 11.417527 6.629652 7.278755 38 H 6.774558 10.723215 12.777703 8.047560 8.792235 39 H 7.120298 9.735885 9.934252 5.869119 7.466441 40 H 4.915656 7.350147 8.110012 3.690907 5.614625 41 H 6.586068 4.512550 2.588208 2.256302 3.704933 42 H 8.829253 4.507074 2.584858 5.983946 6.025552 43 H 7.280353 2.555215 4.507345 5.757003 5.377589 44 H 4.110574 2.295022 6.118793 3.357905 2.080201 45 H 3.531476 3.832264 6.739473 2.715731 2.044306 46 H 4.206222 4.673588 5.553695 2.569655 5.122516 47 H 3.476338 4.405065 6.601704 3.911965 5.939155 48 H 4.614229 3.534156 4.887842 3.295753 5.220032 6 7 8 9 10 6 N 0.000000 7 N 2.260025 0.000000 8 N 4.447102 6.414359 0.000000 9 N 9.188292 11.288737 7.630671 0.000000 10 C 1.319307 1.359532 5.731951 9.977649 0.000000 11 C 2.202590 1.318531 5.645058 11.344398 2.086878 12 C 2.430200 3.600864 3.343820 10.005140 3.469827 13 C 3.282733 4.357682 2.973384 10.026744 4.253201 14 C 4.607154 5.854478 2.479584 10.053903 5.704170 15 C 5.700870 6.845725 3.169553 10.358128 6.712426 16 C 4.725592 6.415183 1.300689 8.886875 5.985070 17 C 6.069628 8.061053 2.307945 7.753475 7.387190 18 C 5.267153 7.375427 1.381144 6.861381 6.572083 19 C 8.258865 10.413600 6.490021 1.157526 9.131225 20 C 5.649551 7.878508 2.466382 5.387143 6.876401 21 C 6.561707 8.811525 3.730784 4.830765 7.752681 22 C 7.283011 9.537027 4.876301 3.507731 8.369050 23 C 7.199246 9.414189 5.083714 2.596151 8.189099 24 C 6.375627 8.543818 4.251127 3.510575 7.359913 25 C 5.545280 7.733524 2.869852 4.834173 6.659117 26 C 3.987506 4.265716 4.440021 11.389027 4.583518 27 C 4.332271 4.302503 5.227412 11.611937 4.654068 28 C 5.402243 4.842466 6.576293 12.943270 5.478528 29 C 6.096476 5.320970 7.230620 14.000522 6.166845 30 C 5.856913 5.287202 6.687204 13.824176 6.112948 31 C 4.869940 4.779279 5.349766 12.580028 5.370488 32 H 2.098822 2.151157 6.358338 9.697874 1.080453 33 H 3.230747 2.148930 6.125710 12.279672 3.148271 34 H 3.150861 4.901402 2.013373 8.193992 4.261742 35 H 5.106153 6.112927 3.321318 10.946207 6.144841 36 H 6.946514 8.962645 3.350067 7.703256 8.253375 37 H 6.928803 9.132585 4.066498 5.637040 8.146991 38 H 8.115445 10.353531 5.836121 3.483926 9.173619 39 H 6.632235 8.688622 4.894674 3.489278 7.492560 40 H 5.127382 7.204915 2.520250 5.651154 6.211082 41 H 4.121342 4.359449 4.998034 10.840011 4.444879 42 H 7.034095 6.029106 8.306195 15.012307 6.977037 43 H 6.653765 5.975208 7.431950 14.712107 6.890558 44 H 3.260389 3.977311 4.037356 10.908723 4.128164 45 H 2.508493 4.192769 2.724073 9.137543 3.745507 46 H 5.566667 6.847150 2.975210 9.623837 6.561220 47 H 6.613292 7.849252 3.468200 10.533511 7.688589 48 H 6.030441 6.830798 4.174560 11.318405 6.892589 11 12 13 14 15 11 C 0.000000 12 C 2.527440 0.000000 13 C 3.334003 1.550320 0.000000 14 C 4.757884 2.549140 1.560145 0.000000 15 C 5.824382 3.914497 2.550000 1.534615 0.000000 16 C 5.432555 2.957125 2.519908 1.506491 2.483233 17 C 7.216511 4.765471 4.814776 3.914096 4.677567 18 C 6.668230 4.353827 4.273058 3.670986 4.347503 19 C 10.383888 8.931779 8.946105 8.927153 9.262042 20 C 7.386249 5.330184 5.292296 4.938417 5.480187 21 C 8.373364 6.360629 6.527338 6.144202 6.769866 22 C 9.255979 7.440785 7.598191 7.344103 7.884455 23 C 9.255674 7.633885 7.636101 7.540630 7.924791 24 C 8.372429 6.802246 6.615994 6.603220 6.864854 25 C 7.391892 5.605296 5.358523 5.240110 5.553836 26 C 3.206356 2.505291 1.524145 2.531281 3.009057 27 C 3.572162 3.563705 2.535966 3.625434 3.680677 28 C 4.206568 4.693897 3.806712 4.771669 4.692159 29 C 4.524897 5.049398 4.347034 5.122586 5.145839 30 C 4.236358 4.365591 3.843040 4.415193 4.687425 31 C 3.582670 3.090425 2.554249 3.111853 3.648028 32 H 3.129846 4.455028 5.179446 6.608444 7.556255 33 H 1.081599 2.861006 3.527466 4.816918 5.837742 34 H 4.287541 2.623542 1.931282 2.535132 3.105376 35 H 4.893340 2.767064 2.165667 1.093333 2.160925 36 H 8.142575 5.724029 5.873306 4.950129 5.677753 37 H 8.609798 6.504584 6.806988 6.302999 7.046203 38 H 10.094756 8.299962 8.557952 8.275947 8.866373 39 H 8.625796 7.268539 6.967126 7.084934 7.208551 40 H 6.838250 5.125171 4.646680 4.615114 4.775453 41 H 3.865268 3.811561 2.736505 3.876796 3.824546 42 H 5.348113 6.094019 5.429888 6.175005 6.116157 43 H 4.899663 5.042429 4.687807 5.084888 5.404292 44 H 2.747005 1.091590 2.187442 2.817504 4.239758 45 H 3.314141 1.091667 2.179172 2.761041 4.184465 46 H 5.982628 4.192625 2.764679 2.162982 1.091785 47 H 6.788043 4.713326 3.502552 2.171322 1.092216 48 H 5.789180 4.240823 2.810469 2.172911 1.092336 16 17 18 19 20 16 C 0.000000 17 C 2.431074 0.000000 18 C 2.224342 1.366838 0.000000 19 C 7.738402 6.609928 5.703872 0.000000 20 C 3.595359 2.535385 1.474358 4.229624 0.000000 21 C 4.715710 3.026163 2.502167 3.721927 1.400531 22 C 5.972682 4.403451 3.774335 2.455367 2.420808 23 C 6.316115 5.196641 4.265262 1.438627 2.791000 24 C 5.538939 4.937517 3.764488 2.456375 2.420366 25 C 4.154705 3.757102 2.486684 3.723978 1.399873 26 C 3.861604 6.238307 5.763972 10.334726 6.785316 27 C 4.890054 7.259195 6.596266 10.620888 7.432659 28 C 6.140489 8.543582 7.946234 11.970289 8.814422 29 C 6.575494 8.974345 8.565914 12.988152 9.583108 30 C 5.853263 8.175242 7.947679 12.762904 9.096194 31 C 4.504389 6.809658 6.585102 11.499819 7.753927 32 H 6.775588 8.003603 7.097305 8.944749 7.192389 33 H 5.694023 7.606619 7.197056 11.288492 8.066232 34 H 2.520283 4.277283 3.260274 7.140751 3.854140 35 H 2.120352 4.256158 4.327273 9.805868 5.702806 36 H 3.489979 1.079709 2.208478 6.599766 2.934482 37 H 4.817156 2.737822 2.724109 4.589539 2.159786 38 H 6.862530 5.071505 4.650563 2.671218 3.405930 39 H 6.184931 5.877840 4.636294 2.673149 3.405351 40 H 3.773373 4.023535 2.683581 4.600142 2.149313 41 H 4.929339 7.190512 6.351356 9.892558 7.002926 42 H 7.641133 10.041258 9.644419 14.014465 10.657070 43 H 6.485062 8.711707 8.627939 13.632890 9.850239 44 H 3.351510 5.080650 4.946371 9.819035 6.064938 45 H 2.565378 3.921393 3.499668 8.052392 4.423194 46 H 2.756629 4.794244 4.180494 8.564424 5.076931 47 H 2.695594 4.492473 4.396994 9.429458 5.583145 48 H 3.437364 5.710847 5.402353 10.238298 6.526243 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 2.407398 1.399621 0.000000 24 C 2.789524 2.426855 1.398640 0.000000 25 C 2.415895 2.790837 2.408270 1.386985 0.000000 26 C 8.043002 9.093633 9.061297 7.970215 6.753702 27 C 8.750977 9.672044 9.444116 8.240001 7.145100 28 C 10.132836 11.058405 10.813869 9.592046 8.516947 29 C 10.859852 11.884376 11.769169 10.606200 9.451252 30 C 10.304544 11.425842 11.471513 10.404641 9.164927 31 C 8.940321 10.082290 10.182517 9.163794 7.895326 32 H 7.984563 8.434161 8.145366 7.363045 6.852456 33 H 9.078074 10.047537 10.108311 9.211030 8.148835 34 H 5.174291 6.057297 5.888400 4.772602 3.595768 35 H 6.795898 8.068033 8.395853 7.547049 6.170802 36 H 2.926068 4.245281 5.259493 5.274968 4.279074 37 H 1.084879 2.136431 3.387532 3.874154 3.402279 38 H 2.150326 1.084094 2.154881 3.406825 3.874874 39 H 3.873660 3.407026 2.153984 1.084170 2.150949 40 H 3.395926 3.874626 3.393387 2.146491 1.083828 41 H 8.342859 9.149403 8.787629 7.528415 6.534515 42 H 11.939498 12.954604 12.813716 11.631648 10.496631 43 H 11.007750 12.181034 12.312930 11.295717 10.024160 44 H 7.008992 8.169314 8.491315 7.734669 6.500706 45 H 5.356318 6.449233 6.739007 6.027027 4.843723 46 H 6.434036 7.419920 7.290229 6.133727 4.901917 47 H 6.783503 7.936590 8.078297 7.111135 5.798904 48 H 7.830350 8.931948 8.923794 7.812919 6.530315 26 27 28 29 30 26 C 0.000000 27 C 1.394106 0.000000 28 C 2.403923 1.386685 0.000000 29 C 2.823330 2.431895 1.385732 0.000000 30 C 2.443842 2.791826 2.383319 1.391268 0.000000 31 C 1.394762 2.381767 2.720025 2.392795 1.384527 32 H 5.554972 5.486212 6.280974 7.059626 7.113416 33 H 3.028634 3.490514 3.858706 3.858777 3.436198 34 H 3.200756 3.615098 5.001444 5.883150 5.640009 35 H 2.740037 4.020421 4.968556 5.018708 4.062587 36 H 7.289414 8.333079 9.610795 10.007885 9.162277 37 H 8.326226 9.172534 10.535685 11.146013 10.467121 38 H 10.066466 10.689664 12.075913 12.870127 12.364974 39 H 8.210694 8.299028 9.604010 10.713073 10.651324 40 H 5.945952 6.221968 7.574781 8.561568 8.368376 41 H 2.149737 1.082317 2.147912 3.406169 3.873989 42 H 3.906268 3.404583 2.143842 1.083277 2.166711 43 H 3.409418 3.874837 3.382203 2.167268 1.083663 44 H 2.735646 3.975147 4.900239 4.950625 4.019916 45 H 3.456640 4.471019 5.687355 6.109596 5.412606 46 H 3.348094 3.698804 4.808644 5.524858 5.296520 47 H 4.010602 4.736361 5.665485 5.999534 5.444148 48 H 2.669946 3.182078 3.946975 4.291225 3.921392 31 32 33 34 35 31 C 0.000000 32 H 6.409233 0.000000 33 H 2.987108 4.162761 0.000000 34 H 4.436306 4.888432 4.870417 0.000000 35 H 2.792537 7.124492 4.743663 3.535899 0.000000 36 H 7.801221 8.824178 8.536280 5.316693 5.199396 37 H 9.085190 8.449086 9.246071 5.701903 6.800544 38 H 11.008305 9.199597 10.888893 7.080249 8.937362 39 H 9.482149 7.400605 9.493196 5.050767 8.091780 40 H 7.154380 6.465431 7.559198 2.806884 5.629377 41 H 3.371422 5.130322 4.063485 3.180392 4.515064 42 H 3.388351 7.822148 4.620146 6.935537 6.026296 43 H 2.133781 7.910667 3.967420 6.557940 4.529806 44 H 2.788542 5.163015 2.711806 3.618484 2.590694 45 H 4.095158 4.591625 3.806083 2.510822 3.090436 46 H 4.291214 7.294517 6.157174 2.656479 3.062297 47 H 4.447374 8.530735 6.766187 3.931337 2.518712 48 H 3.118384 7.776022 5.645122 3.751778 2.484394 36 37 38 39 40 36 H 0.000000 37 H 2.310098 0.000000 38 H 4.711931 2.466536 0.000000 39 H 6.289079 4.958246 4.298492 0.000000 40 H 4.747206 4.295869 4.958681 2.481610 0.000000 41 H 8.267312 8.877366 10.190060 7.482592 5.563867 42 H 11.070147 12.229141 13.944509 11.699950 9.587788 43 H 9.646507 11.084107 13.086593 11.597071 9.272397 44 H 5.969305 7.005454 8.971450 8.264205 6.072896 45 H 4.829560 5.461961 7.270303 6.601112 4.535505 46 H 5.806480 6.869073 8.448053 6.362227 4.015418 47 H 5.384826 6.972492 8.871435 7.528114 5.131343 48 H 6.708792 8.108420 9.924178 8.080204 5.687012 41 42 43 44 45 41 H 0.000000 42 H 4.286439 0.000000 43 H 4.957100 2.531457 0.000000 44 H 4.467822 5.947439 4.492651 0.000000 45 H 4.550987 7.164612 6.059926 1.779231 0.000000 46 H 3.527956 6.489237 6.133135 4.754684 4.370077 47 H 4.901702 6.921760 6.028836 4.926024 4.844582 48 H 3.521582 5.195130 4.632880 4.445884 4.748551 46 47 48 46 H 0.000000 47 H 1.777101 0.000000 48 H 1.775234 1.773573 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2366004 0.0723021 0.0649755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9817272975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.001470 0.000736 -0.000578 Rot= 1.000000 -0.000019 -0.000006 0.000040 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 450. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3012. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2365 54. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338736 A.U. after 8 cycles NFock= 8 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 -0.000006690 -0.000001565 -0.000012658 2 9 0.000026715 -0.000022377 -0.000015453 3 9 0.000059291 -0.000013643 -0.000032065 4 8 0.000030313 -0.000031931 0.000003978 5 7 0.000044738 0.000108442 -0.000032051 6 7 -0.000007068 -0.000039815 0.000061101 7 7 0.000048269 0.000061038 -0.000040553 8 7 0.000018341 -0.000021577 0.000004874 9 7 0.000043604 0.000016648 0.000014373 10 6 -0.000090734 -0.000031902 -0.000014322 11 6 0.000000152 -0.000054968 0.000009974 12 6 -0.000037512 -0.000077004 -0.000002051 13 6 -0.000021145 0.000095104 -0.000042368 14 6 -0.000057483 -0.000045581 -0.000026693 15 6 0.000049241 0.000010925 0.000008236 16 6 -0.000012553 0.000031298 0.000000999 17 6 0.000004036 0.000013494 -0.000022198 18 6 0.000007846 -0.000009206 -0.000000225 19 6 -0.000060252 -0.000038772 -0.000005943 20 6 0.000007579 -0.000009963 0.000007930 21 6 -0.000018076 0.000010356 -0.000028917 22 6 0.000047842 -0.000026849 0.000034619 23 6 -0.000013555 0.000041584 -0.000018218 24 6 0.000043467 -0.000020008 0.000020607 25 6 -0.000025024 0.000011428 -0.000003951 26 6 -0.000013500 0.000001029 0.000037159 27 6 0.000012021 0.000015920 -0.000022782 28 6 -0.000059746 0.000016861 0.000073496 29 6 -0.000006284 -0.000007241 -0.000004447 30 6 0.000001271 0.000004939 -0.000018947 31 6 -0.000018092 0.000006878 0.000052370 32 1 -0.000009330 0.000005451 -0.000002179 33 1 -0.000005828 0.000009145 0.000018873 34 1 0.000015699 -0.000004509 0.000019232 35 1 -0.000008213 -0.000020394 0.000002185 36 1 0.000003721 -0.000002377 -0.000006086 37 1 0.000003613 -0.000009616 -0.000004821 38 1 -0.000000270 0.000000546 -0.000010320 39 1 -0.000008485 0.000007517 0.000002474 40 1 -0.000004289 0.000003144 0.000002621 41 1 0.000008299 -0.000004628 -0.000007752 42 1 -0.000003892 0.000005921 -0.000000251 43 1 0.000007309 -0.000000163 -0.000004495 44 1 0.000011988 0.000005461 0.000009689 45 1 0.000010254 0.000009226 -0.000005408 46 1 -0.000011984 -0.000009895 -0.000007837 47 1 -0.000006864 0.000003667 -0.000000931 48 1 0.000001263 0.000007963 0.000009135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108442 RMS 0.000028468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068642 RMS 0.000015395 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= -4.05D-07 DEPred=-4.66D-07 R= 8.69D-01 Trust test= 8.69D-01 RLast= 7.86D-03 DXMaxT set to 3.82D-01 ITU= 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00303 0.00307 0.00746 0.00990 Eigenvalues --- 0.01077 0.01106 0.01246 0.01546 0.01616 Eigenvalues --- 0.01730 0.01794 0.01846 0.02085 0.02096 Eigenvalues --- 0.02109 0.02152 0.02157 0.02186 0.02186 Eigenvalues --- 0.02198 0.02205 0.02209 0.02216 0.02221 Eigenvalues --- 0.02233 0.02243 0.02255 0.02265 0.02268 Eigenvalues --- 0.02360 0.02430 0.02463 0.02529 0.02562 Eigenvalues --- 0.03148 0.04208 0.04484 0.04824 0.05113 Eigenvalues --- 0.05510 0.05596 0.05675 0.05770 0.05867 Eigenvalues --- 0.07000 0.08016 0.08176 0.09454 0.12703 Eigenvalues --- 0.15646 0.15803 0.15977 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16021 0.16121 0.16367 0.17126 Eigenvalues --- 0.18790 0.18986 0.20716 0.22023 0.22263 Eigenvalues --- 0.22527 0.22882 0.23428 0.23557 0.23788 Eigenvalues --- 0.24228 0.24617 0.24642 0.24777 0.24979 Eigenvalues --- 0.24996 0.25008 0.25234 0.25487 0.25967 Eigenvalues --- 0.26621 0.28401 0.29019 0.29429 0.30614 Eigenvalues --- 0.30977 0.33021 0.34408 0.34469 0.34541 Eigenvalues --- 0.34621 0.34691 0.34880 0.35047 0.35371 Eigenvalues --- 0.35415 0.35492 0.35530 0.35548 0.35595 Eigenvalues --- 0.35653 0.35739 0.35800 0.36059 0.37197 Eigenvalues --- 0.37680 0.39622 0.39897 0.41908 0.42540 Eigenvalues --- 0.43212 0.43313 0.44934 0.45794 0.46548 Eigenvalues --- 0.46722 0.46904 0.46987 0.47193 0.47530 Eigenvalues --- 0.47752 0.48110 0.50025 0.50873 0.52711 Eigenvalues --- 0.53212 0.53779 0.54322 0.56525 0.59995 Eigenvalues --- 0.64469 0.67184 1.29495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.00720716D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03809 0.32526 -0.01599 -0.31361 -0.16346 RFO-DIIS coefs: 0.01435 0.04851 0.02826 0.02889 0.00970 Iteration 1 RMS(Cart)= 0.00152197 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28068 -0.00001 0.00010 -0.00011 -0.00001 3.28067 R2 3.24613 -0.00000 -0.00007 0.00004 -0.00002 3.24611 R3 2.56011 -0.00004 -0.00002 -0.00002 -0.00004 2.56006 R4 2.53501 0.00007 -0.00004 0.00008 0.00004 2.53505 R5 2.65180 0.00006 -0.00008 0.00012 0.00004 2.65184 R6 1.83884 0.00002 -0.00008 0.00007 -0.00001 1.83883 R7 2.54706 -0.00002 0.00014 -0.00017 -0.00003 2.54703 R8 2.54495 -0.00002 -0.00001 0.00003 0.00002 2.54497 R9 2.73543 0.00003 0.00019 -0.00012 0.00007 2.73550 R10 2.49313 -0.00001 0.00000 -0.00002 -0.00002 2.49311 R11 2.56914 0.00002 0.00004 0.00002 0.00006 2.56920 R12 2.49166 0.00000 0.00016 -0.00016 -0.00000 2.49166 R13 2.45795 0.00003 0.00001 0.00003 0.00004 2.45799 R14 2.60998 -0.00000 0.00009 -0.00007 0.00002 2.61000 R15 2.18741 0.00003 0.00003 -0.00000 0.00003 2.18744 R16 2.04176 -0.00001 0.00005 -0.00006 -0.00001 2.04175 R17 2.04393 -0.00001 -0.00000 -0.00001 -0.00002 2.04391 R18 2.92968 -0.00002 0.00032 -0.00027 0.00005 2.92973 R19 2.06281 -0.00001 -0.00008 0.00003 -0.00005 2.06276 R20 2.06295 -0.00001 -0.00005 0.00002 -0.00003 2.06292 R21 2.94825 0.00004 0.00019 -0.00001 0.00019 2.94843 R22 2.88022 -0.00005 0.00019 -0.00022 -0.00004 2.88018 R23 2.90000 -0.00002 -0.00001 -0.00005 -0.00006 2.89995 R24 2.84686 -0.00002 0.00011 -0.00015 -0.00004 2.84682 R25 2.06610 -0.00000 -0.00010 0.00005 -0.00005 2.06605 R26 2.06317 -0.00001 0.00000 -0.00002 -0.00001 2.06316 R27 2.06399 0.00001 -0.00008 0.00005 -0.00003 2.06396 R28 2.06422 -0.00001 0.00005 -0.00005 0.00000 2.06422 R29 2.58295 0.00001 0.00001 0.00001 0.00002 2.58297 R30 2.04035 -0.00001 0.00005 -0.00004 0.00001 2.04036 R31 2.78613 0.00002 -0.00002 0.00005 0.00003 2.78617 R32 2.71861 0.00000 -0.00014 0.00008 -0.00006 2.71855 R33 2.64662 -0.00001 0.00017 -0.00011 0.00006 2.64668 R34 2.64538 -0.00001 0.00022 -0.00015 0.00007 2.64544 R35 2.61879 0.00003 -0.00010 0.00010 0.00001 2.61880 R36 2.05012 -0.00001 -0.00002 -0.00001 -0.00002 2.05010 R37 2.64490 -0.00003 0.00021 -0.00016 0.00005 2.64495 R38 2.04864 -0.00001 0.00003 -0.00003 -0.00001 2.04864 R39 2.64305 -0.00001 0.00013 -0.00009 0.00004 2.64308 R40 2.62102 0.00003 -0.00010 0.00010 -0.00000 2.62102 R41 2.04878 -0.00001 0.00005 -0.00005 -0.00000 2.04878 R42 2.04814 -0.00000 -0.00000 -0.00001 -0.00001 2.04813 R43 2.63448 0.00001 0.00004 -0.00002 0.00002 2.63450 R44 2.63572 -0.00002 0.00001 -0.00003 -0.00003 2.63569 R45 2.62046 -0.00003 0.00007 -0.00008 -0.00001 2.62045 R46 2.04528 0.00001 0.00000 0.00001 0.00002 2.04530 R47 2.61865 0.00000 0.00007 -0.00004 0.00004 2.61869 R48 2.62912 -0.00001 -0.00005 0.00002 -0.00003 2.62908 R49 2.04710 0.00000 0.00003 -0.00001 0.00002 2.04711 R50 2.61638 0.00002 0.00001 0.00002 0.00003 2.61641 R51 2.04783 -0.00000 -0.00000 -0.00001 -0.00001 2.04782 A1 1.56165 -0.00001 0.00015 -0.00016 -0.00001 1.56164 A2 1.87339 0.00003 -0.00028 0.00039 0.00011 1.87349 A3 1.91382 0.00004 -0.00029 0.00035 0.00007 1.91389 A4 2.10711 -0.00006 0.00010 -0.00028 -0.00017 2.10694 A5 2.25986 0.00002 0.00019 -0.00010 0.00010 2.25996 A6 1.78928 -0.00005 0.00059 -0.00068 -0.00009 1.78919 A7 1.78674 -0.00006 0.00046 -0.00054 -0.00008 1.78666 A8 1.95550 -0.00001 -0.00010 0.00003 -0.00007 1.95543 A9 2.00798 0.00006 -0.00065 0.00075 0.00010 2.00808 A10 2.12367 -0.00003 0.00032 -0.00037 -0.00005 2.12361 A11 2.15152 -0.00003 0.00033 -0.00038 -0.00004 2.15147 A12 1.92691 0.00001 -0.00011 0.00011 0.00000 1.92691 A13 2.14276 -0.00001 -0.00013 0.00006 -0.00007 2.14269 A14 2.21350 -0.00000 0.00024 -0.00017 0.00007 2.21357 A15 1.94507 -0.00003 0.00008 -0.00020 -0.00013 1.94494 A16 1.90625 0.00000 0.00033 -0.00026 0.00008 1.90633 A17 1.85697 0.00000 0.00003 -0.00004 -0.00001 1.85696 A18 1.93001 0.00002 0.00009 0.00006 0.00014 1.93016 A19 1.91856 0.00002 -0.00022 0.00021 -0.00001 1.91855 A20 1.90526 -0.00000 -0.00032 0.00024 -0.00008 1.90518 A21 1.91522 -0.00000 0.00003 -0.00008 -0.00005 1.91518 A22 1.93123 -0.00001 -0.00010 0.00006 -0.00003 1.93120 A23 1.86513 0.00001 0.00006 -0.00000 0.00005 1.86519 A24 1.92120 0.00002 0.00000 0.00007 0.00007 1.92127 A25 1.90496 -0.00002 0.00009 -0.00014 -0.00005 1.90491 A26 1.92518 0.00000 -0.00009 0.00009 0.00000 1.92518 A27 1.93673 0.00000 -0.00015 0.00009 -0.00005 1.93667 A28 1.92862 -0.00003 -0.00009 -0.00018 -0.00027 1.92836 A29 1.88695 0.00001 0.00005 0.00009 0.00014 1.88709 A30 1.91078 0.00002 0.00037 -0.00014 0.00022 1.91100 A31 1.91083 -0.00001 -0.00014 0.00010 -0.00004 1.91079 A32 1.88912 -0.00000 -0.00005 0.00004 -0.00001 1.88911 A33 1.91522 0.00003 -0.00004 0.00017 0.00013 1.91535 A34 1.92626 -0.00001 -0.00009 -0.00003 -0.00012 1.92614 A35 1.92833 -0.00002 0.00006 -0.00012 -0.00007 1.92826 A36 1.90095 -0.00000 0.00001 -0.00001 -0.00000 1.90094 A37 1.89786 0.00000 0.00007 -0.00001 0.00006 1.89792 A38 1.89470 0.00001 -0.00001 -0.00000 -0.00001 1.89469 A39 1.98739 0.00001 -0.00007 0.00012 0.00005 1.98744 A40 2.13276 -0.00001 0.00012 -0.00004 0.00009 2.13285 A41 2.16285 -0.00000 -0.00004 -0.00009 -0.00013 2.16272 A42 1.92609 0.00002 -0.00020 0.00020 0.00000 1.92610 A43 2.11147 -0.00001 0.00011 -0.00011 0.00000 2.11147 A44 2.24533 -0.00001 0.00009 -0.00010 -0.00001 2.24532 A45 1.99407 -0.00002 0.00021 -0.00018 0.00003 1.99410 A46 2.08463 0.00001 -0.00011 0.00009 -0.00001 2.08461 A47 2.20439 0.00001 -0.00011 0.00009 -0.00001 2.20438 A48 2.11146 0.00001 -0.00004 0.00006 0.00002 2.11148 A49 2.09057 -0.00000 -0.00010 0.00005 -0.00005 2.09052 A50 2.08115 -0.00001 0.00014 -0.00011 0.00003 2.08118 A51 2.10559 0.00000 -0.00009 0.00007 -0.00002 2.10557 A52 2.09699 -0.00000 0.00014 -0.00009 0.00004 2.09703 A53 2.08043 -0.00000 -0.00004 0.00002 -0.00002 2.08041 A54 2.08744 -0.00001 -0.00008 0.00004 -0.00004 2.08739 A55 2.10436 0.00000 -0.00008 0.00005 -0.00003 2.10433 A56 2.09135 0.00000 0.00017 -0.00010 0.00007 2.09142 A57 2.09059 -0.00001 -0.00009 0.00004 -0.00005 2.09054 A58 2.09320 -0.00000 -0.00011 0.00006 -0.00005 2.09315 A59 2.09940 0.00001 0.00020 -0.00011 0.00010 2.09949 A60 2.08844 -0.00001 -0.00013 0.00006 -0.00007 2.08837 A61 2.09122 0.00001 0.00017 -0.00009 0.00008 2.09131 A62 2.10352 0.00000 -0.00004 0.00003 -0.00001 2.10351 A63 2.10429 0.00001 -0.00003 0.00004 0.00001 2.10431 A64 2.08226 -0.00001 0.00010 -0.00011 -0.00001 2.08225 A65 2.09661 0.00000 -0.00007 0.00007 0.00000 2.09661 A66 2.10523 0.00002 0.00011 -0.00004 0.00007 2.10530 A67 2.13007 -0.00002 -0.00002 -0.00003 -0.00005 2.13002 A68 2.04735 0.00001 -0.00008 0.00006 -0.00001 2.04734 A69 2.08820 -0.00000 0.00006 -0.00005 0.00001 2.08822 A70 2.09346 0.00001 -0.00007 0.00008 0.00001 2.09347 A71 2.10148 -0.00001 0.00001 -0.00003 -0.00002 2.10146 A72 2.06997 -0.00001 0.00003 -0.00004 -0.00001 2.06996 A73 2.07332 0.00000 0.00005 -0.00002 0.00003 2.07336 A74 2.13989 0.00001 -0.00008 0.00006 -0.00003 2.13986 A75 2.06364 -0.00000 0.00006 -0.00003 0.00003 2.06367 A76 2.09485 0.00001 -0.00005 0.00004 -0.00001 2.09484 A77 2.12469 -0.00000 -0.00000 -0.00001 -0.00002 2.12468 A78 2.07848 -0.00000 -0.00004 0.00001 -0.00003 2.07846 A79 2.12509 -0.00001 0.00001 -0.00003 -0.00001 2.12508 A80 2.07961 0.00001 0.00002 0.00002 0.00004 2.07965 A81 2.07967 -0.00001 -0.00005 0.00001 -0.00004 2.07963 A82 2.05465 0.00001 -0.00004 0.00006 0.00002 2.05467 A83 2.14879 -0.00000 0.00008 -0.00006 0.00002 2.14882 A84 3.14003 0.00003 0.00008 0.00028 0.00036 3.14039 A85 3.14424 -0.00006 -0.00037 -0.00087 -0.00125 3.14299 D1 -0.00090 0.00001 -0.00008 0.00032 0.00024 -0.00066 D2 3.12072 0.00000 0.00062 0.00002 0.00064 3.12136 D3 0.00751 -0.00001 0.00014 -0.00040 -0.00026 0.00725 D4 -3.11015 -0.00000 0.00015 -0.00020 -0.00005 -3.11020 D5 1.18380 0.00000 0.00012 0.00018 0.00030 1.18410 D6 -0.93964 -0.00001 0.00015 0.00011 0.00026 -0.93937 D7 -3.03607 -0.00001 0.00028 -0.00003 0.00025 -3.03582 D8 0.00753 -0.00000 -0.00005 -0.00002 -0.00007 0.00746 D9 3.08163 -0.00001 0.00014 -0.00033 -0.00018 3.08145 D10 -0.00939 0.00000 0.00006 -0.00001 0.00005 -0.00935 D11 3.13774 0.00001 0.00019 -0.00001 0.00018 3.13792 D12 -3.07581 0.00001 -0.00015 0.00033 0.00018 -3.07563 D13 0.07132 0.00002 -0.00002 0.00034 0.00032 0.07164 D14 -1.58437 -0.00000 -0.00015 -0.00011 -0.00026 -1.58463 D15 2.56123 -0.00000 -0.00054 0.00013 -0.00041 2.56083 D16 0.50684 0.00000 -0.00035 0.00001 -0.00035 0.50650 D17 1.47485 -0.00001 0.00006 -0.00046 -0.00040 1.47445 D18 -0.66273 -0.00001 -0.00032 -0.00022 -0.00055 -0.66328 D19 -2.71712 -0.00001 -0.00014 -0.00035 -0.00049 -2.71761 D20 -0.00351 0.00000 0.00003 0.00005 0.00008 -0.00344 D21 3.13147 0.00000 -0.00001 0.00006 0.00005 3.13151 D22 -0.00187 -0.00000 0.00000 -0.00006 -0.00005 -0.00192 D23 -3.13673 0.00000 0.00004 -0.00006 -0.00002 -3.13675 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0.00090 3.09173 D61 -1.09732 0.00001 0.00053 0.00038 0.00091 -1.09642 D62 0.99834 -0.00000 0.00050 0.00027 0.00077 0.99911 D63 2.35624 -0.00001 -0.00244 0.00016 -0.00228 2.35396 D64 -0.80736 -0.00001 -0.00168 -0.00017 -0.00184 -0.80920 D65 -1.78871 -0.00001 -0.00243 0.00006 -0.00238 -1.79109 D66 1.33087 -0.00001 -0.00167 -0.00027 -0.00194 1.32894 D67 0.29307 -0.00001 -0.00242 0.00012 -0.00230 0.29078 D68 -2.87053 -0.00001 -0.00165 -0.00020 -0.00186 -2.87239 D69 -0.01258 0.00000 -0.00017 0.00042 0.00024 -0.01234 D70 -3.13884 0.00000 0.00004 0.00012 0.00016 -3.13868 D71 3.10274 0.00000 -0.00018 0.00020 0.00001 3.10275 D72 -0.02352 -0.00000 0.00003 -0.00010 -0.00007 -0.02359 D73 2.85395 -0.00000 0.00033 -0.00011 0.00022 2.85416 D74 -0.28984 0.00000 0.00028 -0.00001 0.00027 -0.28958 D75 -0.30370 0.00000 0.00011 0.00019 0.00031 -0.30339 D76 2.83569 0.00000 0.00006 0.00030 0.00036 2.83605 D77 3.12674 0.00000 -0.00009 0.00015 0.00006 3.12680 D78 -0.03509 0.00000 0.00009 0.00005 0.00014 -0.03495 D79 -0.01267 0.00000 -0.00003 0.00005 0.00001 -0.01266 D80 3.10869 0.00000 0.00014 -0.00006 0.00009 3.10878 D81 -3.13017 -0.00000 0.00004 -0.00011 -0.00007 -3.13024 D82 0.00441 -0.00000 -0.00003 -0.00003 -0.00006 0.00435 D83 0.00926 -0.00000 -0.00001 -0.00001 -0.00002 0.00924 D84 -3.13934 -0.00000 -0.00008 0.00007 -0.00001 -3.13935 D85 0.00702 -0.00000 0.00004 -0.00004 0.00000 0.00703 D86 3.13880 -0.00000 0.00013 -0.00010 0.00003 3.13883 D87 -3.11452 -0.00000 -0.00014 0.00007 -0.00007 -3.11459 D88 0.01725 -0.00000 -0.00005 0.00000 -0.00005 0.01720 D89 3.14012 0.00000 0.00008 -0.00006 0.00002 3.14014 D90 0.00211 0.00000 -0.00001 -0.00001 -0.00001 0.00210 D91 0.00827 0.00000 -0.00000 0.00000 -0.00000 0.00827 D92 -3.12974 0.00000 -0.00009 0.00006 -0.00003 -3.12977 D93 3.13972 -0.00000 -0.00013 0.00010 -0.00003 3.13969 D94 0.00097 -0.00000 -0.00001 0.00000 -0.00001 0.00095 D95 -0.00546 -0.00000 -0.00004 0.00004 0.00000 -0.00546 D96 3.13897 -0.00000 0.00007 -0.00005 0.00002 3.13899 D97 -0.00030 0.00000 0.00005 -0.00003 0.00002 -0.00028 D98 -3.13482 -0.00000 0.00012 -0.00011 0.00001 -3.13482 D99 3.13844 0.00000 -0.00007 0.00006 -0.00000 3.13844 D100 0.00391 -0.00000 0.00000 -0.00001 -0.00001 0.00390 D101 -3.10798 -0.00000 -0.00004 -0.00003 -0.00007 -3.10804 D102 0.02435 0.00000 -0.00001 0.00006 0.00006 0.02441 D103 -0.00051 -0.00000 0.00038 -0.00033 0.00006 -0.00045 D104 3.13182 0.00000 0.00041 -0.00023 0.00018 3.13200 D105 -0.02287 -0.00000 0.00034 -0.00033 0.00000 -0.02287 D106 3.10562 0.00000 -0.00011 0.00017 0.00006 3.10569 D107 -3.12982 -0.00000 -0.00009 -0.00003 -0.00012 -3.12994 D108 -0.00132 0.00000 -0.00054 0.00047 -0.00007 -0.00139 D109 3.14143 0.00000 -0.00016 0.00017 0.00000 3.14143 D110 0.00206 -0.00000 0.00002 -0.00006 -0.00004 0.00201 D111 0.00915 -0.00000 -0.00019 0.00007 -0.00012 0.00902 D112 -3.13023 -0.00000 -0.00001 -0.00016 -0.00017 -3.13040 D113 -3.14110 0.00000 -0.00011 0.00009 -0.00002 -3.14111 D114 -0.00086 -0.00000 0.00009 -0.00012 -0.00003 -0.00090 D115 -0.00173 0.00000 -0.00029 0.00032 0.00003 -0.00170 D116 3.13850 0.00000 -0.00009 0.00011 0.00001 3.13852 D117 -0.00011 -0.00000 0.00014 -0.00018 -0.00003 -0.00014 D118 3.14053 -0.00000 0.00013 -0.00015 -0.00002 3.14051 D119 -3.14031 0.00000 -0.00006 0.00004 -0.00002 -3.14033 D120 0.00033 0.00000 -0.00007 0.00007 -0.00000 0.00032 D121 3.13032 0.00001 -0.00017 0.00028 0.00011 3.13043 D122 0.00164 -0.00000 0.00028 -0.00022 0.00006 0.00170 D123 -0.01035 0.00001 -0.00015 0.00025 0.00010 -0.01025 D124 -3.13902 -0.00000 0.00029 -0.00025 0.00004 -3.13898 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.008191 0.000006 NO RMS Displacement 0.001522 0.000004 NO Predicted change in Energy=-2.333405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963847 7.933068 6.652100 2 9 0 -2.031117 10.793445 2.893288 3 9 0 2.331392 9.566650 -0.072642 4 8 0 1.107657 8.410090 4.417828 5 7 0 1.140330 11.153738 5.063497 6 7 0 2.171188 10.877866 5.886828 7 7 0 2.734992 12.513790 4.432870 8 7 0 -0.479141 7.356036 6.488704 9 7 0 3.707231 4.241131 12.056073 10 6 0 3.100434 11.717859 5.472755 11 6 0 1.496704 12.124699 4.200979 12 6 0 -0.085719 10.387148 5.131212 13 6 0 -0.046438 9.169663 4.172172 14 6 0 -1.327922 8.299361 4.358533 15 6 0 -1.295230 7.070306 3.440216 16 6 0 -1.458294 7.852921 5.791415 17 6 0 -2.195694 7.248834 8.027777 18 6 0 -0.874786 7.013458 7.766862 19 6 0 2.935982 4.713196 11.333416 20 6 0 0.108650 6.431067 8.698237 21 6 0 -0.141120 6.387063 10.075645 22 6 0 0.780511 5.822270 10.942865 23 6 0 1.975717 5.298781 10.436456 24 6 0 2.241387 5.346657 9.064096 25 6 0 1.310584 5.910476 8.204188 26 6 0 0.049891 9.668289 2.735143 27 6 0 1.164573 9.369533 1.952970 28 6 0 1.249463 9.867021 0.661389 29 6 0 0.262974 10.663035 0.101468 30 6 0 -0.853792 10.967838 0.873161 31 6 0 -0.938085 10.468614 2.161815 32 1 0 4.073562 11.762740 5.940062 33 1 0 0.828092 12.507875 3.442051 34 1 0 1.008470 8.008319 5.298508 35 1 0 -2.196503 8.915820 4.111830 36 1 0 -2.752632 7.040188 8.928924 37 1 0 -1.053960 6.813588 10.477813 38 1 0 0.587144 5.791118 12.009116 39 1 0 3.170713 4.941067 8.680337 40 1 0 1.505805 5.945912 7.138682 41 1 0 1.961221 8.759263 2.358371 42 1 0 0.373672 11.031580 -0.911167 43 1 0 -1.658479 11.585981 0.492775 44 1 0 -0.929589 11.036987 4.892247 45 1 0 -0.178378 10.044662 6.163599 46 1 0 -0.402079 6.477965 3.648525 47 1 0 -2.178397 6.449213 3.605037 48 1 0 -1.276499 7.376826 2.391936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814604 0.000000 3 F 8.713800 5.416018 0.000000 4 O 4.668691 4.225696 4.795777 0.000000 5 N 5.453499 3.859753 5.506124 2.818787 0.000000 6 N 5.968758 5.160211 6.104116 3.062512 1.347830 7 N 7.640993 5.295818 5.398903 4.414611 2.188693 8 N 2.556058 5.210703 7.472427 2.813803 4.367658 9 N 9.345405 12.641917 13.317650 9.081894 10.162146 10 C 7.245068 5.817302 5.997546 4.003169 2.080320 11 C 6.593503 3.990966 5.050163 3.741216 1.346739 12 C 4.076670 2.992984 5.796183 2.416986 1.447564 13 C 4.023741 2.865513 4.881611 1.403294 2.477788 14 C 2.840928 2.976891 5.884889 2.438816 3.838843 15 C 3.720865 3.834374 5.632433 2.919694 5.024083 16 C 1.736057 4.168207 7.189280 2.963323 4.263579 17 C 1.717767 6.241340 9.564704 5.029153 5.929948 18 C 2.540188 6.275120 8.846253 4.134815 5.339550 19 C 8.190865 11.527239 12.410467 8.052028 9.166069 20 C 3.985338 7.570098 9.576053 4.820420 6.048084 21 C 4.698785 8.635655 10.918371 6.137017 7.034553 22 C 6.073413 9.869828 11.737419 7.027086 7.944871 23 C 6.757227 10.156054 11.348232 6.830641 7.990437 24 C 6.292988 9.273653 10.064612 5.679592 7.137177 25 C 4.977008 7.950849 9.105798 4.541560 6.114304 26 C 5.237954 2.370987 3.619286 2.352310 2.969318 27 C 6.417874 3.622728 2.345938 2.645618 3.585994 28 C 7.575011 4.074536 1.341489 4.031574 4.587604 29 C 7.795889 3.615815 2.347494 4.941681 5.062833 30 C 6.859905 2.344658 3.606004 4.791035 4.644351 31 C 5.540340 1.354728 4.061504 3.675891 3.634414 32 H 8.043539 6.891260 6.634046 4.728007 3.121393 33 H 6.753672 3.378681 4.823254 4.221627 2.135478 34 H 4.197282 4.772954 5.746979 0.973065 3.156941 35 H 2.829769 2.244476 6.199614 3.356616 4.128971 36 H 2.454745 7.143978 10.642298 6.093312 6.856965 37 H 4.420066 8.620854 11.417182 6.629090 7.277817 38 H 6.774593 10.722727 12.777555 8.047211 8.792344 39 H 7.120298 9.736493 9.935548 5.870205 7.470024 40 H 4.915622 7.350630 8.111383 3.692390 5.617954 41 H 6.585971 4.512516 2.588189 2.256514 3.704737 42 H 8.828523 4.507061 2.584920 5.984072 6.024890 43 H 7.279083 2.555276 4.507379 5.757068 5.376957 44 H 4.107263 2.295324 6.119315 3.357981 2.080270 45 H 3.529350 3.832525 6.739298 2.715406 2.044324 46 H 4.207309 4.674133 5.555081 2.569871 5.122892 47 H 3.478987 4.404614 6.601661 3.912010 5.939159 48 H 4.615794 3.534698 4.887367 3.294856 5.219518 6 7 8 9 10 6 N 0.000000 7 N 2.260114 0.000000 8 N 4.448571 6.415569 0.000000 9 N 9.190498 11.291384 7.630461 0.000000 10 C 1.319296 1.359564 5.733324 9.980467 0.000000 11 C 2.202637 1.318531 5.646042 11.346347 2.086836 12 C 2.430101 3.600930 3.344429 10.005683 3.469728 13 C 3.282662 4.357465 2.973684 10.026782 4.252954 14 C 4.607401 5.854418 2.479500 10.053562 5.704205 15 C 5.700832 6.845405 3.168741 10.356729 6.712140 16 C 4.725732 6.415060 1.300711 8.886710 5.985089 17 C 6.068212 8.059453 2.307984 7.753577 7.385749 18 C 5.267460 7.375612 1.381153 6.861341 6.572418 19 C 8.261560 10.416678 6.489907 1.157542 9.134533 20 C 5.650850 7.879755 2.466395 5.387083 6.877839 21 C 6.562033 8.811908 3.730860 4.830831 7.753170 22 C 7.283992 9.538158 4.876342 3.507838 8.370311 23 C 7.201633 9.416788 5.083638 2.596136 8.191940 24 C 6.379203 8.547496 4.251061 3.510387 7.363959 25 C 5.548491 7.736635 2.869781 4.834010 6.662580 26 C 3.986991 4.264846 4.440226 11.389026 4.582692 27 C 4.331695 4.301450 5.227700 11.611990 4.653072 28 C 5.401537 4.841100 6.576528 12.943341 5.477311 29 C 6.095721 5.319511 7.230751 14.000583 6.165594 30 C 5.856232 5.285911 6.687286 13.824219 6.111849 31 C 4.869373 4.778277 5.349836 12.580018 5.369597 32 H 2.098776 2.151156 6.359807 9.701257 1.080448 33 H 3.230754 2.148958 6.126369 12.281281 3.148241 34 H 3.151561 4.901987 2.013709 8.193882 4.262319 35 H 5.106561 6.112945 3.321413 10.946131 6.145004 36 H 6.944503 8.960404 3.350104 7.703481 8.251308 37 H 6.927992 9.131801 4.066652 5.637142 8.146255 38 H 8.115825 10.354085 5.836170 3.484194 9.174251 39 H 6.636891 8.693501 4.894565 3.489034 7.497895 40 H 5.131671 7.208976 2.520105 5.650955 6.215587 41 H 4.120992 4.358754 4.998406 10.840087 4.444151 42 H 7.033308 6.027562 8.306323 15.012399 6.975720 43 H 6.653088 5.973923 7.431987 14.712155 6.889473 44 H 3.260265 3.977578 4.037447 10.908903 4.128154 45 H 2.508245 4.192819 2.724860 9.137843 3.745324 46 H 5.566941 6.847451 2.973813 9.621680 6.561395 47 H 6.613504 7.848935 3.467757 10.532628 7.688501 48 H 6.029768 6.829778 4.173694 11.316612 6.891557 11 12 13 14 15 11 C 0.000000 12 C 2.527544 0.000000 13 C 3.333820 1.550345 0.000000 14 C 4.757788 2.549305 1.560243 0.000000 15 C 5.824135 3.914566 2.550009 1.534585 0.000000 16 C 5.432273 2.956711 2.519741 1.506471 2.483387 17 C 7.214724 4.763518 4.813998 3.914075 4.678506 18 C 6.668153 4.353282 4.272842 3.670911 4.347398 19 C 10.386220 8.932622 8.946415 8.926950 9.260762 20 C 7.387115 5.330293 5.292374 4.938349 5.479625 21 C 8.373449 6.360124 6.527084 6.144164 6.769617 22 C 9.256704 7.440684 7.598102 7.344038 7.883909 23 C 9.257634 7.634567 7.636367 7.540468 7.923684 24 C 8.375339 6.803642 6.616678 6.603086 6.863428 25 C 7.394382 5.606553 5.359193 5.239994 5.552557 26 C 3.205603 2.505253 1.524126 2.531349 3.009319 27 C 3.571385 3.563705 2.536012 3.625539 3.680894 28 C 4.205584 4.693886 3.806740 4.771724 4.692437 29 C 4.523774 5.049358 4.347014 5.122549 5.146158 30 C 4.235271 4.365562 3.843010 4.415132 4.687792 31 C 3.581760 3.090386 2.554182 3.111785 3.648337 32 H 3.129796 4.454897 5.179177 6.608499 7.555931 33 H 1.081589 2.861083 3.527256 4.816630 5.837436 34 H 4.288068 2.623750 1.931368 2.535150 3.104859 35 H 4.893325 2.767554 2.165838 1.093305 2.160852 36 H 8.140183 5.721642 5.872379 4.950130 5.678982 37 H 8.608858 6.503381 6.806416 6.303028 7.046409 38 H 10.094977 8.299506 8.557668 8.275879 8.865986 39 H 8.629689 7.270518 6.968115 7.084761 7.206745 40 H 6.841607 5.127130 4.647818 4.614971 4.773752 41 H 3.864859 3.811643 2.736604 3.876935 3.824584 42 H 5.346975 6.093986 5.429877 6.174964 6.116491 43 H 4.898588 5.042407 4.687775 5.084803 5.404691 44 H 2.747338 1.091564 2.187547 2.817467 4.239888 45 H 3.314261 1.091653 2.179177 2.761484 4.184611 46 H 5.982991 4.192870 2.765127 2.163049 1.091778 47 H 6.787684 4.713369 3.502533 2.171200 1.092202 48 H 5.788402 4.240711 2.810082 2.172837 1.092336 16 17 18 19 20 16 C 0.000000 17 C 2.431048 0.000000 18 C 2.224314 1.366849 0.000000 19 C 7.738302 6.609902 5.703811 0.000000 20 C 3.595358 2.535401 1.474376 4.229545 0.000000 21 C 4.715752 3.026167 2.502222 3.721878 1.400562 22 C 5.972707 4.403477 3.774377 2.455327 2.420822 23 C 6.316049 5.196644 4.265233 1.438595 2.790952 24 C 5.538902 4.937602 3.764514 2.456328 2.420405 25 C 4.154666 3.757167 2.486697 3.723905 1.399909 26 C 3.861474 6.237659 5.763797 10.335026 6.785393 27 C 4.890113 7.258928 6.596318 10.621305 7.432913 28 C 6.140498 8.543283 7.946258 11.970732 8.814657 29 C 6.575333 8.973750 8.565756 12.988541 9.583204 30 C 5.852978 8.174363 7.947369 12.763223 9.096175 31 C 4.504050 6.808677 6.584730 11.500065 7.753854 32 H 6.775708 8.002341 7.097818 8.948655 7.194080 33 H 5.693476 7.604582 7.196693 11.290432 8.066764 34 H 2.520323 4.276960 3.260241 7.140956 3.854291 35 H 2.120309 4.255994 4.327260 9.805904 5.702882 36 H 3.489958 1.079713 2.208486 6.599758 2.934481 37 H 4.817264 2.737823 2.724207 4.589481 2.159832 38 H 6.862555 5.071507 4.650599 2.671240 3.405937 39 H 6.184858 5.877920 4.636302 2.673173 3.405386 40 H 3.773287 4.023579 2.683557 4.600085 2.149332 41 H 4.929537 7.190515 6.351578 9.893040 7.003315 42 H 7.640980 10.040693 9.644280 14.014892 10.657185 43 H 6.484705 8.710666 8.627542 13.633185 9.850152 44 H 3.350569 5.077862 4.945220 9.819452 6.064487 45 H 2.565237 3.919360 3.499091 8.052998 4.423217 46 H 2.756460 4.794699 4.179822 8.562395 5.075691 47 H 2.696144 4.494477 4.397564 9.428599 5.583154 48 H 3.437466 5.711743 5.402152 10.236698 6.525530 21 22 23 24 25 21 C 0.000000 22 C 1.385808 0.000000 23 C 2.407393 1.399646 0.000000 24 C 2.789627 2.426961 1.398659 0.000000 25 C 2.415975 2.790898 2.408235 1.386985 0.000000 26 C 8.042755 9.093534 9.061547 7.970872 6.754328 27 C 8.750875 9.672062 9.444497 8.240823 7.145916 28 C 10.132722 11.058421 10.814260 9.592866 8.517734 29 C 10.859624 11.884306 11.769481 10.606917 9.451897 30 C 10.304228 11.425705 11.471745 10.405249 9.165445 31 C 8.939962 10.082109 10.182687 9.164331 7.895784 32 H 7.985268 8.435722 8.148699 7.367671 6.856333 33 H 9.077900 10.047973 10.109885 9.213459 8.150853 34 H 5.174077 6.057189 5.888606 4.773278 3.596553 35 H 6.796050 8.068190 8.395909 7.547100 6.170829 36 H 2.926011 4.245278 5.259509 5.275087 4.279161 37 H 1.084868 2.136414 3.387520 3.874247 3.402359 38 H 2.150309 1.084091 2.154945 3.406935 3.874931 39 H 3.873762 3.407142 2.154050 1.084169 2.150942 40 H 3.395987 3.874680 3.393363 2.146486 1.083821 41 H 8.342871 9.149510 8.788095 7.529350 6.535479 42 H 11.939287 12.954554 12.814058 11.632393 10.497294 43 H 11.007385 12.180862 12.313126 11.296267 10.024598 44 H 7.007931 8.168702 8.491529 7.735584 6.501418 45 H 5.355700 6.448988 6.739497 6.028216 4.844843 46 H 6.433059 7.418615 7.288374 6.131572 4.899931 47 H 6.784035 7.936744 8.077651 7.109954 5.797880 48 H 7.829950 8.931199 8.922415 7.811199 6.528817 26 27 28 29 30 26 C 0.000000 27 C 1.394118 0.000000 28 C 2.403940 1.386680 0.000000 29 C 2.823325 2.431889 1.385753 0.000000 30 C 2.443859 2.791838 2.383344 1.391251 0.000000 31 C 1.394748 2.381757 2.720030 2.392775 1.384542 32 H 5.554111 5.485122 6.279624 7.058265 7.112254 33 H 3.027963 3.489953 3.857946 3.857757 3.435061 34 H 3.200814 3.615231 5.001572 5.883239 5.640076 35 H 2.740030 4.020368 4.968401 5.018445 4.062343 36 H 7.288619 8.332723 9.610405 10.007141 9.161186 37 H 8.325668 9.172115 10.535246 11.145451 10.466480 38 H 10.066165 10.689460 12.075702 12.869838 12.364636 39 H 8.211668 8.300203 9.605194 10.714142 10.652258 40 H 5.947010 6.223282 7.576024 8.562608 8.369241 41 H 2.149760 1.082326 2.147901 3.406171 3.874009 42 H 3.906273 3.404585 2.143860 1.083286 2.166693 43 H 3.409440 3.874846 3.382216 2.167240 1.083659 44 H 2.736022 3.975584 4.900740 4.951122 4.020395 45 H 3.456598 4.470874 5.687232 6.109550 5.412686 46 H 3.349136 3.700063 4.810018 5.526185 5.297702 47 H 4.010540 4.736353 5.665395 5.999298 5.443867 48 H 2.669814 3.181573 3.946689 4.291316 3.921827 31 32 33 34 35 31 C 0.000000 32 H 6.408316 0.000000 33 H 2.986130 4.162734 0.000000 34 H 4.436324 4.888973 4.870828 0.000000 35 H 2.792373 7.124682 4.743378 3.536044 0.000000 36 H 7.800029 8.822285 8.533637 5.316304 5.199199 37 H 9.084518 8.448477 9.244943 5.701421 6.800774 38 H 11.007935 9.200478 10.888869 7.079955 8.937538 39 H 9.482991 7.406718 9.496530 5.051742 8.091781 40 H 7.155183 6.470360 7.561992 2.808399 5.629322 41 H 3.371423 5.129460 4.063303 3.180575 4.515063 42 H 3.388341 7.820685 4.619140 6.935642 6.026005 43 H 2.133816 7.909517 3.966252 6.557999 4.529546 44 H 2.788975 5.162959 2.712198 3.618556 2.591037 45 H 4.095262 4.591377 3.806208 2.510714 3.091419 46 H 4.292189 7.294611 6.157578 2.655951 3.062311 47 H 4.447117 8.530703 6.765569 3.931256 2.518197 48 H 3.118756 7.774870 5.644441 3.750737 2.484542 36 37 38 39 40 36 H 0.000000 37 H 2.309956 0.000000 38 H 4.711886 2.466486 0.000000 39 H 6.289207 4.958338 4.298626 0.000000 40 H 4.747283 4.295934 4.958732 2.481599 0.000000 41 H 8.267273 8.877066 10.189939 7.483899 5.565404 42 H 11.069434 12.228591 13.944236 11.701056 9.588838 43 H 9.645207 11.083418 13.086228 11.597937 9.273141 44 H 5.965958 7.003650 8.970476 8.265733 6.074262 45 H 4.827077 5.460671 7.269713 6.602807 4.537291 46 H 5.807221 6.868535 8.446882 6.359719 4.013016 47 H 5.387279 6.973678 8.871858 7.526364 5.129650 48 H 6.710030 8.108525 9.923598 8.078032 5.685097 41 42 43 44 45 41 H 0.000000 42 H 4.286445 0.000000 43 H 4.957117 2.531413 0.000000 44 H 4.468259 5.947952 4.493109 0.000000 45 H 4.550812 7.164571 6.060083 1.779147 0.000000 46 H 3.529023 6.490607 6.134258 4.754976 4.370008 47 H 4.901729 6.921505 6.028505 4.925861 4.844953 48 H 3.520667 5.195265 4.633542 4.446200 4.748544 46 47 48 46 H 0.000000 47 H 1.777083 0.000000 48 H 1.775268 1.773555 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2366465 0.0722907 0.0649787 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0149887088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.001122 0.000698 -0.000572 Rot= 1.000000 -0.000018 -0.000010 0.000027 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2768 372. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338753 A.U. after 8 cycles NFock= 8 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 0.000008801 0.000017067 -0.000012538 2 9 0.000014236 -0.000006544 -0.000009430 3 9 0.000040271 -0.000006413 -0.000023964 4 8 0.000016241 -0.000014015 -0.000010912 5 7 -0.000013581 0.000084456 -0.000009754 6 7 0.000012805 -0.000017614 0.000023434 7 7 0.000039034 0.000026767 -0.000010602 8 7 -0.000009174 -0.000002965 0.000017671 9 7 -0.000009805 -0.000006329 -0.000003422 10 6 -0.000043331 -0.000006736 -0.000004773 11 6 -0.000013852 -0.000061994 0.000024308 12 6 -0.000009874 -0.000082815 -0.000024279 13 6 -0.000042679 0.000092453 -0.000031931 14 6 -0.000006203 -0.000033363 -0.000015408 15 6 0.000037236 0.000009909 0.000017224 16 6 -0.000013234 -0.000002562 -0.000007915 17 6 0.000004200 -0.000011267 -0.000023904 18 6 0.000017280 -0.000005747 0.000009925 19 6 0.000037950 0.000008740 0.000020668 20 6 0.000020069 -0.000010832 0.000011736 21 6 -0.000000428 0.000003035 -0.000055509 22 6 0.000055506 -0.000030109 -0.000001445 23 6 -0.000047858 0.000012541 -0.000010252 24 6 0.000014262 -0.000013089 0.000036128 25 6 -0.000048329 0.000024681 0.000010863 26 6 -0.000010607 -0.000019038 0.000018136 27 6 0.000014391 0.000005910 -0.000014054 28 6 -0.000062081 0.000017919 0.000067099 29 6 0.000020142 -0.000008411 -0.000018139 30 6 0.000001283 -0.000001851 -0.000003559 31 6 -0.000019040 0.000007217 0.000040076 32 1 -0.000003958 0.000008812 -0.000001039 33 1 -0.000001737 0.000011679 0.000007346 34 1 0.000008520 -0.000006171 0.000017034 35 1 -0.000006763 -0.000002760 -0.000002096 36 1 0.000004500 -0.000003881 -0.000009210 37 1 -0.000002277 -0.000002904 -0.000006102 38 1 0.000006452 -0.000003720 -0.000008571 39 1 -0.000007764 0.000005585 0.000009789 40 1 -0.000005959 0.000005810 -0.000001827 41 1 0.000007285 0.000002630 -0.000005122 42 1 -0.000003704 0.000003713 0.000004978 43 1 0.000003150 -0.000000705 -0.000003230 44 1 -0.000001544 0.000014749 -0.000010212 45 1 0.000015464 0.000005847 0.000005387 46 1 -0.000008065 -0.000003620 -0.000009368 47 1 -0.000011727 -0.000007990 -0.000000848 48 1 0.000004496 0.000003923 0.000007611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092453 RMS 0.000023181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052058 RMS 0.000011574 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= -1.71D-07 DEPred=-2.33D-07 R= 7.33D-01 Trust test= 7.33D-01 RLast= 6.63D-03 DXMaxT set to 3.82D-01 ITU= 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00294 0.00318 0.00717 0.00985 Eigenvalues --- 0.01070 0.01107 0.01242 0.01537 0.01634 Eigenvalues --- 0.01715 0.01793 0.01861 0.02091 0.02100 Eigenvalues --- 0.02150 0.02157 0.02184 0.02185 0.02190 Eigenvalues --- 0.02204 0.02209 0.02216 0.02217 0.02233 Eigenvalues --- 0.02242 0.02252 0.02262 0.02268 0.02272 Eigenvalues --- 0.02364 0.02454 0.02484 0.02532 0.02886 Eigenvalues --- 0.03317 0.04414 0.04761 0.05014 0.05322 Eigenvalues --- 0.05532 0.05605 0.05686 0.05734 0.05869 Eigenvalues --- 0.06997 0.08071 0.08183 0.09411 0.12719 Eigenvalues --- 0.15588 0.15693 0.15980 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16009 0.16022 0.16179 0.16336 0.17068 Eigenvalues --- 0.18745 0.18915 0.20609 0.22017 0.22380 Eigenvalues --- 0.22693 0.22868 0.23428 0.23552 0.23755 Eigenvalues --- 0.24363 0.24569 0.24676 0.24915 0.24978 Eigenvalues --- 0.24997 0.25008 0.25263 0.25908 0.26024 Eigenvalues --- 0.26528 0.28464 0.29002 0.29560 0.30629 Eigenvalues --- 0.31337 0.32993 0.34078 0.34466 0.34563 Eigenvalues --- 0.34597 0.34667 0.34789 0.35035 0.35307 Eigenvalues --- 0.35373 0.35492 0.35529 0.35546 0.35549 Eigenvalues --- 0.35624 0.35707 0.35785 0.36081 0.36399 Eigenvalues --- 0.37265 0.39778 0.40055 0.41923 0.42541 Eigenvalues --- 0.43154 0.43330 0.44813 0.45796 0.46694 Eigenvalues --- 0.46739 0.46907 0.46994 0.47224 0.47558 Eigenvalues --- 0.47719 0.48107 0.50033 0.51219 0.52701 Eigenvalues --- 0.53504 0.53770 0.54646 0.56647 0.60222 Eigenvalues --- 0.64533 0.67725 1.29728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.12871475D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37994 -0.05810 -0.18829 -0.19608 -0.13465 RFO-DIIS coefs: 0.20832 0.03389 -0.03280 -0.01097 -0.00126 Iteration 1 RMS(Cart)= 0.00079695 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28067 -0.00002 0.00001 -0.00005 -0.00004 3.28063 R2 3.24611 0.00001 -0.00002 0.00002 -0.00000 3.24611 R3 2.56006 -0.00002 -0.00003 -0.00001 -0.00005 2.56002 R4 2.53505 0.00005 0.00003 0.00004 0.00007 2.53512 R5 2.65184 0.00003 0.00005 0.00001 0.00007 2.65191 R6 1.83883 0.00002 -0.00001 0.00002 0.00001 1.83884 R7 2.54703 0.00001 -0.00009 0.00012 0.00002 2.54706 R8 2.54497 -0.00003 0.00006 -0.00010 -0.00004 2.54492 R9 2.73550 0.00001 0.00003 0.00003 0.00006 2.73556 R10 2.49311 -0.00001 -0.00003 0.00001 -0.00002 2.49309 R11 2.56920 -0.00000 0.00006 -0.00004 0.00002 2.56922 R12 2.49166 0.00002 -0.00009 0.00012 0.00004 2.49170 R13 2.45799 0.00001 0.00002 0.00001 0.00003 2.45801 R14 2.61000 -0.00001 -0.00001 0.00000 -0.00001 2.61000 R15 2.18744 -0.00001 0.00002 -0.00002 0.00001 2.18745 R16 2.04175 -0.00000 -0.00003 0.00003 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00002 0.00001 -0.00001 2.04390 R18 2.92973 -0.00003 -0.00001 -0.00006 -0.00007 2.92966 R19 2.06276 0.00001 -0.00004 0.00004 0.00000 2.06276 R20 2.06292 0.00000 -0.00001 -0.00000 -0.00001 2.06291 R21 2.94843 0.00000 0.00006 0.00003 0.00009 2.94852 R22 2.88018 -0.00005 -0.00002 -0.00012 -0.00014 2.88004 R23 2.89995 -0.00002 -0.00004 -0.00004 -0.00007 2.89987 R24 2.84682 -0.00001 -0.00011 0.00007 -0.00004 2.84678 R25 2.06605 0.00001 -0.00004 0.00003 -0.00001 2.06604 R26 2.06316 -0.00001 -0.00001 -0.00002 -0.00003 2.06313 R27 2.06396 0.00002 -0.00002 0.00004 0.00002 2.06399 R28 2.06422 -0.00001 -0.00001 -0.00001 -0.00001 2.06420 R29 2.58297 -0.00000 0.00003 -0.00003 0.00000 2.58297 R30 2.04036 -0.00001 -0.00000 -0.00001 -0.00001 2.04035 R31 2.78617 0.00001 0.00003 -0.00001 0.00003 2.78619 R32 2.71855 0.00003 -0.00004 0.00007 0.00003 2.71858 R33 2.64668 -0.00004 0.00004 -0.00008 -0.00004 2.64664 R34 2.64544 -0.00005 0.00004 -0.00009 -0.00005 2.64539 R35 2.61880 0.00004 0.00002 0.00004 0.00006 2.61886 R36 2.05010 -0.00000 -0.00002 0.00001 -0.00001 2.05009 R37 2.64495 -0.00005 0.00002 -0.00009 -0.00007 2.64488 R38 2.04864 -0.00001 -0.00001 -0.00001 -0.00002 2.04861 R39 2.64308 -0.00003 0.00002 -0.00005 -0.00003 2.64305 R40 2.62102 0.00003 0.00001 0.00004 0.00005 2.62107 R41 2.04878 -0.00001 -0.00001 -0.00002 -0.00003 2.04875 R42 2.04813 0.00000 -0.00001 0.00001 -0.00000 2.04812 R43 2.63450 0.00000 0.00001 0.00000 0.00002 2.63452 R44 2.63569 -0.00001 -0.00001 -0.00002 -0.00003 2.63567 R45 2.62045 -0.00003 -0.00002 -0.00004 -0.00006 2.62039 R46 2.04530 0.00000 0.00001 -0.00000 0.00001 2.04531 R47 2.61869 -0.00001 0.00003 -0.00003 -0.00000 2.61869 R48 2.62908 0.00000 -0.00003 0.00002 -0.00001 2.62907 R49 2.04711 -0.00000 0.00001 -0.00001 -0.00000 2.04711 R50 2.61641 0.00001 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-0.00170 0.00000 0.00007 0.00004 0.00011 -0.00159 D116 3.13852 0.00000 0.00002 0.00001 0.00003 3.13854 D117 -0.00014 -0.00000 -0.00007 0.00000 -0.00006 -0.00020 D118 3.14051 -0.00000 -0.00007 -0.00002 -0.00009 3.14042 D119 -3.14033 0.00000 -0.00001 0.00004 0.00003 -3.14030 D120 0.00032 0.00000 -0.00001 0.00001 0.00000 0.00032 D121 3.13043 -0.00000 0.00005 -0.00002 0.00003 3.13046 D122 0.00170 -0.00000 0.00002 -0.00008 -0.00006 0.00164 D123 -0.01025 0.00000 0.00005 0.00000 0.00005 -0.01019 D124 -3.13898 -0.00000 0.00002 -0.00006 -0.00004 -3.13901 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.003180 0.000006 NO RMS Displacement 0.000797 0.000004 NO Predicted change in Energy=-1.010872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963440 7.934293 6.652217 2 9 0 -2.031821 10.792793 2.893104 3 9 0 2.331411 9.567977 -0.072594 4 8 0 1.107640 8.410480 4.417592 5 7 0 1.139953 11.153556 5.063806 6 7 0 2.170220 10.877387 5.887798 7 7 0 2.735769 12.512439 4.433474 8 7 0 -0.479081 7.355791 6.488451 9 7 0 3.707116 4.240864 12.056013 10 6 0 3.100146 11.716693 5.473888 11 6 0 1.497364 12.123938 4.201101 12 6 0 -0.086302 10.387186 5.130928 13 6 0 -0.046692 9.169748 4.171900 14 6 0 -1.327870 8.298901 4.358200 15 6 0 -1.294410 7.069663 3.440219 16 6 0 -1.458170 7.852891 5.791198 17 6 0 -2.195352 7.249950 8.027875 18 6 0 -0.874602 7.013844 7.766814 19 6 0 2.936053 4.713225 11.333343 20 6 0 0.108744 6.431277 8.698196 21 6 0 -0.140795 6.387650 10.075636 22 6 0 0.780830 5.822772 10.942856 23 6 0 1.975764 5.298813 10.436388 24 6 0 2.241199 5.346248 9.063982 25 6 0 1.310405 5.910177 8.204095 26 6 0 0.049572 9.668428 2.734963 27 6 0 1.164467 9.370205 1.952873 28 6 0 1.249257 9.867850 0.661378 29 6 0 0.262479 10.663469 0.101405 30 6 0 -0.854447 10.967807 0.873040 31 6 0 -0.938639 10.468468 2.161676 32 1 0 4.073054 11.761219 5.941683 33 1 0 0.829328 12.507256 3.441746 34 1 0 1.008777 8.008893 5.298399 35 1 0 -2.196715 8.914858 4.111197 36 1 0 -2.752196 7.041871 8.929202 37 1 0 -1.053441 6.814535 10.477847 38 1 0 0.587651 5.791955 12.009140 39 1 0 3.170324 4.940289 8.680171 40 1 0 1.505418 5.945345 7.138545 41 1 0 1.961342 8.760194 2.358236 42 1 0 0.373102 11.032144 -0.911190 43 1 0 -1.659308 11.585694 0.492617 44 1 0 -0.929939 11.037196 4.891598 45 1 0 -0.179374 10.044778 6.163298 46 1 0 -0.401483 6.477273 3.649268 47 1 0 -2.177773 6.448678 3.604469 48 1 0 -1.274895 7.376048 2.391920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813509 0.000000 3 F 8.713637 5.416026 0.000000 4 O 4.668404 4.225600 4.795747 0.000000 5 N 5.452023 3.860343 5.506018 2.818352 0.000000 6 N 5.966625 5.160668 6.104654 3.062060 1.347844 7 N 7.639583 5.297153 5.397963 4.413289 2.188723 8 N 2.556076 5.210615 7.472613 2.813984 4.367368 9 N 9.345520 12.642075 13.318175 9.082315 10.162017 10 C 7.243072 5.818171 5.997616 4.002110 2.080299 11 C 6.592411 3.992236 5.049063 3.740124 1.346716 12 C 4.075405 2.992894 5.795954 2.416963 1.447595 13 C 4.023151 2.865367 4.881566 1.403330 2.477725 14 C 2.840871 2.976836 5.884966 2.438787 3.838892 15 C 3.721583 3.834684 5.632761 2.919399 5.023977 16 C 1.736035 4.167859 7.189333 2.963289 4.263067 17 C 1.717766 6.240541 9.564645 5.028989 5.928584 18 C 2.540235 6.274763 8.846380 4.134871 5.338717 19 C 8.190985 11.527295 12.410866 8.052353 9.165748 20 C 3.985399 7.569936 9.576319 4.820643 6.047487 21 C 4.698854 8.635394 10.918464 6.137091 7.033677 22 C 6.073521 9.869681 11.737589 7.027240 7.944146 23 C 6.757325 10.156066 11.348610 6.830960 7.990071 24 C 6.293080 9.273795 10.065195 5.680089 7.137155 25 C 4.977060 7.950914 9.106345 4.542051 6.114204 26 C 5.237399 2.370950 3.619289 2.352271 2.969520 27 C 6.417577 3.622713 2.345931 2.645589 3.585923 28 C 7.574669 4.074505 1.341528 4.031517 4.587631 29 C 7.795389 3.615815 2.347522 4.941632 5.063158 30 C 6.859223 2.344674 3.606028 4.790986 4.644852 31 C 5.539569 1.354703 4.061536 3.675831 3.634866 32 H 8.041298 6.892109 6.634391 4.726943 3.121378 33 H 6.753089 3.380320 4.821431 4.220582 2.135432 34 H 4.197250 4.772921 5.746970 0.973071 3.156129 35 H 2.829515 2.244456 6.199565 3.356641 4.129478 36 H 2.454731 7.143027 10.642209 6.093115 6.855368 37 H 4.420113 8.620445 11.417113 6.629027 7.276670 38 H 6.774695 10.722506 12.777611 8.047277 8.791443 39 H 7.120374 9.736748 9.936305 5.870815 7.470287 40 H 4.915600 7.350753 8.112105 3.693061 5.618147 41 H 6.585884 4.512526 2.588126 2.256559 3.704453 42 H 8.828042 4.507061 2.584958 5.984028 6.025229 43 H 7.278335 2.555346 4.507381 5.757031 5.377580 44 H 4.106448 2.295180 6.118677 3.357982 2.080300 45 H 3.527636 3.832134 6.739268 2.715663 2.044235 46 H 4.207640 4.674772 5.556385 2.570031 5.122945 47 H 3.480387 4.404393 6.601785 3.912004 5.939096 48 H 4.616595 3.535289 4.887109 3.293914 5.219199 6 7 8 9 10 6 N 0.000000 7 N 2.260154 0.000000 8 N 4.447608 6.414764 0.000000 9 N 9.189796 11.290064 7.630514 0.000000 10 C 1.319287 1.359575 5.732161 9.979018 0.000000 11 C 2.202628 1.318550 5.645665 11.345726 2.086802 12 C 2.430030 3.601004 3.344622 10.006203 3.469678 13 C 3.282535 4.357074 2.973854 10.027173 4.252610 14 C 4.607048 5.854291 2.479490 10.053610 5.703805 15 C 5.700269 6.844903 3.168336 10.356122 6.711394 16 C 4.724630 6.414353 1.300725 8.886777 5.983970 17 C 6.066008 8.057882 2.307946 7.753684 7.383559 18 C 5.265796 7.374312 1.381150 6.861398 6.570610 19 C 8.260590 10.415183 6.489936 1.157547 9.132836 20 C 5.649417 7.878428 2.466421 5.387125 6.876064 21 C 6.560222 8.810315 3.730902 4.830838 7.751031 22 C 7.282386 9.536534 4.876396 3.507806 8.368222 23 C 7.200553 9.415358 5.083662 2.596155 8.190227 24 C 6.378611 8.546373 4.251064 3.510418 7.362685 25 C 5.547764 7.735573 2.869755 4.834056 6.661293 26 C 3.987367 4.264855 4.440320 11.389383 4.582914 27 C 4.332063 4.300698 5.227866 11.612434 4.653000 28 C 5.402111 4.840689 6.576653 12.943791 5.477615 29 C 6.096521 5.320025 7.230837 14.001000 6.166458 30 C 5.857011 5.286986 6.687331 13.824561 6.112890 31 C 4.869929 4.779138 5.349854 12.580302 5.370344 32 H 2.098770 2.151129 6.358355 9.699210 1.080446 33 H 3.230733 2.148969 6.126332 12.280899 3.148206 34 H 3.150333 4.900257 2.014073 8.194169 4.260563 35 H 5.106658 6.113579 3.321490 10.946302 6.145237 36 H 6.942011 8.958596 3.350055 7.703590 8.248822 37 H 6.925843 9.130096 4.066709 5.637135 8.143896 38 H 8.113999 10.352296 5.836224 3.484126 9.171950 39 H 6.636768 8.692567 4.894532 3.489076 7.496988 40 H 5.131410 7.208182 2.519963 5.651037 6.214716 41 H 4.121158 4.357257 4.998669 10.840616 4.443540 42 H 7.034189 6.028176 8.306412 15.012844 6.976719 43 H 6.653943 5.975442 7.432028 14.712482 6.890763 44 H 3.260205 3.977893 4.038063 10.909686 4.128239 45 H 2.507933 4.192815 2.725106 9.138616 3.745108 46 H 5.566477 6.846937 2.973008 9.620575 6.560652 47 H 6.613025 7.848525 3.467818 10.532566 7.687857 48 H 6.029042 6.829046 4.173164 11.315675 6.890625 11 12 13 14 15 11 C 0.000000 12 C 2.527625 0.000000 13 C 3.333497 1.550309 0.000000 14 C 4.757892 2.549418 1.560288 0.000000 15 C 5.823971 3.914585 2.550002 1.534547 0.000000 16 C 5.431891 2.956456 2.519625 1.506449 2.483419 17 C 7.213606 4.762630 4.813617 3.913993 4.678760 18 C 6.667353 4.353016 4.272793 3.670895 4.347273 19 C 10.385440 8.932996 8.946710 8.926966 9.260185 20 C 7.386373 5.330352 5.292517 4.938365 5.479298 21 C 8.372498 6.359984 6.527099 6.144193 6.769397 22 C 9.255775 7.440719 7.598216 7.344081 7.883586 23 C 9.256889 7.634891 7.636640 7.540484 7.923152 24 C 8.374842 6.804207 6.617104 6.603090 6.862755 25 C 7.393898 5.607027 5.359581 5.239981 5.551935 26 C 3.205495 2.505139 1.524053 2.531373 3.009527 27 C 3.570490 3.563524 2.535975 3.625607 3.681136 28 C 4.204894 4.693645 3.806651 4.771758 4.692765 29 C 4.523872 5.049166 4.346920 5.122567 5.146554 30 C 4.235994 4.365406 3.842910 4.415147 4.688229 31 C 3.582451 3.090233 2.554064 3.111790 3.648714 32 H 3.129755 4.454833 5.178818 6.607953 7.554977 33 H 1.081585 2.861191 3.526967 4.817016 5.837609 34 H 4.286768 2.623647 1.931476 2.535350 3.104780 35 H 4.894130 2.767931 2.165930 1.093300 2.160812 36 H 8.138865 5.720578 5.871928 4.950040 5.679336 37 H 8.607781 6.502979 6.806287 6.303073 7.046373 38 H 10.093912 8.299408 8.557699 8.275922 8.865727 39 H 8.629350 7.271274 6.968646 7.084734 7.205913 40 H 6.841319 5.127772 4.648311 4.614874 4.772918 41 H 3.863444 3.811531 2.736660 3.877056 3.824722 42 H 5.347103 6.093785 5.429784 6.174981 6.116911 43 H 4.899708 5.042290 4.687691 5.084839 5.405186 44 H 2.747653 1.091565 2.187568 2.818000 4.240360 45 H 3.314298 1.091647 2.179209 2.761433 4.184468 46 H 5.982889 4.193098 2.765581 2.163124 1.091763 47 H 6.787576 4.713403 3.502529 2.171122 1.092215 48 H 5.788007 4.240503 2.809656 2.172721 1.092329 16 17 18 19 20 16 C 0.000000 17 C 2.430987 0.000000 18 C 2.224322 1.366850 0.000000 19 C 7.738350 6.610023 5.703864 0.000000 20 C 3.595391 2.535432 1.474390 4.229583 0.000000 21 C 4.715805 3.026234 2.502249 3.721897 1.400541 22 C 5.972778 4.403590 3.774434 2.455313 2.420842 23 C 6.316091 5.196737 4.265272 1.438609 2.790976 24 C 5.538926 4.937670 3.764537 2.456326 2.420423 25 C 4.154662 3.757177 2.486675 3.723925 1.399882 26 C 3.861352 6.237279 5.763717 10.335276 6.785484 27 C 4.890113 7.258754 6.596373 10.621637 7.433116 28 C 6.140462 8.543068 7.946279 11.971059 8.814830 29 C 6.575236 8.973404 8.565699 12.988834 9.583313 30 C 5.852817 8.173870 7.947222 12.763448 9.096202 31 C 4.503842 6.808119 6.584535 11.500241 7.753839 32 H 6.774372 7.999791 7.095630 8.946339 7.191828 33 H 5.693478 7.603982 7.196330 11.289929 8.066413 34 H 2.520520 4.276971 3.260416 7.141174 3.854549 35 H 2.120289 4.255853 4.327282 9.806040 5.702971 36 H 3.489889 1.079705 2.208459 6.599899 2.934480 37 H 4.817329 2.737865 2.724226 4.589492 2.159796 38 H 6.862626 5.071620 4.650649 2.671208 3.405942 39 H 6.184850 5.877968 4.636301 2.673156 3.405384 40 H 3.773185 4.023506 2.683451 4.600127 2.149265 41 H 4.929655 7.190532 6.351774 9.893461 7.003647 42 H 7.640891 10.040360 9.644234 14.015207 10.657305 43 H 6.484538 8.710117 8.627370 13.633396 9.850154 44 H 3.350837 5.077474 4.945431 9.820111 6.064943 45 H 2.564791 3.918148 3.498738 8.053615 4.423360 46 H 2.756225 4.794497 4.179227 8.561309 5.074852 47 H 2.696558 4.495427 4.398043 9.428600 5.583414 48 H 3.437450 5.712016 5.401936 10.235807 6.525041 21 22 23 24 25 21 C 0.000000 22 C 1.385839 0.000000 23 C 2.407390 1.399611 0.000000 24 C 2.789598 2.426916 1.398643 0.000000 25 C 2.415912 2.790861 2.408236 1.387011 0.000000 26 C 8.042713 9.093586 9.061771 7.971258 6.754669 27 C 8.750921 9.672189 9.444811 8.241326 7.146388 28 C 10.132733 11.058520 10.814561 9.593362 8.518186 29 C 10.859582 11.884363 11.769738 10.607354 9.452275 30 C 10.304120 11.425703 11.471931 10.405598 9.165727 31 C 8.939821 10.082073 10.182826 9.164624 7.896014 32 H 7.982564 8.433008 8.146391 7.365887 6.854591 33 H 9.077401 10.047454 10.109450 9.213194 8.150635 34 H 5.174161 6.057308 5.888848 4.773694 3.597034 35 H 6.796184 8.068354 8.396035 7.547194 6.170884 36 H 2.926044 4.245383 5.259607 5.275158 4.279164 37 H 1.084863 2.136440 3.387509 3.874214 3.402291 38 H 2.150331 1.084080 2.154900 3.406879 3.874883 39 H 3.873718 3.407082 2.154023 1.084153 2.150960 40 H 3.395903 3.874640 3.393376 2.146532 1.083819 41 H 8.343034 9.149741 8.788510 7.529966 6.536083 42 H 11.939253 12.954621 12.814333 11.632853 10.497690 43 H 11.007261 12.180847 12.313293 11.296589 10.024847 44 H 7.008229 8.169129 8.492163 7.736394 6.502161 45 H 5.355601 6.449147 6.740037 6.029040 4.845536 46 H 6.432278 7.417726 7.287322 6.130425 4.898837 47 H 6.784468 7.937066 8.077696 7.109778 5.797752 48 H 7.829598 8.930687 8.921612 7.810212 6.527935 26 27 28 29 30 26 C 0.000000 27 C 1.394127 0.000000 28 C 2.403906 1.386651 0.000000 29 C 2.823307 2.431881 1.385752 0.000000 30 C 2.443848 2.791842 2.383332 1.391246 0.000000 31 C 1.394734 2.381771 2.720022 2.392786 1.384561 32 H 5.554388 5.485201 6.280151 7.059347 7.113431 33 H 3.027624 3.488574 3.856585 3.857298 3.435586 34 H 3.200834 3.615239 5.001551 5.883237 5.640086 35 H 2.740018 4.020354 4.968316 5.018337 4.062258 36 H 7.288163 8.332500 9.610135 10.006710 9.160577 37 H 8.325479 9.172008 10.535094 11.145244 10.466211 38 H 10.066128 10.689485 12.075692 12.869792 12.364538 39 H 8.212179 8.300852 9.605852 10.714736 10.652748 40 H 5.947467 6.223913 7.576632 8.563114 8.369625 41 H 2.149807 1.082331 2.147857 3.406152 3.874019 42 H 3.906255 3.404579 2.143875 1.083286 2.166678 43 H 3.409442 3.874847 3.382191 2.167213 1.083655 44 H 2.735698 3.975109 4.900104 4.950502 4.019865 45 H 3.456521 4.470865 5.687127 6.109382 5.412442 46 H 3.350056 3.701217 4.811282 5.527423 5.298821 47 H 4.010474 4.736418 5.665427 5.999229 5.443751 48 H 2.669625 3.181181 3.946542 4.291516 3.922308 31 32 33 34 35 31 C 0.000000 32 H 6.409113 0.000000 33 H 2.986795 4.162693 0.000000 34 H 4.436324 4.887080 4.869767 0.000000 35 H 2.792328 7.124777 4.744516 3.536298 0.000000 36 H 7.799357 8.819385 8.532874 5.316276 5.199020 37 H 9.084223 8.445556 9.244382 5.701396 6.800931 38 H 11.007811 9.197510 10.888247 7.079987 8.937714 39 H 9.483413 7.405358 9.496333 5.052227 8.091837 40 H 7.155507 6.469128 7.561884 2.809096 5.629266 41 H 3.371457 5.128993 4.061517 3.180628 4.515111 42 H 3.388347 7.821960 4.618674 6.935642 6.025880 43 H 2.133849 7.910947 3.967360 6.558027 4.529491 44 H 2.788548 5.163024 2.712594 3.618663 2.591923 45 H 4.094994 4.591124 3.806326 2.510893 3.091521 46 H 4.293146 7.293608 6.157812 2.655998 3.062361 47 H 4.447001 8.529859 6.765760 3.931638 2.517772 48 H 3.119157 7.773744 5.644394 3.750103 2.484673 36 37 38 39 40 36 H 0.000000 37 H 2.309924 0.000000 38 H 4.711994 2.466519 0.000000 39 H 6.289270 4.958289 4.298555 0.000000 40 H 4.747221 4.295834 4.958682 2.481665 0.000000 41 H 8.267266 8.877082 10.190065 7.484663 5.566201 42 H 11.069015 12.228385 13.944194 11.701682 9.589364 43 H 9.644517 11.083133 13.086120 11.598396 9.273477 44 H 5.965358 7.003734 8.970788 8.266663 6.075087 45 H 4.825671 5.460201 7.269712 6.603858 4.538170 46 H 5.807093 6.867917 8.446035 6.358468 4.011766 47 H 5.388379 6.974331 8.872280 7.525964 5.129223 48 H 6.710451 8.108424 9.923172 8.076819 5.683969 41 42 43 44 45 41 H 0.000000 42 H 4.286421 0.000000 43 H 4.957124 2.531359 0.000000 44 H 4.467903 5.947292 4.492645 0.000000 45 H 4.550969 7.164391 6.059806 1.779174 0.000000 46 H 3.530075 6.491888 6.135351 4.755580 4.369985 47 H 4.901885 6.921438 6.028380 4.926285 4.844909 48 H 3.519975 5.195524 4.634246 4.446502 4.748218 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775266 1.773550 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2366834 0.0722927 0.0649812 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0713499604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000721 0.000348 -0.000245 Rot= 1.000000 -0.000009 -0.000011 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2986 2519. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2036 998. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338765 A.U. after 7 cycles NFock= 7 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 0.000012565 -0.000008348 -0.000007950 2 9 0.000002142 -0.000000144 -0.000005599 3 9 0.000015650 0.000001843 -0.000009579 4 8 0.000010002 -0.000004160 -0.000007004 5 7 -0.000017376 0.000050660 0.000002182 6 7 0.000013852 -0.000008270 0.000011420 7 7 0.000009184 0.000006338 0.000009079 8 7 -0.000012452 -0.000002921 0.000003259 9 7 -0.000010665 0.000011165 -0.000012094 10 6 -0.000015788 0.000003378 -0.000005445 11 6 -0.000015240 -0.000040838 0.000008660 12 6 0.000003123 -0.000041767 -0.000013462 13 6 -0.000029213 0.000040848 -0.000010711 14 6 0.000025321 -0.000006989 0.000002165 15 6 0.000010232 0.000004064 0.000011166 16 6 -0.000006763 -0.000005135 0.000001757 17 6 0.000001057 -0.000000856 -0.000000655 18 6 0.000004349 -0.000006661 0.000000169 19 6 0.000025306 -0.000018451 0.000025077 20 6 0.000010074 -0.000004649 0.000004939 21 6 0.000004545 -0.000004813 -0.000026498 22 6 0.000018662 -0.000008480 -0.000012117 23 6 -0.000017158 0.000011417 -0.000006171 24 6 -0.000004952 0.000003306 0.000011824 25 6 -0.000017067 0.000008482 0.000007698 26 6 0.000002924 -0.000010287 0.000000644 27 6 0.000011418 -0.000003746 -0.000002883 28 6 -0.000033913 0.000009172 0.000028900 29 6 0.000021611 0.000000692 -0.000015014 30 6 0.000000619 -0.000003508 0.000006243 31 6 -0.000012819 0.000005707 0.000009211 32 1 -0.000002890 0.000007165 0.000002463 33 1 -0.000001305 0.000010173 -0.000000701 34 1 -0.000001883 -0.000002368 0.000003844 35 1 -0.000003987 0.000002222 -0.000003425 36 1 0.000000330 -0.000003141 -0.000003682 37 1 -0.000004060 -0.000001706 -0.000001151 38 1 0.000002154 -0.000002954 -0.000001584 39 1 0.000000406 0.000002384 0.000003861 40 1 0.000000288 0.000002051 -0.000002871 41 1 0.000002057 0.000006232 -0.000001363 42 1 -0.000002242 0.000001844 0.000004782 43 1 -0.000001387 -0.000000714 -0.000001532 44 1 -0.000005475 0.000006939 -0.000006392 45 1 0.000007059 0.000002256 0.000007040 46 1 -0.000000247 0.000001858 -0.000004587 47 1 -0.000003207 -0.000007519 -0.000002067 48 1 0.000005158 -0.000001774 -0.000001845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050660 RMS 0.000012085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022475 RMS 0.000005369 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= -1.17D-07 DEPred=-1.01D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.68D-03 DXMaxT set to 3.82D-01 ITU= 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00289 0.00317 0.00695 0.00971 Eigenvalues --- 0.01066 0.01105 0.01254 0.01486 0.01629 Eigenvalues --- 0.01683 0.01794 0.01862 0.02095 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02202 Eigenvalues --- 0.02204 0.02210 0.02215 0.02222 0.02233 Eigenvalues --- 0.02242 0.02258 0.02265 0.02268 0.02323 Eigenvalues --- 0.02365 0.02453 0.02467 0.02550 0.02896 Eigenvalues --- 0.03323 0.04464 0.04813 0.05010 0.05445 Eigenvalues --- 0.05589 0.05670 0.05702 0.05869 0.05973 Eigenvalues --- 0.06999 0.08096 0.08183 0.09332 0.12686 Eigenvalues --- 0.15533 0.15934 0.15983 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16022 0.16088 0.16139 0.16423 0.17470 Eigenvalues --- 0.18737 0.19205 0.20757 0.22023 0.22339 Eigenvalues --- 0.22757 0.22997 0.23388 0.23544 0.24045 Eigenvalues --- 0.24368 0.24644 0.24670 0.24833 0.24994 Eigenvalues --- 0.25000 0.25043 0.25248 0.25960 0.26380 Eigenvalues --- 0.26708 0.28359 0.28924 0.29448 0.30697 Eigenvalues --- 0.31016 0.32938 0.33836 0.34496 0.34577 Eigenvalues --- 0.34586 0.34675 0.34838 0.35011 0.35349 Eigenvalues --- 0.35426 0.35493 0.35529 0.35544 0.35556 Eigenvalues --- 0.35624 0.35732 0.35846 0.36076 0.36433 Eigenvalues --- 0.37606 0.39884 0.40331 0.41971 0.42543 Eigenvalues --- 0.43061 0.43335 0.44790 0.45802 0.46691 Eigenvalues --- 0.46820 0.46840 0.47131 0.47214 0.47493 Eigenvalues --- 0.47815 0.48184 0.49202 0.50057 0.52811 Eigenvalues --- 0.53543 0.53628 0.54280 0.56214 0.60346 Eigenvalues --- 0.64675 0.70973 1.30305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.30304743D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27688 -0.08200 -0.13409 -0.06174 -0.02604 RFO-DIIS coefs: 0.00975 0.02637 -0.00122 -0.00571 -0.00220 Iteration 1 RMS(Cart)= 0.00040678 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28063 -0.00001 -0.00001 -0.00003 -0.00004 3.28059 R2 3.24611 -0.00000 -0.00000 -0.00001 -0.00001 3.24610 R3 2.56002 -0.00001 -0.00002 -0.00000 -0.00002 2.56000 R4 2.53512 0.00002 0.00002 0.00002 0.00004 2.53517 R5 2.65191 0.00001 0.00003 0.00001 0.00003 2.65194 R6 1.83884 0.00000 -0.00000 0.00001 0.00001 1.83884 R7 2.54706 0.00002 -0.00001 0.00004 0.00003 2.54708 R8 2.54492 -0.00002 0.00000 -0.00004 -0.00004 2.54489 R9 2.73556 0.00000 0.00001 0.00002 0.00003 2.73559 R10 2.49309 -0.00000 -0.00001 0.00000 -0.00001 2.49308 R11 2.56922 -0.00001 0.00002 -0.00002 -0.00000 2.56922 R12 2.49170 0.00001 -0.00001 0.00003 0.00002 2.49171 R13 2.45801 -0.00001 0.00001 -0.00001 0.00000 2.45801 R14 2.61000 -0.00000 -0.00000 -0.00000 -0.00001 2.60999 R15 2.18745 -0.00002 0.00001 -0.00002 -0.00001 2.18744 R16 2.04175 0.00000 -0.00001 0.00001 -0.00000 2.04175 R17 2.04390 0.00000 -0.00001 0.00001 0.00000 2.04390 R18 2.92966 -0.00002 -0.00003 -0.00002 -0.00005 2.92961 R19 2.06276 0.00001 -0.00001 0.00002 0.00001 2.06277 R20 2.06291 0.00000 -0.00000 0.00001 0.00001 2.06292 R21 2.94852 -0.00001 0.00005 -0.00004 0.00001 2.94853 R22 2.88004 -0.00001 -0.00005 0.00000 -0.00005 2.87999 R23 2.89987 -0.00001 -0.00003 -0.00001 -0.00004 2.89983 R24 2.84678 0.00000 -0.00004 0.00002 -0.00001 2.84676 R25 2.06604 0.00001 -0.00001 0.00002 0.00001 2.06604 R26 2.06313 -0.00000 -0.00001 -0.00001 -0.00002 2.06311 R27 2.06399 0.00001 0.00000 0.00002 0.00002 2.06401 R28 2.06420 0.00000 -0.00001 0.00001 0.00000 2.06420 R29 2.58297 -0.00000 0.00001 -0.00001 0.00000 2.58297 R30 2.04035 -0.00000 -0.00001 0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00002 -0.00002 -0.00000 2.78619 R32 2.71858 0.00002 -0.00000 0.00004 0.00004 2.71862 R33 2.64664 -0.00002 -0.00001 -0.00003 -0.00004 2.64660 R34 2.64539 -0.00002 -0.00001 -0.00003 -0.00004 2.64536 R35 2.61886 0.00001 0.00002 -0.00000 0.00002 2.61888 R36 2.05009 0.00000 -0.00001 0.00001 0.00000 2.05010 R37 2.64488 -0.00002 -0.00002 -0.00002 -0.00004 2.64484 R38 2.04861 -0.00000 -0.00001 0.00000 -0.00001 2.04861 R39 2.64305 -0.00001 -0.00001 -0.00001 -0.00002 2.64303 R40 2.62107 0.00001 0.00002 -0.00000 0.00001 2.62109 R41 2.04875 -0.00000 -0.00001 -0.00000 -0.00001 2.04874 R42 2.04812 0.00000 -0.00000 0.00001 0.00000 2.04812 R43 2.63452 0.00000 0.00001 0.00000 0.00001 2.63453 R44 2.63567 0.00001 -0.00001 0.00002 0.00001 2.63568 R45 2.62039 -0.00001 -0.00002 -0.00001 -0.00003 2.62036 R46 2.04531 -0.00000 0.00001 -0.00001 -0.00000 2.04531 R47 2.61869 -0.00001 0.00001 -0.00002 -0.00001 2.61868 R48 2.62907 0.00001 -0.00001 0.00001 0.00000 2.62908 R49 2.04711 -0.00000 0.00000 -0.00001 -0.00001 2.04711 R50 2.61644 0.00000 0.00002 -0.00000 0.00001 2.61645 R51 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 A1 1.56160 0.00000 -0.00003 0.00004 0.00001 1.56161 A2 1.87360 -0.00000 0.00009 -0.00008 0.00001 1.87361 A3 1.91389 0.00000 0.00004 -0.00002 0.00002 1.91391 A4 2.10678 -0.00000 -0.00011 0.00004 -0.00008 2.10670 A5 2.26008 -0.00000 0.00006 -0.00003 0.00003 2.26011 A6 1.78916 -0.00001 -0.00008 0.00004 -0.00004 1.78912 A7 1.78660 -0.00000 -0.00008 0.00004 -0.00003 1.78656 A8 1.95543 0.00001 -0.00002 0.00002 0.00000 1.95543 A9 2.00813 0.00000 0.00010 -0.00005 0.00004 2.00818 A10 2.12362 0.00000 -0.00004 0.00004 -0.00000 2.12362 A11 2.15141 -0.00001 -0.00006 0.00001 -0.00004 2.15137 A12 1.92695 0.00000 0.00002 -0.00001 0.00001 1.92696 A13 2.14266 0.00001 -0.00002 0.00005 0.00003 2.14268 A14 2.21356 -0.00001 0.00000 -0.00004 -0.00004 2.21352 A15 1.94487 0.00001 -0.00006 0.00006 -0.00000 1.94487 A16 1.90633 -0.00000 0.00001 -0.00004 -0.00003 1.90631 A17 1.85681 -0.00001 -0.00004 -0.00006 -0.00010 1.85671 A18 1.93023 -0.00000 0.00005 -0.00004 0.00001 1.93024 A19 1.91865 0.00001 0.00003 0.00004 0.00007 1.91872 A20 1.90523 0.00000 0.00001 0.00003 0.00004 1.90527 A21 1.91515 0.00000 -0.00003 0.00000 -0.00002 1.91513 A22 1.93108 -0.00000 -0.00005 -0.00005 -0.00010 1.93098 A23 1.86518 -0.00000 0.00002 -0.00005 -0.00003 1.86514 A24 1.92139 -0.00000 0.00005 0.00001 0.00005 1.92144 A25 1.90488 0.00000 -0.00002 0.00008 0.00005 1.90494 A26 1.92524 0.00000 0.00004 0.00002 0.00005 1.92529 A27 1.93666 0.00000 -0.00001 0.00001 0.00000 1.93666 A28 1.92820 0.00001 -0.00015 0.00012 -0.00003 1.92817 A29 1.88717 -0.00000 0.00007 -0.00006 0.00001 1.88718 A30 1.91109 -0.00001 0.00006 -0.00005 0.00001 1.91110 A31 1.91079 0.00000 0.00001 -0.00001 0.00000 1.91079 A32 1.88912 0.00000 0.00001 -0.00001 0.00001 1.88912 A33 1.91552 0.00000 0.00008 -0.00002 0.00006 1.91558 A34 1.92606 0.00000 -0.00004 0.00002 -0.00002 1.92605 A35 1.92816 0.00000 -0.00005 0.00002 -0.00002 1.92813 A36 1.90095 -0.00000 0.00000 -0.00000 0.00000 1.90095 A37 1.89794 -0.00000 0.00002 -0.00003 -0.00001 1.89793 A38 1.89467 -0.00000 -0.00000 -0.00000 -0.00001 1.89467 A39 1.98747 -0.00000 0.00004 -0.00003 0.00000 1.98748 A40 2.13282 -0.00000 0.00001 0.00001 0.00002 2.13284 A41 2.16272 0.00000 -0.00004 0.00002 -0.00002 2.16269 A42 1.92615 -0.00000 0.00003 -0.00003 -0.00000 1.92615 A43 2.11146 0.00000 -0.00001 0.00000 -0.00000 2.11146 A44 2.24528 0.00000 -0.00002 0.00003 0.00000 2.24528 A45 1.99405 -0.00000 -0.00001 0.00001 -0.00001 1.99404 A46 2.08463 -0.00000 0.00001 -0.00001 -0.00001 2.08463 A47 2.20440 0.00000 0.00001 0.00000 0.00001 2.20442 A48 2.11153 0.00000 0.00002 -0.00001 0.00002 2.11154 A49 2.09051 0.00000 -0.00001 0.00001 -0.00001 2.09050 A50 2.08115 -0.00000 -0.00001 -0.00000 -0.00001 2.08114 A51 2.10558 0.00000 0.00000 0.00000 0.00001 2.10559 A52 2.09701 -0.00000 -0.00000 0.00000 -0.00000 2.09701 A53 2.08042 -0.00000 0.00000 -0.00000 -0.00000 2.08041 A54 2.08739 0.00000 -0.00000 0.00001 0.00001 2.08740 A55 2.10433 0.00000 0.00000 -0.00000 0.00000 2.10433 A56 2.09142 -0.00000 0.00000 -0.00001 -0.00001 2.09141 A57 2.09055 0.00001 -0.00000 0.00002 0.00001 2.09056 A58 2.09314 0.00000 -0.00001 0.00001 0.00000 2.09315 A59 2.09949 -0.00001 0.00001 -0.00003 -0.00002 2.09947 A60 2.08835 0.00001 -0.00001 0.00002 0.00001 2.08836 A61 2.09131 -0.00001 0.00001 -0.00002 -0.00001 2.09129 A62 2.10352 0.00000 0.00000 -0.00000 0.00000 2.10353 A63 2.10433 0.00000 0.00001 -0.00001 0.00001 2.10434 A64 2.08218 -0.00000 -0.00003 0.00001 -0.00003 2.08215 A65 2.09665 0.00000 0.00002 -0.00000 0.00002 2.09667 A66 2.10533 -0.00001 0.00002 -0.00003 -0.00002 2.10531 A67 2.12996 0.00001 -0.00003 0.00003 0.00000 2.12997 A68 2.04737 0.00000 0.00001 0.00000 0.00001 2.04738 A69 2.08820 -0.00000 -0.00000 -0.00002 -0.00002 2.08818 A70 2.09353 0.00000 0.00002 0.00002 0.00003 2.09356 A71 2.10142 -0.00000 -0.00001 -0.00000 -0.00002 2.10141 A72 2.06994 -0.00000 -0.00000 -0.00001 -0.00001 2.06993 A73 2.07335 -0.00001 0.00000 -0.00003 -0.00002 2.07332 A74 2.13989 0.00001 0.00000 0.00004 0.00004 2.13993 A75 2.06366 -0.00001 0.00001 -0.00003 -0.00002 2.06364 A76 2.09486 0.00001 0.00000 0.00003 0.00003 2.09489 A77 2.12466 0.00000 -0.00001 -0.00000 -0.00001 2.12465 A78 2.07846 0.00000 -0.00001 0.00002 0.00001 2.07847 A79 2.12504 -0.00000 -0.00001 -0.00001 -0.00002 2.12502 A80 2.07968 -0.00000 0.00002 -0.00001 0.00001 2.07969 A81 2.07962 0.00001 -0.00001 0.00003 0.00002 2.07964 A82 2.05470 -0.00000 0.00001 -0.00002 -0.00000 2.05470 A83 2.14879 -0.00001 -0.00000 -0.00001 -0.00002 2.14877 A84 3.14032 0.00000 0.00002 -0.00001 0.00001 3.14033 A85 3.14337 -0.00000 -0.00004 -0.00001 -0.00005 3.14332 D1 -0.00087 0.00000 -0.00005 0.00012 0.00007 -0.00081 D2 3.12142 0.00000 0.00017 0.00000 0.00017 3.12159 D3 0.00745 -0.00000 0.00003 -0.00011 -0.00008 0.00737 D4 -3.11013 -0.00000 0.00003 -0.00006 -0.00004 -3.11017 D5 1.18376 0.00000 -0.00013 0.00018 0.00006 1.18382 D6 -0.93978 0.00000 -0.00013 0.00021 0.00008 -0.93970 D7 -3.03622 0.00000 -0.00015 0.00025 0.00009 -3.03612 D8 0.00750 0.00000 0.00002 0.00017 0.00018 0.00768 D9 3.08098 -0.00000 -0.00018 -0.00005 -0.00023 3.08075 D10 -0.00938 -0.00000 -0.00002 -0.00019 -0.00021 -0.00959 D11 3.13803 -0.00000 0.00005 -0.00006 -0.00002 3.13801 D12 -3.07507 0.00000 0.00021 0.00005 0.00026 -3.07482 D13 0.07233 0.00001 0.00027 0.00018 0.00045 0.07279 D14 -1.58471 -0.00000 -0.00009 0.00003 -0.00006 -1.58477 D15 2.56070 0.00000 -0.00012 0.00006 -0.00006 2.56064 D16 0.50640 0.00000 -0.00011 0.00007 -0.00004 0.50636 D17 1.47374 -0.00001 -0.00033 -0.00024 -0.00057 1.47316 D18 -0.66404 -0.00001 -0.00036 -0.00021 -0.00057 -0.66461 D19 -2.71834 -0.00000 -0.00036 -0.00019 -0.00055 -2.71889 D20 -0.00348 -0.00000 -0.00001 -0.00009 -0.00011 -0.00358 D21 3.13150 -0.00000 0.00001 -0.00009 -0.00009 3.13141 D22 -0.00190 -0.00000 0.00001 -0.00002 -0.00001 -0.00191 D23 -3.13675 -0.00000 -0.00002 -0.00002 -0.00003 -3.13678 D24 0.00665 0.00000 0.00001 0.00013 0.00013 0.00679 D25 -3.14105 -0.00000 -0.00006 -0.00001 -0.00007 -3.14112 D26 -0.00597 -0.00000 0.00006 -0.00010 -0.00003 -0.00600 D27 -3.12789 -0.00000 -0.00016 0.00003 -0.00013 -3.12802 D28 0.01207 -0.00000 -0.00004 0.00001 -0.00003 0.01203 D29 3.13952 0.00000 -0.00003 0.00003 0.00000 3.13952 D30 0.92747 -0.00000 -0.00007 -0.00002 -0.00009 0.92738 D31 3.05680 -0.00000 -0.00013 -0.00007 -0.00020 3.05660 D32 -1.11096 0.00000 -0.00007 0.00000 -0.00007 -1.11103 D33 3.05143 -0.00000 -0.00007 -0.00005 -0.00011 3.05132 D34 -1.10242 -0.00001 -0.00012 -0.00010 -0.00022 -1.10264 D35 1.01301 -0.00000 -0.00006 -0.00003 -0.00009 1.01292 D36 -1.12667 0.00000 0.00000 -0.00001 -0.00001 -1.12668 D37 1.00266 -0.00000 -0.00006 -0.00006 -0.00012 1.00254 D38 3.11809 0.00001 0.00000 0.00001 0.00001 3.11811 D39 -0.99921 0.00000 0.00021 0.00001 0.00023 -0.99898 D40 1.12384 0.00000 0.00018 0.00004 0.00022 1.12406 D41 -3.09497 0.00000 0.00016 0.00006 0.00022 -3.09475 D42 -3.11907 0.00000 0.00025 0.00004 0.00029 -3.11878 D43 -0.99602 0.00000 0.00022 0.00006 0.00028 -0.99574 D44 1.06836 0.00000 0.00020 0.00008 0.00028 1.06863 D45 1.06090 -0.00000 0.00023 -0.00007 0.00015 1.06105 D46 -3.09924 -0.00001 0.00020 -0.00005 0.00015 -3.09909 D47 -1.03486 -0.00000 0.00017 -0.00003 0.00014 -1.03472 D48 -0.02879 -0.00000 -0.00004 -0.00007 -0.00011 -0.02891 D49 -3.13458 -0.00000 0.00000 -0.00004 -0.00003 -3.13462 D50 2.04112 -0.00000 -0.00007 -0.00006 -0.00013 2.04099 D51 -1.06467 0.00000 -0.00003 -0.00002 -0.00005 -1.06472 D52 -2.12898 0.00000 -0.00001 0.00001 0.00000 -2.12898 D53 1.04841 0.00000 0.00004 0.00005 0.00008 1.04850 D54 1.01091 0.00000 0.00032 0.00001 0.00033 1.01124 D55 3.10601 0.00000 0.00035 0.00001 0.00035 3.10636 D56 -1.08178 0.00000 0.00028 0.00004 0.00032 -1.08146 D57 -1.12213 -0.00000 0.00047 -0.00012 0.00036 -1.12177 D58 0.97297 -0.00000 0.00050 -0.00011 0.00038 0.97336 D59 3.06837 -0.00000 0.00043 -0.00008 0.00035 3.06872 D60 3.09255 -0.00000 0.00041 -0.00007 0.00034 3.09290 D61 -1.09553 0.00000 0.00044 -0.00007 0.00037 -1.09516 D62 0.99986 0.00000 0.00037 -0.00004 0.00034 1.00020 D63 2.35273 -0.00000 -0.00080 0.00007 -0.00074 2.35200 D64 -0.81012 -0.00000 -0.00056 -0.00007 -0.00063 -0.81075 D65 -1.79237 0.00000 -0.00087 0.00012 -0.00075 -1.79312 D66 1.32796 -0.00000 -0.00063 -0.00001 -0.00064 1.32732 D67 0.28955 -0.00000 -0.00081 0.00008 -0.00074 0.28881 D68 -2.87331 -0.00000 -0.00057 -0.00006 -0.00063 -2.87393 D69 -0.01249 0.00000 0.00000 0.00008 0.00008 -0.01241 D70 -3.13881 0.00000 -0.00002 0.00006 0.00004 -3.13876 D71 3.10274 0.00000 0.00000 0.00003 0.00004 3.10277 D72 -0.02357 0.00000 -0.00001 0.00001 -0.00001 -0.02358 D73 2.85435 0.00000 0.00009 0.00009 0.00018 2.85452 D74 -0.28935 0.00000 0.00011 0.00007 0.00018 -0.28917 D75 -0.30325 0.00000 0.00010 0.00012 0.00022 -0.30303 D76 2.83624 0.00000 0.00013 0.00009 0.00022 2.83647 D77 3.12689 0.00000 0.00004 -0.00001 0.00003 3.12692 D78 -0.03486 -0.00000 0.00005 -0.00002 0.00003 -0.03483 D79 -0.01261 0.00000 0.00001 0.00001 0.00003 -0.01258 D80 3.10882 0.00000 0.00002 0.00001 0.00003 3.10885 D81 -3.13031 -0.00000 -0.00004 0.00001 -0.00002 -3.13033 D82 0.00431 0.00000 -0.00002 0.00001 -0.00001 0.00430 D83 0.00922 -0.00000 -0.00001 -0.00001 -0.00002 0.00920 D84 -3.13934 -0.00000 0.00001 -0.00002 -0.00001 -3.13935 D85 0.00701 -0.00000 -0.00000 -0.00001 -0.00002 0.00700 D86 3.13878 -0.00000 -0.00001 -0.00000 -0.00002 3.13877 D87 -3.11461 -0.00000 -0.00001 -0.00001 -0.00002 -3.11462 D88 0.01716 0.00000 -0.00002 0.00001 -0.00001 0.01715 D89 3.14007 0.00000 -0.00002 0.00002 -0.00001 3.14006 D90 0.00207 0.00000 -0.00001 0.00001 -0.00000 0.00206 D91 0.00823 0.00000 -0.00001 0.00001 -0.00001 0.00822 D92 -3.12977 0.00000 -0.00000 -0.00000 -0.00000 -3.12978 D93 3.13978 -0.00000 0.00003 -0.00001 0.00001 3.13980 D94 0.00100 0.00000 0.00001 0.00000 0.00001 0.00101 D95 -0.00541 -0.00000 0.00002 -0.00001 0.00001 -0.00539 D96 3.13899 0.00000 -0.00000 0.00001 0.00001 3.13900 D97 -0.00030 0.00000 -0.00001 0.00001 -0.00000 -0.00031 D98 -3.13487 -0.00000 -0.00002 0.00001 -0.00001 -3.13488 D99 3.13846 -0.00000 0.00001 -0.00001 0.00000 3.13846 D100 0.00390 -0.00000 -0.00001 -0.00000 -0.00001 0.00389 D101 -3.10797 0.00000 0.00001 0.00006 0.00007 -3.10790 D102 0.02453 -0.00000 0.00005 -0.00001 0.00004 0.02457 D103 -0.00053 -0.00000 -0.00003 0.00003 -0.00001 -0.00054 D104 3.13196 -0.00000 0.00001 -0.00004 -0.00004 3.13193 D105 -0.02298 -0.00000 -0.00005 0.00000 -0.00005 -0.02303 D106 3.10567 -0.00000 0.00001 -0.00006 -0.00005 3.10562 D107 -3.12990 0.00000 -0.00001 0.00004 0.00003 -3.12988 D108 -0.00125 0.00000 0.00005 -0.00002 0.00003 -0.00123 D109 3.14144 -0.00000 0.00002 -0.00004 -0.00003 3.14142 D110 0.00198 0.00000 -0.00002 0.00001 -0.00001 0.00197 D111 0.00899 0.00000 -0.00002 0.00003 0.00001 0.00899 D112 -3.13048 0.00000 -0.00006 0.00008 0.00002 -3.13046 D113 -3.14105 0.00000 0.00002 0.00000 0.00002 -3.14103 D114 -0.00092 0.00000 -0.00002 0.00005 0.00003 -0.00089 D115 -0.00159 -0.00000 0.00005 -0.00005 0.00000 -0.00159 D116 3.13854 0.00000 0.00001 -0.00000 0.00001 3.13855 D117 -0.00020 0.00000 -0.00004 0.00006 0.00002 -0.00018 D118 3.14042 0.00000 -0.00004 0.00004 0.00000 3.14043 D119 -3.14030 0.00000 0.00001 0.00000 0.00001 -3.14029 D120 0.00032 -0.00000 0.00000 -0.00001 -0.00001 0.00032 D121 3.13046 -0.00000 0.00005 -0.00008 -0.00003 3.13042 D122 0.00164 -0.00000 -0.00002 -0.00002 -0.00004 0.00160 D123 -0.01019 -0.00000 0.00005 -0.00007 -0.00002 -0.01021 D124 -3.13901 -0.00000 -0.00002 -0.00000 -0.00002 -3.13903 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002476 0.000006 NO RMS Displacement 0.000407 0.000004 NO Predicted change in Energy=-2.543825D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963173 7.935049 6.652402 2 9 0 -2.032147 10.792524 2.892871 3 9 0 2.331603 9.568577 -0.072425 4 8 0 1.107642 8.410697 4.417511 5 7 0 1.139660 11.153657 5.063893 6 7 0 2.169808 10.877482 5.888056 7 7 0 2.735741 12.512162 4.433425 8 7 0 -0.479076 7.355569 6.488374 9 7 0 3.707026 4.240390 12.055857 10 6 0 3.099849 11.716621 5.474088 11 6 0 1.497344 12.123683 4.200933 12 6 0 -0.086566 10.387200 5.130880 13 6 0 -0.046800 9.169830 4.171813 14 6 0 -1.327781 8.298682 4.358116 15 6 0 -1.293900 7.069313 3.440362 16 6 0 -1.458087 7.852902 5.791177 17 6 0 -2.195115 7.250797 8.028117 18 6 0 -0.874512 7.014065 7.766878 19 6 0 2.935966 4.712819 11.333235 20 6 0 0.108770 6.431320 8.698215 21 6 0 -0.140611 6.387898 10.075670 22 6 0 0.780979 5.822878 10.942851 23 6 0 1.975700 5.298554 10.436318 24 6 0 2.240968 5.345761 9.063882 25 6 0 1.310214 5.909844 8.204040 26 6 0 0.049454 9.668498 2.734899 27 6 0 1.164484 9.370500 1.952909 28 6 0 1.249290 9.868208 0.661456 29 6 0 0.262442 10.663658 0.101388 30 6 0 -0.854619 10.967760 0.872924 31 6 0 -0.938851 10.468387 2.161551 32 1 0 4.072693 11.761183 5.942012 33 1 0 0.829469 12.506934 3.441398 34 1 0 1.008797 8.009018 5.298280 35 1 0 -2.196767 8.914368 4.110920 36 1 0 -2.751887 7.043181 8.929593 37 1 0 -1.053106 6.815053 10.477944 38 1 0 0.587923 5.792233 12.009159 39 1 0 3.169933 4.939509 8.680009 40 1 0 1.505091 5.944854 7.138458 41 1 0 1.961459 8.760647 2.358309 42 1 0 0.373084 11.032383 -0.911183 43 1 0 -1.659548 11.585509 0.492420 44 1 0 -0.930210 11.037194 4.891504 45 1 0 -0.179619 10.044810 6.163261 46 1 0 -0.401042 6.476975 3.649800 47 1 0 -2.177316 6.448322 3.604379 48 1 0 -1.274017 7.375551 2.392028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813112 0.000000 3 F 8.713573 5.416026 0.000000 4 O 4.668245 4.225624 4.795653 0.000000 5 N 5.451242 3.860585 5.505903 2.818274 0.000000 6 N 5.965704 5.160889 6.104649 3.061981 1.347858 7 N 7.638811 5.297473 5.397286 4.412819 2.188721 8 N 2.556060 5.210790 7.472710 2.814151 4.367486 9 N 9.345554 12.642345 13.318280 9.082543 10.162292 10 C 7.242164 5.818420 5.997341 4.001797 2.080271 11 C 6.591704 3.992532 5.048380 3.739658 1.346695 12 C 4.074670 2.993035 5.795866 2.416938 1.447610 13 C 4.022839 2.865385 4.881532 1.403348 2.477714 14 C 2.840860 2.976965 5.885016 2.438721 3.838915 15 C 3.721984 3.834978 5.632963 2.919167 5.023937 16 C 1.736013 4.167865 7.189375 2.963285 4.262889 17 C 1.717762 6.240284 9.564625 5.028921 5.927872 18 C 2.540231 6.274776 8.846432 4.134945 5.338468 19 C 8.191020 11.527563 12.410991 8.052596 9.166011 20 C 3.985396 7.570049 9.576402 4.820799 6.047437 21 C 4.698861 8.635464 10.918443 6.137151 7.033454 22 C 6.073540 9.869815 11.737589 7.027345 7.944055 23 C 6.757337 10.156286 11.348720 6.831179 7.990253 24 C 6.293070 9.274056 10.065411 5.680407 7.137538 25 C 4.977034 7.951129 9.106560 4.542368 6.114506 26 C 5.237136 2.370960 3.619289 2.352235 2.969590 27 C 6.417422 3.622724 2.345927 2.645509 3.585874 28 C 7.574521 4.074482 1.341552 4.031420 4.587576 29 C 7.795234 3.615815 2.347518 4.941570 5.063208 30 C 6.858987 2.344668 3.606024 4.790943 4.644990 31 C 5.539262 1.354691 4.061548 3.675810 3.635024 32 H 8.040358 6.892360 6.634181 4.726668 3.121355 33 H 6.752541 3.380670 4.820508 4.220111 2.135431 34 H 4.197101 4.772969 5.746870 0.973073 3.156076 35 H 2.829412 2.244596 6.199556 3.356606 4.129688 36 H 2.454724 7.142662 10.642172 6.093025 6.854472 37 H 4.420126 8.620448 11.417023 6.629009 7.276239 38 H 6.774717 10.722611 12.777553 8.047334 8.791245 39 H 7.120354 9.737062 9.936607 5.871208 7.470873 40 H 4.915538 7.350984 8.112418 3.693495 5.618629 41 H 6.585806 4.512556 2.588093 2.256497 3.704326 42 H 8.827905 4.507049 2.584965 5.983961 6.025270 43 H 7.278095 2.555351 4.507366 5.757005 5.377772 44 H 4.105727 2.295357 6.118566 3.357975 2.080300 45 H 3.526828 3.832282 6.739200 2.715697 2.044175 46 H 4.207863 4.675191 5.557005 2.569978 5.122966 47 H 3.481145 4.404476 6.601912 3.911911 5.939082 48 H 4.617041 3.535719 4.887064 3.293389 5.219080 6 7 8 9 10 6 N 0.000000 7 N 2.260179 0.000000 8 N 4.447565 6.414695 0.000000 9 N 9.189983 11.290131 7.630508 0.000000 10 C 1.319280 1.359573 5.732038 9.979097 0.000000 11 C 2.202637 1.318558 5.645665 11.345873 2.086779 12 C 2.430003 3.601017 3.344793 10.006494 3.469638 13 C 3.282517 4.356852 2.974031 10.027399 4.252466 14 C 4.606956 5.854169 2.479469 10.053568 5.703648 15 C 5.700055 6.844617 3.168005 10.355618 6.711076 16 C 4.724308 6.414077 1.300725 8.886779 5.983615 17 C 6.065084 8.057115 2.307938 7.753741 7.382634 18 C 5.265343 7.373934 1.381147 6.861421 6.570119 19 C 8.260752 10.415239 6.489939 1.157543 9.132891 20 C 5.649179 7.878200 2.466413 5.387150 6.875751 21 C 6.559764 8.809934 3.730903 4.830863 7.750512 22 C 7.282089 9.536259 4.876397 3.507820 8.367839 23 C 7.200611 9.415334 5.083650 2.596171 8.190178 24 C 6.378939 8.546533 4.251024 3.510425 7.362890 25 C 5.547982 7.735649 2.869702 4.834075 6.661388 26 C 3.987473 4.264687 4.440446 11.389576 4.582889 27 C 4.332096 4.300215 5.227971 11.612584 4.652809 28 C 5.402160 4.840225 6.576745 12.943924 5.477465 29 C 6.096663 5.319843 7.230968 14.001174 6.166484 30 C 5.857206 5.287063 6.687469 13.824764 6.113045 31 C 4.870109 4.779232 5.349994 12.580518 5.370483 32 H 2.098764 2.151103 6.358187 9.699234 1.080446 33 H 3.230752 2.148957 6.126412 12.281082 3.148181 34 H 3.150216 4.899858 2.014220 8.194379 4.260249 35 H 5.106761 6.113736 3.321537 10.946363 6.145322 36 H 6.940885 8.957641 3.350046 7.703682 8.247688 37 H 6.925140 9.129546 4.066735 5.637158 8.143155 38 H 8.113569 10.351923 5.836229 3.484135 9.171439 39 H 6.637376 8.692932 4.894474 3.489067 7.497472 40 H 5.131878 7.208414 2.519850 5.651064 6.215036 41 H 4.121105 4.356544 4.998789 10.840764 4.443173 42 H 7.034335 6.027996 8.306539 15.013010 6.976755 43 H 6.654184 5.975682 7.432185 14.712714 6.891014 44 H 3.260174 3.978011 4.038302 10.910016 4.128244 45 H 2.507765 4.192790 2.725324 9.138927 3.744973 46 H 5.566284 6.846674 2.972459 9.619788 6.560347 47 H 6.612876 7.848287 3.467642 10.532233 7.687604 48 H 6.028737 6.828634 4.172815 11.315017 6.890188 11 12 13 14 15 11 C 0.000000 12 C 2.527636 0.000000 13 C 3.333239 1.550284 0.000000 14 C 4.757801 2.549448 1.560294 0.000000 15 C 5.823759 3.914573 2.549990 1.534525 0.000000 16 C 5.431669 2.956304 2.519597 1.506441 2.483404 17 C 7.212947 4.762036 4.813421 3.913981 4.678955 18 C 6.667073 4.352859 4.272811 3.670879 4.347145 19 C 10.385580 8.933281 8.946943 8.926939 9.259712 20 C 7.386249 5.330386 5.292631 4.938337 5.479008 21 C 8.372256 6.359897 6.527133 6.144176 6.769173 22 C 9.255635 7.440744 7.598306 7.344060 7.883277 23 C 9.256956 7.635112 7.636839 7.540445 7.922706 24 C 8.375051 6.804559 6.617380 6.603026 6.862208 25 C 7.394030 5.607318 5.359836 5.239914 5.551433 26 C 3.205242 2.505147 1.524027 2.531403 3.009658 27 C 3.569934 3.563469 2.535945 3.625631 3.681254 28 C 4.204354 4.693571 3.806598 4.771791 4.692968 29 C 4.523597 5.049161 4.346898 5.122660 5.146870 30 C 4.235981 4.365449 3.842889 4.415249 4.688561 31 C 3.582475 3.090291 2.554049 3.111878 3.648990 32 H 3.129726 4.454795 5.178700 6.607780 7.554616 33 H 1.081587 2.861248 3.526701 4.816999 5.837502 34 H 4.286411 2.623660 1.931501 2.535234 3.104403 35 H 4.894309 2.768122 2.165947 1.093304 2.160798 36 H 8.138040 5.719844 5.871677 4.950027 5.679618 37 H 8.607393 6.502732 6.806240 6.303086 7.046288 38 H 10.093696 8.299360 8.557746 8.275909 8.865465 39 H 8.629718 7.271756 6.968989 7.084648 7.205260 40 H 6.841567 5.128175 4.648636 4.614756 4.772282 41 H 3.862729 3.811460 2.736664 3.877078 3.824763 42 H 5.346833 6.093773 5.429757 6.175076 6.117247 43 H 4.899864 5.042373 4.687686 5.084968 5.405561 44 H 2.747793 1.091572 2.187560 2.818157 4.240538 45 H 3.314310 1.091650 2.179242 2.761482 4.184421 46 H 5.982719 4.193131 2.765764 2.163139 1.091753 47 H 6.787395 4.713407 3.502526 2.171097 1.092225 48 H 5.787689 4.240446 2.809472 2.172686 1.092329 16 17 18 19 20 16 C 0.000000 17 C 2.430975 0.000000 18 C 2.224320 1.366851 0.000000 19 C 7.738361 6.610078 5.703891 0.000000 20 C 3.595386 2.535440 1.474389 4.229612 0.000000 21 C 4.715810 3.026228 2.502243 3.721920 1.400521 22 C 5.972785 4.403608 3.774438 2.455320 2.420839 23 C 6.316085 5.196767 4.265278 1.438629 2.790985 24 C 5.538895 4.937692 3.764528 2.456339 2.420417 25 C 4.154621 3.757185 2.486653 3.723949 1.399862 26 C 3.861335 6.237109 5.763726 10.335477 6.785571 27 C 4.890121 7.258664 6.596402 10.621801 7.433200 28 C 6.140471 8.542977 7.946300 11.971206 8.814900 29 C 6.575277 8.973307 8.565741 12.989018 9.583409 30 C 5.852840 8.173710 7.947245 12.763657 9.096295 31 C 4.503838 6.807914 6.584541 11.500459 7.753928 32 H 6.773990 7.998802 7.095075 8.946332 7.191438 33 H 5.693364 7.603491 7.196175 11.290113 8.066388 34 H 2.520483 4.276910 3.260484 7.141399 3.854703 35 H 2.120289 4.255809 4.327302 9.806110 5.703008 36 H 3.489874 1.079703 2.208459 6.599981 2.934495 37 H 4.817356 2.737829 2.724221 4.589510 2.159778 38 H 6.862639 5.071627 4.650649 2.671201 3.405932 39 H 6.184802 5.877989 4.636283 2.673151 3.405371 40 H 3.773094 4.023494 2.683399 4.600159 2.149233 41 H 4.929693 7.190513 6.351841 9.893627 7.003758 42 H 7.640937 10.040275 9.644279 14.015385 10.657400 43 H 6.484579 8.709953 8.627405 13.633630 9.850262 44 H 3.350788 5.076921 4.945345 9.820434 6.065030 45 H 2.564642 3.917450 3.498554 8.053920 4.423400 46 H 2.756086 4.794492 4.178871 8.560551 5.074296 47 H 2.696705 4.495969 4.398154 9.428300 5.583335 48 H 3.437435 5.712223 5.401785 10.235198 6.524696 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.407387 1.399589 0.000000 24 C 2.789566 2.426877 1.398634 0.000000 25 C 2.415870 2.790831 2.408239 1.387018 0.000000 26 C 8.042722 9.093646 9.061937 7.971500 6.754887 27 C 8.750911 9.672216 9.444948 8.241558 7.146609 28 C 10.132710 11.058530 10.814681 9.593577 8.518387 29 C 10.859599 11.884417 11.769893 10.607587 9.452489 30 C 10.304149 11.425779 11.472102 10.405832 9.165931 31 C 8.939847 10.082153 10.183004 9.164864 7.896220 32 H 7.981933 8.432511 8.146271 7.366066 6.854650 33 H 9.077292 10.047425 10.109574 9.213417 8.150796 34 H 5.174227 6.057416 5.889053 4.773986 3.597336 35 H 6.796255 8.068430 8.396086 7.547204 6.170877 36 H 2.926029 4.245407 5.259660 5.275212 4.279199 37 H 1.084865 2.136450 3.387502 3.874185 3.402253 38 H 2.150339 1.084077 2.154872 3.406838 3.874850 39 H 3.873681 3.407036 2.154003 1.084148 2.150965 40 H 3.395856 3.874612 3.393385 2.146552 1.083821 41 H 8.343039 9.149775 8.788659 7.530225 6.536342 42 H 11.939266 12.954669 12.814483 11.633082 10.497900 43 H 11.007316 12.180952 12.313486 11.296833 10.025056 44 H 7.008209 8.169214 8.492424 7.736764 6.502469 45 H 5.355509 6.449181 6.740279 6.029420 4.845856 46 H 6.431762 7.417115 7.286591 6.129612 4.898075 47 H 6.784499 7.936993 8.077432 7.109363 5.797388 48 H 7.829331 8.930307 8.921053 7.809533 6.527330 26 27 28 29 30 26 C 0.000000 27 C 1.394132 0.000000 28 C 2.403884 1.386634 0.000000 29 C 2.823312 2.431886 1.385744 0.000000 30 C 2.443846 2.791843 2.383310 1.391248 0.000000 31 C 1.394739 2.381787 2.720011 2.392803 1.384568 32 H 5.554400 5.485070 6.280066 7.059424 7.113619 33 H 3.027257 3.487844 3.855801 3.856794 3.435444 34 H 3.200803 3.615160 5.001456 5.883184 5.640058 35 H 2.740010 4.020333 4.968291 5.018373 4.062314 36 H 7.287938 8.332377 9.610009 10.006560 9.160342 37 H 8.325414 9.171926 10.534999 11.145193 10.466173 38 H 10.066145 10.689461 12.075650 12.869799 12.364576 39 H 8.212494 8.301167 9.606150 10.715042 10.653047 40 H 5.947751 6.224226 7.576918 8.563390 8.369871 41 H 2.149832 1.082330 2.147833 3.406142 3.874017 42 H 3.906256 3.404584 2.143884 1.083282 2.166672 43 H 3.409447 3.874849 3.382164 2.167201 1.083655 44 H 2.735693 3.975042 4.900006 4.950471 4.019891 45 H 3.456552 4.470836 5.687075 6.109394 5.412498 46 H 3.350494 3.701729 4.811887 5.528088 5.299427 47 H 4.010491 4.736466 5.665514 5.999369 5.443868 48 H 2.669596 3.181028 3.946555 4.291781 3.922695 31 32 33 34 35 31 C 0.000000 32 H 6.409273 0.000000 33 H 2.986744 4.162657 0.000000 34 H 4.436316 4.886777 4.869437 0.000000 35 H 2.792377 7.124842 4.744776 3.536259 0.000000 36 H 7.799073 8.818167 8.532233 5.316203 5.198953 37 H 9.084178 8.444684 9.244164 5.701395 6.801035 38 H 11.007854 9.196861 10.888162 7.080054 8.937808 39 H 9.483718 7.405865 9.496670 5.052572 8.091820 40 H 7.155754 6.469447 7.562117 2.809508 5.629188 41 H 3.371482 5.128689 4.060683 3.180557 4.515099 42 H 3.388356 7.822055 4.618176 6.935583 6.025914 43 H 2.133861 7.911226 3.967456 6.558021 4.529585 44 H 2.788595 5.163019 2.712825 3.618710 2.592270 45 H 4.095062 4.590975 3.806423 2.510970 3.091745 46 H 4.293658 7.293242 6.157759 2.655614 3.062376 47 H 4.447075 8.529574 6.765657 3.931462 2.517608 48 H 3.119470 7.773253 5.644195 3.749510 2.484757 36 37 38 39 40 36 H 0.000000 37 H 2.309824 0.000000 38 H 4.711998 2.466527 0.000000 39 H 6.289330 4.958255 4.298506 0.000000 40 H 4.747246 4.295787 4.958651 2.481692 0.000000 41 H 8.267230 8.877015 10.190043 7.485011 5.566578 42 H 11.068878 12.228332 13.944195 11.701985 9.589636 43 H 9.644265 11.083127 13.086193 11.598699 9.273713 44 H 5.964629 7.003562 8.970805 8.267146 6.075477 45 H 4.824824 5.459926 7.269666 6.604363 4.538601 46 H 5.807174 6.867534 8.445460 6.357567 4.010889 47 H 5.389053 6.974542 8.872278 7.525398 5.128676 48 H 6.710762 8.108329 9.922849 8.075995 5.683215 41 42 43 44 45 41 H 0.000000 42 H 4.286409 0.000000 43 H 4.957124 2.531332 0.000000 44 H 4.467828 5.947250 4.492719 0.000000 45 H 4.550928 7.164394 6.059899 1.779207 0.000000 46 H 3.530512 6.492579 6.135960 4.755780 4.369892 47 H 4.901939 6.921594 6.028521 4.926430 4.844935 48 H 3.519650 5.195822 4.634748 4.446708 4.748142 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775251 1.773555 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367034 0.0722911 0.0649819 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927306446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000431 0.000238 -0.000199 Rot= 1.000000 -0.000007 -0.000005 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3228 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2201 1156. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338767 A.U. after 6 cycles NFock= 6 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 0.000006526 -0.000001622 -0.000002673 2 9 0.000000109 -0.000002599 0.000002148 3 9 0.000002912 0.000004259 -0.000000409 4 8 0.000010206 -0.000000152 0.000002711 5 7 -0.000019557 0.000005149 -0.000005450 6 7 0.000002718 0.000015094 0.000008084 7 7 0.000001281 -0.000008130 0.000009059 8 7 -0.000006181 0.000000283 0.000000037 9 7 -0.000005957 0.000006015 -0.000006585 10 6 0.000010070 0.000005667 -0.000001440 11 6 -0.000018168 -0.000006575 0.000011193 12 6 0.000005175 -0.000013732 -0.000012169 13 6 -0.000014880 0.000006141 0.000000855 14 6 0.000019433 0.000005419 0.000002480 15 6 -0.000002639 -0.000000994 0.000001996 16 6 -0.000006648 -0.000010296 0.000001218 17 6 -0.000001180 -0.000007757 -0.000000919 18 6 0.000003234 -0.000000449 -0.000001338 19 6 0.000012265 -0.000006499 0.000010816 20 6 0.000002755 -0.000001033 0.000000184 21 6 0.000003156 -0.000005414 -0.000005487 22 6 -0.000000108 -0.000000062 -0.000008334 23 6 -0.000001011 0.000001237 -0.000000379 24 6 -0.000006615 0.000005052 -0.000000047 25 6 0.000001285 0.000000528 0.000002038 26 6 -0.000001004 -0.000001223 -0.000005206 27 6 0.000005796 -0.000002914 0.000002749 28 6 -0.000008497 0.000005860 0.000004609 29 6 0.000010468 0.000001992 -0.000007225 30 6 0.000000750 -0.000002169 0.000006524 31 6 -0.000004344 0.000002946 -0.000001683 32 1 -0.000002052 0.000005075 0.000003811 33 1 -0.000001789 0.000005931 -0.000000189 34 1 0.000000062 -0.000001261 0.000000517 35 1 -0.000002302 0.000002718 -0.000003028 36 1 -0.000001143 -0.000004578 -0.000003041 37 1 -0.000002146 -0.000002582 -0.000000020 38 1 -0.000000183 -0.000002427 0.000000528 39 1 0.000003582 0.000001491 0.000000792 40 1 0.000002861 0.000000665 -0.000000991 41 1 0.000000294 0.000005680 0.000000483 42 1 -0.000000133 0.000001821 0.000002782 43 1 -0.000002340 -0.000000638 0.000000280 44 1 -0.000007446 0.000001595 -0.000003234 45 1 -0.000000222 -0.000001864 0.000002008 46 1 0.000004183 0.000001564 -0.000001852 47 1 0.000002986 -0.000004218 -0.000002591 48 1 0.000004434 -0.000002991 -0.000003608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019557 RMS 0.000005618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015753 RMS 0.000003160 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= -2.24D-08 DEPred=-2.54D-08 R= 8.81D-01 Trust test= 8.81D-01 RLast= 2.52D-03 DXMaxT set to 3.82D-01 ITU= 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00289 0.00315 0.00679 0.00945 Eigenvalues --- 0.01047 0.01105 0.01248 0.01437 0.01617 Eigenvalues --- 0.01677 0.01795 0.01864 0.02096 0.02101 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02202 Eigenvalues --- 0.02204 0.02209 0.02215 0.02223 0.02233 Eigenvalues --- 0.02242 0.02262 0.02266 0.02277 0.02362 Eigenvalues --- 0.02378 0.02456 0.02507 0.02739 0.02953 Eigenvalues --- 0.03445 0.04525 0.04810 0.05033 0.05510 Eigenvalues --- 0.05611 0.05669 0.05870 0.06065 0.06165 Eigenvalues --- 0.07011 0.08185 0.08223 0.09397 0.12656 Eigenvalues --- 0.15447 0.15936 0.15984 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16015 0.16023 0.16258 0.16439 0.17233 Eigenvalues --- 0.18737 0.19090 0.20743 0.22027 0.22222 Eigenvalues --- 0.22772 0.23006 0.23204 0.23553 0.23941 Eigenvalues --- 0.24407 0.24507 0.24667 0.24809 0.24995 Eigenvalues --- 0.25002 0.25052 0.25223 0.25972 0.26099 Eigenvalues --- 0.27180 0.28258 0.29032 0.29367 0.30695 Eigenvalues --- 0.30995 0.33075 0.34103 0.34547 0.34582 Eigenvalues --- 0.34628 0.34693 0.34904 0.35112 0.35346 Eigenvalues --- 0.35425 0.35493 0.35539 0.35542 0.35565 Eigenvalues --- 0.35618 0.35748 0.35831 0.36077 0.36784 Eigenvalues --- 0.37610 0.39855 0.40198 0.41954 0.42528 Eigenvalues --- 0.42954 0.43482 0.44605 0.45801 0.46707 Eigenvalues --- 0.46777 0.46950 0.47127 0.47185 0.47338 Eigenvalues --- 0.47804 0.48142 0.49462 0.50087 0.52792 Eigenvalues --- 0.53326 0.53622 0.54207 0.56140 0.60219 Eigenvalues --- 0.64728 0.70560 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.20075230D-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: 1.27437 -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)= 0.00018979 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 3.28059 -0.00000 -0.00001 -0.00002 -0.00003 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.56000 0.00000 -0.00001 -0.00000 -0.00001 2.55999 R4 2.53517 0.00000 0.00001 0.00001 0.00002 2.53518 R5 2.65194 0.00001 0.00001 0.00003 0.00004 2.65198 R6 1.83884 0.00000 0.00000 0.00000 0.00001 1.83885 R7 2.54708 0.00002 0.00001 0.00002 0.00003 2.54711 R8 2.54489 -0.00001 -0.00001 -0.00001 -0.00002 2.54486 R9 2.73559 0.00000 0.00001 0.00000 0.00001 2.73560 R10 2.49308 0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56922 -0.00001 -0.00000 -0.00001 -0.00001 2.56921 R12 2.49171 0.00001 0.00000 0.00001 0.00001 2.49173 R13 2.45801 -0.00001 0.00000 -0.00001 -0.00001 2.45801 R14 2.60999 -0.00000 -0.00000 -0.00001 -0.00001 2.60998 R15 2.18744 -0.00001 -0.00000 -0.00001 -0.00001 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04390 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92961 -0.00001 -0.00001 -0.00003 -0.00004 2.92957 R19 2.06277 0.00001 0.00000 0.00001 0.00002 2.06279 R20 2.06292 0.00000 0.00000 0.00000 0.00001 2.06293 R21 2.94853 -0.00001 0.00000 -0.00002 -0.00002 2.94851 R22 2.87999 0.00000 -0.00001 -0.00000 -0.00001 2.87998 R23 2.89983 0.00000 -0.00001 0.00001 -0.00001 2.89983 R24 2.84676 0.00000 -0.00000 0.00000 -0.00000 2.84676 R25 2.06604 0.00001 0.00000 0.00001 0.00002 2.06606 R26 2.06311 -0.00000 -0.00001 -0.00000 -0.00001 2.06311 R27 2.06401 0.00000 0.00001 0.00000 0.00001 2.06401 R28 2.06420 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58297 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71862 0.00001 0.00001 0.00001 0.00002 2.71864 R33 2.64660 -0.00000 -0.00001 -0.00001 -0.00002 2.64659 R34 2.64536 -0.00000 -0.00001 -0.00000 -0.00001 2.64534 R35 2.61888 -0.00000 0.00001 -0.00000 0.00000 2.61888 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64484 -0.00000 -0.00001 -0.00000 -0.00002 2.64482 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 -0.00001 -0.00000 -0.00001 2.64303 R40 2.62109 -0.00000 0.00000 -0.00001 -0.00000 2.62108 R41 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R42 2.04812 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63453 -0.00000 0.00000 -0.00000 0.00000 2.63453 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62036 0.00000 -0.00001 0.00000 -0.00001 2.62035 R46 2.04531 -0.00000 -0.00000 -0.00001 -0.00001 2.04530 R47 2.61868 -0.00000 -0.00000 -0.00001 -0.00001 2.61867 R48 2.62908 0.00000 0.00000 0.00001 0.00001 2.62909 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00001 2.04710 R50 2.61645 -0.00000 0.00000 -0.00001 -0.00000 2.61645 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87361 0.00000 0.00000 0.00001 0.00001 1.87362 A3 1.91391 -0.00001 0.00001 -0.00001 -0.00000 1.91390 A4 2.10670 0.00001 -0.00002 0.00002 -0.00001 2.10670 A5 2.26011 -0.00000 0.00001 -0.00001 -0.00000 2.26011 A6 1.78912 0.00001 -0.00001 0.00001 -0.00000 1.78912 A7 1.78656 0.00001 -0.00001 0.00001 0.00000 1.78657 A8 1.95543 0.00000 0.00000 0.00001 0.00001 1.95543 A9 2.00818 -0.00001 0.00001 -0.00001 0.00000 2.00818 A10 2.12362 0.00001 -0.00000 0.00001 0.00001 2.12363 A11 2.15137 0.00000 -0.00001 0.00000 -0.00001 2.15136 A12 1.92696 -0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14268 0.00000 0.00001 0.00003 0.00004 2.14272 A14 2.21352 -0.00000 -0.00001 -0.00003 -0.00004 2.21348 A15 1.94487 0.00001 -0.00000 0.00003 0.00003 1.94490 A16 1.90631 -0.00000 -0.00001 -0.00001 -0.00002 1.90629 A17 1.85671 -0.00000 -0.00003 -0.00001 -0.00003 1.85667 A18 1.93024 -0.00001 0.00000 -0.00003 -0.00002 1.93022 A19 1.91872 -0.00000 0.00002 0.00000 0.00002 1.91874 A20 1.90527 0.00000 0.00001 0.00001 0.00002 1.90529 A21 1.91513 0.00000 -0.00001 0.00001 0.00001 1.91514 A22 1.93098 0.00000 -0.00003 0.00004 0.00001 1.93099 A23 1.86514 0.00000 -0.00001 0.00003 0.00002 1.86516 A24 1.92144 -0.00000 0.00001 -0.00003 -0.00002 1.92142 A25 1.90494 0.00000 0.00002 -0.00002 -0.00000 1.90494 A26 1.92529 -0.00000 0.00001 -0.00003 -0.00002 1.92527 A27 1.93666 0.00000 0.00000 0.00002 0.00002 1.93668 A28 1.92817 0.00001 -0.00001 0.00004 0.00003 1.92821 A29 1.88718 -0.00000 0.00000 -0.00003 -0.00002 1.88716 A30 1.91110 -0.00001 0.00000 -0.00003 -0.00002 1.91108 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91558 -0.00000 0.00002 -0.00002 0.00000 1.91558 A34 1.92605 0.00000 -0.00001 0.00001 0.00001 1.92605 A35 1.92813 0.00000 -0.00001 0.00002 0.00002 1.92815 A36 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89793 -0.00000 -0.00000 -0.00002 -0.00002 1.89791 A38 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A39 1.98748 -0.00000 0.00000 -0.00000 0.00000 1.98748 A40 2.13284 0.00000 0.00001 0.00002 0.00002 2.13286 A41 2.16269 -0.00000 -0.00001 -0.00001 -0.00002 2.16267 A42 1.92615 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A43 2.11146 0.00000 -0.00000 -0.00001 -0.00001 2.11145 A44 2.24528 0.00000 0.00000 0.00001 0.00001 2.24529 A45 1.99404 -0.00000 -0.00000 -0.00000 -0.00001 1.99403 A46 2.08463 -0.00000 -0.00000 -0.00000 -0.00001 2.08462 A47 2.20442 0.00000 0.00000 0.00001 0.00001 2.20443 A48 2.11154 -0.00000 0.00000 -0.00000 0.00000 2.11154 A49 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A50 2.08114 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10559 0.00000 0.00000 0.00000 0.00000 2.10559 A52 2.09701 0.00000 -0.00000 0.00001 0.00000 2.09701 A53 2.08041 -0.00000 -0.00000 -0.00001 -0.00001 2.08041 A54 2.08740 0.00000 0.00000 0.00000 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-0.00159 -0.00000 0.00000 -0.00001 -0.00001 -0.00160 D116 3.13855 -0.00000 0.00000 0.00000 0.00001 3.13856 D117 -0.00018 0.00000 0.00001 0.00001 0.00001 -0.00017 D118 3.14043 0.00000 0.00000 0.00002 0.00002 3.14044 D119 -3.14029 -0.00000 0.00000 -0.00001 -0.00000 -3.14030 D120 0.00032 0.00000 -0.00000 0.00000 -0.00000 0.00031 D121 3.13042 -0.00000 -0.00001 -0.00001 -0.00002 3.13041 D122 0.00160 -0.00000 -0.00001 -0.00000 -0.00001 0.00159 D123 -0.01021 -0.00000 -0.00000 -0.00002 -0.00002 -0.01023 D124 -3.13903 -0.00000 -0.00001 -0.00001 -0.00002 -3.13905 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000852 0.000006 NO RMS Displacement 0.000190 0.000004 NO Predicted change in Energy=-7.977350D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963036 7.935416 6.652529 2 9 0 -2.032164 10.792408 2.892893 3 9 0 2.331589 9.568631 -0.072460 4 8 0 1.107767 8.410859 4.417607 5 7 0 1.139549 11.153882 5.063848 6 7 0 2.169625 10.877924 5.888196 7 7 0 2.735752 12.512103 4.433086 8 7 0 -0.479043 7.355575 6.488435 9 7 0 3.706884 4.239940 12.055795 10 6 0 3.099761 11.716838 5.473985 11 6 0 1.497313 12.123681 4.200685 12 6 0 -0.086619 10.387319 5.130803 13 6 0 -0.046738 9.169906 4.171832 14 6 0 -1.327664 8.298703 4.358169 15 6 0 -1.293723 7.069270 3.440509 16 6 0 -1.458014 7.852992 5.791248 17 6 0 -2.195053 7.251021 8.028214 18 6 0 -0.874477 7.014147 7.766955 19 6 0 2.935854 4.712462 11.333209 20 6 0 0.108766 6.431296 8.698262 21 6 0 -0.140653 6.387740 10.075698 22 6 0 0.780901 5.822619 10.942853 23 6 0 1.975621 5.298316 10.436317 24 6 0 2.240919 5.345654 9.063896 25 6 0 1.310208 5.909841 8.204078 26 6 0 0.049479 9.668486 2.734892 27 6 0 1.164520 9.370527 1.952900 28 6 0 1.249263 9.868216 0.661439 29 6 0 0.262379 10.663603 0.101355 30 6 0 -0.854691 10.967654 0.872907 31 6 0 -0.938879 10.468311 2.161547 32 1 0 4.072587 11.761485 5.941941 33 1 0 0.829524 12.506800 3.441005 34 1 0 1.008890 8.009131 5.298354 35 1 0 -2.196672 8.914345 4.110904 36 1 0 -2.751839 7.043487 8.929699 37 1 0 -1.053152 6.814872 10.477994 38 1 0 0.587811 5.791876 12.009152 39 1 0 3.169886 4.939414 8.680013 40 1 0 1.505120 5.944950 7.138504 41 1 0 1.961551 8.760754 2.358300 42 1 0 0.372977 11.032308 -0.911224 43 1 0 -1.659666 11.585341 0.492398 44 1 0 -0.930298 11.037244 4.891318 45 1 0 -0.179686 10.045014 6.163215 46 1 0 -0.400873 6.476956 3.650038 47 1 0 -2.177145 6.448277 3.604517 48 1 0 -1.273770 7.375415 2.392147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812877 0.000000 3 F 8.713548 5.416022 0.000000 4 O 4.668229 4.225600 4.795714 0.000000 5 N 5.451021 3.860502 5.505964 2.818299 0.000000 6 N 5.965465 5.160832 6.104907 3.062120 1.347872 7 N 7.638598 5.297412 5.396972 4.412570 2.188719 8 N 2.556045 5.210751 7.472792 2.814235 4.367657 9 N 9.345569 12.642400 13.318444 9.082615 10.162732 10 C 7.241935 5.818355 5.997327 4.001683 2.080279 11 C 6.591496 3.992470 5.048174 3.739498 1.346683 12 C 4.074463 2.992906 5.795855 2.416940 1.447615 13 C 4.022763 2.865330 4.881540 1.403367 2.477727 14 C 2.840864 2.976897 5.885008 2.438736 3.838901 15 C 3.722081 3.834962 5.632996 2.919201 5.023952 16 C 1.735998 4.167766 7.189407 2.963332 4.262900 17 C 1.717761 6.240150 9.564660 5.028949 5.927846 18 C 2.540228 6.274708 8.846506 4.135000 5.338585 19 C 8.191038 11.527613 12.411156 8.052676 9.166432 20 C 3.985395 7.570019 9.576501 4.820859 6.047668 21 C 4.698855 8.635485 10.918569 6.137227 7.033751 22 C 6.073537 9.869852 11.737732 7.027422 7.944412 23 C 6.757342 10.156310 11.348863 6.831249 7.990625 24 C 6.293068 9.274030 10.065523 5.680450 7.137850 25 C 4.977034 7.951074 9.106648 4.542404 6.114746 26 C 5.237046 2.370950 3.619285 2.352260 2.969628 27 C 6.417381 3.622723 2.345927 2.645556 3.585942 28 C 7.574453 4.074467 1.341562 4.031465 4.587611 29 C 7.795138 3.615827 2.347510 4.941615 5.063214 30 C 6.858835 2.344675 3.606018 4.790964 4.644961 31 C 5.539105 1.354687 4.061548 3.675823 3.634999 32 H 8.040133 6.892300 6.634207 4.726568 3.121369 33 H 6.752403 3.380654 4.820111 4.219940 2.135444 34 H 4.197073 4.772932 5.746931 0.973076 3.156188 35 H 2.829394 2.244490 6.199498 3.356618 4.129649 36 H 2.454719 7.142504 10.642202 6.093049 6.854418 37 H 4.420120 8.620499 11.417168 6.629105 7.276532 38 H 6.774710 10.722676 12.777715 8.047421 8.791631 39 H 7.120355 9.737023 9.936708 5.871232 7.471179 40 H 4.915541 7.350880 8.112466 3.693491 5.618791 41 H 6.585829 4.512556 2.588085 2.256572 3.704421 42 H 8.827801 4.507057 2.584964 5.984008 6.025272 43 H 7.277907 2.555362 4.507361 5.757021 5.377724 44 H 4.105511 2.295159 6.118482 3.357977 2.080297 45 H 3.526595 3.832137 6.739219 2.715721 2.044156 46 H 4.207937 4.675200 5.557139 2.570046 5.123025 47 H 3.481319 4.404418 6.601928 3.911968 5.939092 48 H 4.617150 3.535781 4.887034 3.293380 5.219090 6 7 8 9 10 6 N 0.000000 7 N 2.260174 0.000000 8 N 4.447772 6.414761 0.000000 9 N 9.190499 11.290593 7.630509 0.000000 10 C 1.319280 1.359566 5.732152 9.979621 0.000000 11 C 2.202636 1.318565 5.645761 11.346291 2.086780 12 C 2.430015 3.601014 3.344942 10.006820 3.469642 13 C 3.282605 4.356695 2.974111 10.027518 4.252402 14 C 4.606993 5.854033 2.479452 10.053540 5.703576 15 C 5.700157 6.844436 3.167890 10.355401 6.711007 16 C 4.724339 6.414015 1.300723 8.886781 5.983584 17 C 6.065024 8.057095 2.307930 7.753765 7.382592 18 C 5.265459 7.374006 1.381142 6.861432 6.570204 19 C 8.261246 10.415668 6.489946 1.157538 9.133381 20 C 5.649434 7.878388 2.466403 5.387163 6.875970 21 C 6.560054 8.810255 3.730907 4.830877 7.750827 22 C 7.282459 9.536651 4.876397 3.507833 8.368240 23 C 7.201046 9.415695 5.083646 2.596178 8.190596 24 C 6.379354 8.546768 4.250996 3.510430 7.363223 25 C 5.548310 7.735788 2.869667 4.834083 6.661615 26 C 3.987617 4.264515 4.440493 11.389686 4.582859 27 C 4.332325 4.299952 5.228042 11.612710 4.652781 28 C 5.402366 4.839948 6.576800 12.944062 5.477439 29 C 6.096806 5.319625 7.231013 14.001310 6.166457 30 C 5.857274 5.286916 6.687480 13.824872 6.113009 31 C 4.870163 4.779109 5.350003 12.580614 5.370444 32 H 2.098770 2.151092 6.358305 9.699825 1.080448 33 H 3.230766 2.148944 6.126524 12.281481 3.148178 34 H 3.150427 4.899745 2.014292 8.194448 4.260244 35 H 5.106756 6.113630 3.321546 10.946384 6.145255 36 H 6.940782 8.957620 3.350040 7.703730 8.247629 37 H 6.925383 9.129904 4.066760 5.637169 8.143467 38 H 8.113947 10.352386 5.836236 3.484149 9.171886 39 H 6.637820 8.693128 4.894438 3.489060 7.497800 40 H 5.132160 7.208414 2.519793 5.651069 6.215159 41 H 4.121391 4.356230 4.998904 10.840912 4.443135 42 H 7.034478 6.027781 8.306579 15.013154 6.976735 43 H 6.654212 5.975584 7.432177 14.712815 6.890983 44 H 3.260164 3.978079 4.038453 10.910386 4.128283 45 H 2.507715 4.192810 2.725522 9.139301 3.744970 46 H 5.566446 6.846501 2.972302 9.619494 6.560304 47 H 6.612970 7.848125 3.467524 10.531982 7.687547 48 H 6.028838 6.828415 4.172716 11.314778 6.890098 11 12 13 14 15 11 C 0.000000 12 C 2.527630 0.000000 13 C 3.333123 1.550262 0.000000 14 C 4.757704 2.549406 1.560284 0.000000 15 C 5.823643 3.914543 2.549995 1.534522 0.000000 16 C 5.431632 2.956302 2.519617 1.506441 2.483382 17 C 7.212930 4.762021 4.813425 3.913979 4.678938 18 C 6.667158 4.352965 4.272863 3.670869 4.347060 19 C 10.385974 8.933598 8.947066 8.926919 9.259512 20 C 7.386440 5.330577 5.292706 4.938314 5.478864 21 C 8.372558 6.360152 6.527243 6.144177 6.769031 22 C 9.255995 7.441035 7.598424 7.344052 7.883106 23 C 9.257294 7.635395 7.636944 7.540417 7.922513 24 C 8.375286 6.804780 6.617444 6.602965 6.861998 25 C 7.394184 5.607490 5.359881 5.239851 5.551244 26 C 3.205114 2.505122 1.524019 2.531374 3.009653 27 C 3.569754 3.563466 2.535952 3.625618 3.681267 28 C 4.204154 4.693535 3.806588 4.771764 4.692985 29 C 4.523427 5.049107 4.346891 5.122641 5.146905 30 C 4.235850 4.365364 3.842862 4.415207 4.688574 31 C 3.582368 3.090208 2.554019 3.111832 3.648992 32 H 3.129728 4.454804 5.178650 6.607715 7.554557 33 H 1.081590 2.861282 3.526585 4.816920 5.837372 34 H 4.286368 2.623737 1.931528 2.535209 3.104344 35 H 4.894224 2.768063 2.165927 1.093312 2.160798 36 H 8.138012 5.719809 5.871672 4.950023 5.679610 37 H 8.607725 6.503000 6.806375 6.303124 7.046189 38 H 10.094113 8.299677 8.557882 8.275915 8.865300 39 H 8.629922 7.271959 6.969033 7.084568 7.205032 40 H 6.841604 5.128269 4.648629 4.614659 4.772083 41 H 3.862534 3.811494 2.736700 3.877099 3.824801 42 H 5.346666 6.093713 5.429747 6.175053 6.117282 43 H 4.899767 5.042275 4.687654 5.084919 5.405569 44 H 2.747838 1.091581 2.187531 2.818111 4.240489 45 H 3.314318 1.091653 2.179242 2.761457 4.184406 46 H 5.982626 4.193132 2.765801 2.163135 1.091750 47 H 6.787287 4.713374 3.502534 2.171103 1.092229 48 H 5.787550 4.240416 2.809463 2.172696 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430970 0.000000 18 C 2.224319 1.366853 0.000000 19 C 7.738368 6.610104 5.703906 0.000000 20 C 3.595379 2.535448 1.474387 4.229629 0.000000 21 C 4.715816 3.026219 2.502235 3.721933 1.400513 22 C 5.972787 4.403607 3.774433 2.455331 2.420834 23 C 6.316082 5.196781 4.265282 1.438641 2.790990 24 C 5.538870 4.937703 3.764521 2.456349 2.420410 25 C 4.154592 3.757199 2.486647 3.723964 1.399856 26 C 3.861329 6.237092 5.763754 10.335588 6.785624 27 C 4.890145 7.258684 6.596459 10.621930 7.433278 28 C 6.140474 8.542974 7.946341 11.971343 8.814969 29 C 6.575269 8.973281 8.565768 12.989152 9.583466 30 C 5.852793 8.173638 7.947232 12.763760 9.096316 31 C 4.503789 6.807842 6.584526 11.500553 7.753947 32 H 6.773963 7.998759 7.095163 8.946880 7.191669 33 H 5.693364 7.603536 7.196297 11.290492 8.066597 34 H 2.520504 4.276929 3.260530 7.141477 3.854758 35 H 2.120292 4.255815 4.327315 9.806137 5.703019 36 H 3.489865 1.079702 2.208466 6.600030 2.934519 37 H 4.817385 2.737807 2.724219 4.589520 2.159775 38 H 6.862648 5.071618 4.650643 2.671206 3.405927 39 H 6.184769 5.878005 4.636277 2.673149 3.405364 40 H 3.773048 4.023517 2.683397 4.600171 2.149229 41 H 4.929765 7.190589 6.351947 9.893782 7.003878 42 H 7.640923 10.040242 9.644301 14.015524 10.657455 43 H 6.484512 8.709850 8.627370 13.633725 9.850266 44 H 3.350793 5.076929 4.945473 9.820792 6.065248 45 H 2.564652 3.917439 3.498696 8.054287 4.423644 46 H 2.756048 4.794443 4.178741 8.560274 5.074089 47 H 2.696695 4.495978 4.398072 9.428069 5.583182 48 H 3.437428 5.712223 5.401713 10.234981 6.524558 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.407385 1.399581 0.000000 24 C 2.789547 2.426856 1.398630 0.000000 25 C 2.415853 2.790818 2.408242 1.387018 0.000000 26 C 8.042815 9.093750 9.062028 7.971548 6.754912 27 C 8.751020 9.672336 9.445060 8.241632 7.146663 28 C 10.132810 11.058647 10.814796 9.593655 8.518441 29 C 10.859694 11.884530 11.770001 10.607654 9.452529 30 C 10.304214 11.425863 11.472178 10.405863 9.165932 31 C 8.939911 10.082233 10.183073 9.164886 7.896215 32 H 7.982260 8.432938 8.146732 7.366444 6.854906 33 H 9.077625 10.047803 10.109904 9.213628 8.150937 34 H 5.174299 6.057490 5.889121 4.774024 3.597365 35 H 6.796301 8.068471 8.396102 7.547178 6.170844 36 H 2.926023 4.245416 5.259695 5.275252 4.279241 37 H 1.084868 2.136448 3.387498 3.874168 3.402241 38 H 2.150339 1.084077 2.154861 3.406819 3.874838 39 H 3.873662 3.407014 2.153993 1.084148 2.150964 40 H 3.395842 3.874600 3.393388 2.146553 1.083822 41 H 8.343182 9.149925 8.788802 7.530337 6.536442 42 H 11.939358 12.954783 12.814594 11.633153 10.497942 43 H 11.007365 12.181023 12.313550 11.296850 10.025041 44 H 7.008510 8.169552 8.492742 7.737003 6.502653 45 H 5.355810 6.449519 6.740615 6.029699 4.846087 46 H 6.431545 7.416865 7.286323 6.129336 4.897825 47 H 6.784331 7.936791 8.077213 7.109141 5.797197 48 H 7.829203 8.930141 8.920849 7.809302 6.527127 26 27 28 29 30 26 C 0.000000 27 C 1.394134 0.000000 28 C 2.403868 1.386631 0.000000 29 C 2.823314 2.431896 1.385739 0.000000 30 C 2.443839 2.791847 2.383297 1.391253 0.000000 31 C 1.394738 2.381796 2.720001 2.392812 1.384567 32 H 5.554387 5.485069 6.280073 7.059424 7.113603 33 H 3.027060 3.487533 3.855423 3.856461 3.435211 34 H 3.200823 3.615202 5.001495 5.883221 5.640068 35 H 2.739951 4.020286 4.968214 5.018299 4.062219 36 H 7.287910 8.332390 9.609997 10.006518 9.160249 37 H 8.325535 9.172060 10.535121 11.145312 10.466264 38 H 10.066271 10.689601 12.075788 12.869936 12.364686 39 H 8.212522 8.301223 9.606217 10.715096 10.653065 40 H 5.947723 6.224233 7.576929 8.563384 8.369825 41 H 2.149841 1.082326 2.147827 3.406143 3.874018 42 H 3.906254 3.404594 2.143888 1.083278 2.166673 43 H 3.409441 3.874854 3.382154 2.167205 1.083656 44 H 2.735623 3.974986 4.899897 4.950337 4.019725 45 H 3.456542 4.470858 5.687063 6.109354 5.412416 46 H 3.350548 3.701823 4.811997 5.528206 5.299507 47 H 4.010467 4.736466 5.665506 5.999366 5.443835 48 H 2.669575 3.180985 3.946530 4.291813 3.922741 31 32 33 34 35 31 C 0.000000 32 H 6.409249 0.000000 33 H 2.986586 4.162647 0.000000 34 H 4.436319 4.886779 4.869388 0.000000 35 H 2.792284 7.124782 4.744719 3.536252 0.000000 36 H 7.798982 8.818106 8.532274 5.316222 5.198952 37 H 9.084270 8.444996 9.244551 5.701486 6.801121 38 H 11.007959 9.197334 10.888608 7.080137 8.937868 39 H 9.483725 7.406251 9.496832 5.052592 8.091772 40 H 7.155699 6.469601 7.562129 2.809491 5.629115 41 H 3.371491 5.128679 4.060368 3.180632 4.515089 42 H 3.388360 7.822064 4.617841 6.935621 6.025831 43 H 2.133858 7.911212 3.967296 6.558024 4.529479 44 H 2.788442 5.163060 2.712927 3.618784 2.592190 45 H 4.094984 4.590976 3.806483 2.511079 3.091702 46 H 4.293713 7.293210 6.157644 2.655548 3.062377 47 H 4.447037 8.529530 6.765537 3.931433 2.517598 48 H 3.119509 7.773171 5.644028 3.749423 2.484790 36 37 38 39 40 36 H 0.000000 37 H 2.309766 0.000000 38 H 4.711988 2.466521 0.000000 39 H 6.289380 4.958238 4.298485 0.000000 40 H 4.747301 4.295779 4.958640 2.481692 0.000000 41 H 8.267305 8.877180 10.190209 7.485103 5.566636 42 H 11.068827 12.228446 13.944332 11.702046 9.589634 43 H 9.644134 11.083202 13.086291 11.598705 9.273651 44 H 5.964614 7.003889 8.971182 8.267360 6.075571 45 H 4.824787 5.460227 7.270023 6.604624 4.538754 46 H 5.807135 6.867360 8.445213 6.357279 4.010640 47 H 5.389074 6.974413 8.872076 7.525162 5.128497 48 H 6.710772 8.108255 9.922695 8.075731 5.682989 41 42 43 44 45 41 H 0.000000 42 H 4.286410 0.000000 43 H 4.957125 2.531332 0.000000 44 H 4.467815 5.947104 4.492537 0.000000 45 H 4.550999 7.164347 6.059794 1.779230 0.000000 46 H 3.530633 6.492703 6.136029 4.755764 4.369899 47 H 4.901980 6.921588 6.028474 4.926368 4.844924 48 H 3.519603 5.195854 4.634807 4.446664 4.748129 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367108 0.0722887 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0941746939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000404 0.000078 -0.000032 Rot= 1.000000 -0.000001 -0.000005 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 3085. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1400 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2948 2743. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338767 A.U. after 6 cycles NFock= 6 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 -0.000001177 -0.000008320 -0.000003251 2 9 -0.000004264 -0.000000065 -0.000001299 3 9 -0.000002001 0.000005268 0.000003981 4 8 0.000001401 0.000004863 0.000000731 5 7 -0.000019080 0.000004173 0.000010647 6 7 0.000003252 -0.000001218 -0.000010454 7 7 -0.000006370 0.000000030 0.000010527 8 7 0.000000080 -0.000002100 -0.000002443 9 7 0.000000868 0.000001848 0.000000138 10 6 0.000006374 0.000011679 0.000008091 11 6 -0.000002697 -0.000007872 -0.000007764 12 6 0.000000894 0.000006648 -0.000000056 13 6 -0.000002609 -0.000006991 0.000004987 14 6 0.000006491 0.000005172 0.000001285 15 6 -0.000003186 -0.000002619 -0.000002294 16 6 0.000000482 -0.000000941 0.000000285 17 6 0.000000898 -0.000001207 0.000001200 18 6 0.000000117 -0.000003794 -0.000002901 19 6 -0.000000217 0.000001218 -0.000001365 20 6 -0.000001299 -0.000000456 -0.000002324 21 6 0.000000431 -0.000003735 0.000002623 22 6 -0.000004955 0.000001265 -0.000002149 23 6 0.000005821 -0.000002410 0.000002365 24 6 -0.000001788 0.000002965 -0.000002983 25 6 0.000006476 -0.000001446 -0.000001160 26 6 0.000004220 -0.000000750 -0.000003937 27 6 -0.000000801 0.000000428 0.000004742 28 6 0.000005659 0.000002889 -0.000005755 29 6 0.000001101 0.000001769 0.000000878 30 6 -0.000000720 0.000000070 0.000003025 31 6 0.000000531 0.000000762 -0.000005648 32 1 -0.000003168 0.000004115 0.000004360 33 1 -0.000002910 0.000002272 0.000001473 34 1 -0.000001487 0.000001392 -0.000002424 35 1 0.000001394 -0.000001734 -0.000001181 36 1 -0.000000987 -0.000004148 -0.000002211 37 1 -0.000000597 -0.000003434 -0.000000812 38 1 -0.000000908 -0.000002111 0.000000074 39 1 0.000003591 0.000001706 -0.000000122 40 1 0.000002823 0.000000242 0.000000250 41 1 0.000001124 0.000003327 0.000002054 42 1 0.000001186 0.000002203 0.000001057 43 1 -0.000001514 -0.000000437 0.000000533 44 1 -0.000004070 -0.000003200 0.000002299 45 1 -0.000002940 -0.000003203 -0.000000127 46 1 0.000005910 -0.000000061 -0.000000406 47 1 0.000005347 -0.000002113 -0.000002349 48 1 0.000003274 -0.000001937 -0.000002190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019080 RMS 0.000003945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008442 RMS 0.000001998 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= -5.61D-09 DEPred=-7.98D-09 R= 7.04D-01 Trust test= 7.04D-01 RLast= 1.01D-03 DXMaxT set to 3.82D-01 ITU= 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00129 0.00289 0.00312 0.00663 0.00842 Eigenvalues --- 0.01008 0.01106 0.01249 0.01390 0.01609 Eigenvalues --- 0.01666 0.01794 0.01866 0.02095 0.02101 Eigenvalues --- 0.02151 0.02157 0.02185 0.02186 0.02202 Eigenvalues --- 0.02203 0.02209 0.02216 0.02223 0.02233 Eigenvalues --- 0.02245 0.02262 0.02268 0.02280 0.02362 Eigenvalues --- 0.02434 0.02455 0.02513 0.02879 0.03229 Eigenvalues --- 0.04065 0.04557 0.04835 0.05028 0.05536 Eigenvalues --- 0.05607 0.05678 0.05866 0.06340 0.06573 Eigenvalues --- 0.07007 0.08210 0.08250 0.09491 0.12698 Eigenvalues --- 0.15310 0.15779 0.15953 0.15990 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16008 0.16026 0.16228 0.16532 0.17022 Eigenvalues --- 0.18921 0.19127 0.20748 0.22020 0.22352 Eigenvalues --- 0.22884 0.23020 0.23277 0.23551 0.23956 Eigenvalues --- 0.24409 0.24616 0.24689 0.24846 0.24998 Eigenvalues --- 0.25009 0.25078 0.25218 0.25974 0.26110 Eigenvalues --- 0.28002 0.28715 0.29041 0.29470 0.30659 Eigenvalues --- 0.31356 0.33082 0.34489 0.34534 0.34584 Eigenvalues --- 0.34676 0.34687 0.34831 0.35051 0.35333 Eigenvalues --- 0.35403 0.35493 0.35540 0.35550 0.35586 Eigenvalues --- 0.35603 0.35726 0.35809 0.36082 0.36529 Eigenvalues --- 0.37838 0.39953 0.39990 0.41958 0.42530 Eigenvalues --- 0.42992 0.43483 0.44946 0.45799 0.46670 Eigenvalues --- 0.46716 0.46919 0.47188 0.47256 0.47638 Eigenvalues --- 0.47753 0.48118 0.49930 0.51109 0.52584 Eigenvalues --- 0.53495 0.53627 0.54559 0.56233 0.60073 Eigenvalues --- 0.64777 0.67943 1.29689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.55524726D-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: 0.93882 0.06118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00001 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53518 -0.00000 -0.00000 -0.00000 -0.00000 2.53518 R5 2.65198 -0.00000 -0.00000 0.00001 0.00000 2.65198 R6 1.83885 -0.00000 -0.00000 0.00000 -0.00000 1.83885 R7 2.54711 0.00001 -0.00000 0.00001 0.00001 2.54712 R8 2.54486 -0.00000 0.00000 -0.00000 -0.00000 2.54486 R9 2.73560 -0.00000 -0.00000 -0.00000 -0.00000 2.73559 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56921 -0.00000 0.00000 -0.00001 -0.00001 2.56920 R12 2.49173 0.00001 -0.00000 0.00001 0.00001 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92957 0.00000 0.00000 -0.00001 -0.00001 2.92956 R19 2.06279 -0.00000 -0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R21 2.94851 -0.00000 0.00000 -0.00002 -0.00002 2.94849 R22 2.87998 0.00001 0.00000 0.00001 0.00001 2.87999 R23 2.89983 0.00000 0.00000 0.00001 0.00001 2.89983 R24 2.84676 0.00000 0.00000 0.00000 0.00000 2.84676 R25 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71864 -0.00000 -0.00000 0.00000 -0.00000 2.71864 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61888 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R37 2.64482 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63453 -0.00000 -0.00000 -0.00000 -0.00000 2.63453 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61645 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A18 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A19 1.91874 -0.00000 -0.00000 -0.00001 -0.00002 1.91873 A20 1.90529 -0.00000 -0.00000 0.00000 -0.00000 1.90529 A21 1.91514 -0.00000 -0.00000 -0.00001 -0.00001 1.91513 A22 1.93099 0.00000 -0.00000 0.00002 0.00002 1.93101 A23 1.86516 -0.00000 -0.00000 -0.00001 -0.00001 1.86515 A24 1.92142 -0.00000 0.00000 -0.00001 -0.00001 1.92141 A25 1.90494 0.00000 0.00000 0.00001 0.00001 1.90495 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93668 0.00000 -0.00000 0.00001 0.00001 1.93669 A28 1.92821 0.00000 -0.00000 0.00002 0.00001 1.92822 A29 1.88716 -0.00000 0.00000 -0.00001 -0.00001 1.88715 A30 1.91108 -0.00000 0.00000 -0.00003 -0.00002 1.91106 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91558 -0.00000 -0.00000 -0.00002 -0.00002 1.91556 A34 1.92605 0.00000 -0.00000 0.00001 0.00001 1.92606 A35 1.92815 0.00000 -0.00000 0.00002 0.00001 1.92817 A36 1.90095 0.00000 0.00000 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A55 2.10433 -0.00000 0.00000 -0.00000 0.00000 2.10433 A56 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 -0.00000 0.00000 0.00000 2.09057 A58 2.09315 -0.00000 -0.00000 0.00000 0.00000 2.09315 A59 2.09946 -0.00000 0.00000 -0.00001 -0.00001 2.09945 A60 2.08837 0.00000 -0.00000 0.00001 0.00001 2.08838 A61 2.09128 -0.00000 0.00000 -0.00001 -0.00000 2.09128 A62 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10353 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08216 0.00000 -0.00000 0.00001 0.00001 2.08216 A65 2.09667 -0.00000 -0.00000 -0.00000 -0.00000 2.09667 A66 2.10533 -0.00001 -0.00000 -0.00001 -0.00001 2.10532 A67 2.12993 0.00001 0.00000 0.00001 0.00001 2.12994 A68 2.04739 -0.00000 -0.00000 0.00000 0.00000 2.04739 A69 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09358 -0.00000 -0.00000 -0.00000 -0.00000 2.09358 A71 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10141 A72 2.06992 0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 0.00000 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-0.93950 D7 -3.03599 0.00000 -0.00001 0.00007 0.00006 -3.03593 D8 0.00754 0.00001 0.00001 0.00011 0.00012 0.00766 D9 3.08047 0.00000 0.00002 0.00001 0.00003 3.08050 D10 -0.00944 -0.00001 -0.00001 -0.00011 -0.00012 -0.00955 D11 3.13808 -0.00000 -0.00000 -0.00004 -0.00004 3.13804 D12 -3.07452 -0.00000 -0.00002 0.00001 -0.00001 -3.07453 D13 0.07299 0.00000 -0.00001 0.00007 0.00006 0.07306 D14 -1.58490 0.00000 0.00001 0.00001 0.00002 -1.58488 D15 2.56054 0.00000 0.00001 0.00000 0.00001 2.56055 D16 0.50626 -0.00000 0.00001 -0.00001 0.00000 0.50626 D17 1.47288 -0.00000 0.00002 -0.00011 -0.00010 1.47278 D18 -0.66487 -0.00000 0.00002 -0.00012 -0.00011 -0.66498 D19 -2.71915 -0.00000 0.00002 -0.00013 -0.00011 -2.71926 D20 -0.00349 -0.00000 -0.00001 -0.00008 -0.00009 -0.00358 D21 3.13144 -0.00000 -0.00000 -0.00004 -0.00004 3.13140 D22 -0.00192 0.00000 0.00000 0.00002 0.00002 -0.00190 D23 -3.13672 -0.00000 -0.00000 -0.00003 -0.00003 -3.13675 D24 0.00670 0.00000 0.00001 0.00005 0.00006 0.00676 D25 -3.14111 -0.00000 -0.00000 -0.00002 -0.00002 -3.14113 D26 -0.00594 -0.00000 -0.00000 -0.00003 -0.00004 -0.00598 D27 -3.12801 -0.00000 -0.00000 0.00002 0.00002 -3.12799 D28 0.01204 -0.00000 -0.00000 0.00000 -0.00000 0.01204 D29 3.13950 0.00000 0.00000 0.00001 0.00001 3.13951 D30 0.92736 -0.00000 0.00000 -0.00004 -0.00004 0.92732 D31 3.05658 -0.00000 0.00000 -0.00004 -0.00004 3.05655 D32 -1.11107 0.00000 0.00000 -0.00003 -0.00003 -1.11110 D33 3.05128 0.00000 0.00000 -0.00002 -0.00002 3.05126 D34 -1.10267 0.00000 0.00000 -0.00002 -0.00002 -1.10269 D35 1.01286 0.00000 0.00000 -0.00002 -0.00001 1.01284 D36 -1.12669 -0.00000 0.00000 -0.00004 -0.00004 -1.12672 D37 1.00254 -0.00000 0.00000 -0.00003 -0.00003 1.00251 D38 3.11807 0.00000 0.00000 -0.00003 -0.00003 3.11804 D39 -0.99899 0.00000 0.00000 -0.00004 -0.00004 -0.99903 D40 1.12406 -0.00000 0.00000 -0.00005 -0.00005 1.12401 D41 -3.09475 -0.00000 -0.00000 -0.00004 -0.00004 -3.09480 D42 -3.11879 0.00000 0.00000 -0.00003 -0.00003 -3.11882 D43 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-0.00000 -0.00160 D116 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14044 0.00000 -0.00000 0.00001 0.00001 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D121 3.13041 0.00000 0.00000 0.00001 0.00001 3.13042 D122 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D123 -0.01023 0.00000 0.00000 -0.00000 0.00000 -0.01023 D124 -3.13905 0.00000 0.00000 -0.00000 -0.00000 -3.13905 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000518 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-3.141373D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963100 7.935304 6.652523 2 9 0 -2.032159 10.792476 2.892831 3 9 0 2.331592 9.568480 -0.072435 4 8 0 1.107727 8.410895 4.417639 5 7 0 1.139550 11.153883 5.063883 6 7 0 2.169609 10.877898 5.888251 7 7 0 2.735839 12.512017 4.433139 8 7 0 -0.479070 7.355630 6.488444 9 7 0 3.706969 4.240011 12.055741 10 6 0 3.099779 11.716805 5.474097 11 6 0 1.497411 12.123593 4.200662 12 6 0 -0.086644 10.387363 5.130802 13 6 0 -0.046775 9.169943 4.171846 14 6 0 -1.327712 8.298777 4.358200 15 6 0 -1.293828 7.069341 3.440534 16 6 0 -1.458057 7.853033 5.791270 17 6 0 -2.195082 7.250940 8.028206 18 6 0 -0.874493 7.014133 7.766947 19 6 0 2.935923 4.712517 11.333163 20 6 0 0.108776 6.431303 8.698242 21 6 0 -0.140683 6.387628 10.075667 22 6 0 0.780888 5.822525 10.942813 23 6 0 1.975671 5.298358 10.436283 24 6 0 2.241009 5.345820 9.063873 25 6 0 1.310282 5.909987 8.204061 26 6 0 0.049460 9.668488 2.734891 27 6 0 1.164500 9.370473 1.952921 28 6 0 1.249272 9.868125 0.661446 29 6 0 0.262423 10.663530 0.101330 30 6 0 -0.854646 10.967637 0.872864 31 6 0 -0.938868 10.468330 2.161513 32 1 0 4.072582 11.761449 5.942106 33 1 0 0.829686 12.506708 3.440923 34 1 0 1.008816 8.009141 5.298371 35 1 0 -2.196708 8.914450 4.110959 36 1 0 -2.751868 7.043359 8.929680 37 1 0 -1.053230 6.814654 10.477967 38 1 0 0.587764 5.791689 12.009104 39 1 0 3.170027 4.939689 8.679994 40 1 0 1.505234 5.945186 7.138498 41 1 0 1.961508 8.760692 2.358352 42 1 0 0.373044 11.032204 -0.911257 43 1 0 -1.659603 11.585336 0.492333 44 1 0 -0.930305 11.037305 4.891294 45 1 0 -0.179750 10.045054 6.163209 46 1 0 -0.400940 6.477057 3.649994 47 1 0 -2.177215 6.448321 3.604619 48 1 0 -1.273965 7.375472 2.392166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813041 0.000000 3 F 8.713558 5.416022 0.000000 4 O 4.668247 4.225619 4.795687 0.000000 5 N 5.451126 3.860546 5.506017 2.818267 0.000000 6 N 5.965541 5.160881 6.104964 3.062090 1.347878 7 N 7.638709 5.297469 5.397038 4.412504 2.188722 8 N 2.556042 5.210799 7.472728 2.814204 4.367612 9 N 9.345575 12.642440 13.318292 9.082562 10.162645 10 C 7.242027 5.818428 5.997452 4.001677 2.080302 11 C 6.591627 3.992512 5.048149 3.739393 1.346681 12 C 4.074583 2.992934 5.795870 2.416930 1.447613 13 C 4.022815 2.865352 4.881535 1.403369 2.477724 14 C 2.840867 2.976925 5.884996 2.438743 3.838880 15 C 3.721993 3.834950 5.632967 2.919241 5.023950 16 C 1.735996 4.167837 7.189383 2.963329 4.262894 17 C 1.717763 6.240280 9.564631 5.028940 5.927896 18 C 2.540231 6.274796 8.846444 4.134973 5.338582 19 C 8.191045 11.527659 12.411013 8.052625 9.166353 20 C 3.985399 7.570087 9.576406 4.820814 6.047630 21 C 4.698857 8.635595 10.918514 6.137216 7.033788 22 C 6.073538 9.869947 11.737655 7.027401 7.944422 23 C 6.757350 10.156362 11.348734 6.831199 7.990554 24 C 6.293075 9.274038 10.065345 5.680360 7.137698 25 C 4.977044 7.951086 9.106483 4.542308 6.114599 26 C 5.237107 2.370956 3.619283 2.352256 2.969663 27 C 6.417402 3.622727 2.345928 2.645534 3.585981 28 C 7.574489 4.074468 1.341561 4.031444 4.587664 29 C 7.795213 3.615828 2.347507 4.941602 5.063273 30 C 6.858942 2.344672 3.606015 4.790957 4.645013 31 C 5.539216 1.354689 4.061547 3.675826 3.635045 32 H 8.040205 6.892376 6.634369 4.726582 3.121392 33 H 6.752580 3.380703 4.820019 4.219830 2.135450 34 H 4.197058 4.772955 5.746897 0.973076 3.156181 35 H 2.829422 2.244526 6.199520 3.356622 4.129618 36 H 2.454716 7.142647 10.642175 6.093041 6.854483 37 H 4.420122 8.620652 11.417160 6.629125 7.276641 38 H 6.774709 10.722793 12.777663 8.047419 8.791684 39 H 7.120365 9.736997 9.936483 5.871118 7.470965 40 H 4.915562 7.350854 8.112255 3.693346 5.618566 41 H 6.585813 4.512559 2.588090 2.256538 3.704440 42 H 8.827878 4.507057 2.584961 5.983992 6.025333 43 H 7.278035 2.555351 4.507362 5.757015 5.377776 44 H 4.105678 2.295185 6.118498 3.357968 2.080307 45 H 3.526686 3.832157 6.739230 2.715711 2.044156 46 H 4.207888 4.675148 5.556988 2.570036 5.122977 47 H 3.481157 4.404471 6.601929 3.911975 5.939083 48 H 4.617059 3.535737 4.887084 3.293494 5.219149 6 7 8 9 10 6 N 0.000000 7 N 2.260158 0.000000 8 N 4.447708 6.414690 0.000000 9 N 9.190372 11.290404 7.630517 0.000000 10 C 1.319282 1.359562 5.732095 9.979437 0.000000 11 C 2.202627 1.318569 5.645697 11.346157 2.086791 12 C 2.430027 3.601014 3.344936 10.006808 3.469663 13 C 3.282608 4.356682 2.974094 10.027493 4.252431 14 C 4.606970 5.854012 2.479448 10.053543 5.703580 15 C 5.700160 6.844429 3.167893 10.355427 6.711042 16 C 4.724317 6.414001 1.300722 8.886789 5.983578 17 C 6.065044 8.057135 2.307926 7.753769 7.382614 18 C 5.265429 7.373975 1.381140 6.861436 6.570170 19 C 8.261127 10.415496 6.489955 1.157538 9.133211 20 C 5.649362 7.878302 2.466404 5.387166 6.875881 21 C 6.560063 8.810258 3.730912 4.830877 7.750818 22 C 7.282440 9.536613 4.876403 3.507835 8.368192 23 C 7.200935 9.415544 5.083655 2.596177 8.190444 24 C 6.379150 8.546515 4.251000 3.510431 7.362976 25 C 5.548113 7.735558 2.869670 4.834084 6.661392 26 C 3.987654 4.264544 4.440475 11.389643 4.582936 27 C 4.332366 4.299987 5.227991 11.612612 4.652877 28 C 5.402421 4.840012 6.576755 12.943952 5.477555 29 C 6.096866 5.319705 7.230992 14.001230 6.166572 30 C 5.857328 5.286989 6.687481 13.824834 6.113108 31 C 4.870211 4.779164 5.350014 12.580600 5.370528 32 H 2.098778 2.151096 6.358244 9.699599 1.080449 33 H 3.230764 2.148939 6.126487 12.281373 3.148185 34 H 3.150423 4.899707 2.014238 8.194415 4.260256 35 H 5.106723 6.113617 3.321541 10.946384 6.145252 36 H 6.940816 8.957680 3.350038 7.703739 8.247662 37 H 6.925470 9.130002 4.066768 5.637167 8.143542 38 H 8.113976 10.352405 5.836243 3.484153 9.171889 39 H 6.637544 8.692782 4.894443 3.489058 7.497468 40 H 5.131877 7.208095 2.519799 5.651065 6.214853 41 H 4.121414 4.356233 4.998828 10.840781 4.443212 42 H 7.034542 6.027870 8.306557 15.013061 6.976856 43 H 6.654267 5.975668 7.432189 14.712794 6.891080 44 H 3.260185 3.978102 4.038469 10.910399 4.128312 45 H 2.507732 4.192816 2.725504 9.139313 3.744989 46 H 5.566410 6.846418 2.972338 9.619557 6.560286 47 H 6.612943 7.848118 3.467471 10.531938 7.687558 48 H 6.028914 6.828484 4.172739 11.314836 6.890219 11 12 13 14 15 11 C 0.000000 12 C 2.527624 0.000000 13 C 3.333075 1.550257 0.000000 14 C 4.757663 2.549383 1.560274 0.000000 15 C 5.823596 3.914533 2.549997 1.534526 0.000000 16 C 5.431621 2.956318 2.519623 1.506442 2.483365 17 C 7.212998 4.762102 4.813451 3.913980 4.678886 18 C 6.667151 4.353004 4.272866 3.670868 4.347037 19 C 10.385852 8.933592 8.947044 8.926923 9.259536 20 C 7.386386 5.330593 5.292693 4.938311 5.478857 21 C 8.372594 6.360228 6.527266 6.144181 6.769008 22 C 9.255996 7.441090 7.598435 7.344055 7.883094 23 C 9.257188 7.635394 7.636925 7.540421 7.922531 24 C 8.375079 6.804716 6.617386 6.602960 6.862036 25 C 7.393992 5.607425 5.359820 5.239845 5.551277 26 C 3.205088 2.505134 1.524024 2.531372 3.009638 27 C 3.569711 3.563475 2.535947 3.625606 3.681247 28 C 4.204136 4.693551 3.806587 4.771760 4.692961 29 C 4.523439 5.049129 4.346897 5.122649 5.146882 30 C 4.235876 4.365385 3.842869 4.415220 4.688552 31 C 3.582384 3.090229 2.554032 3.111847 3.648975 32 H 3.129741 4.454827 5.178690 6.607725 7.554607 33 H 1.081590 2.861289 3.526533 4.816892 5.837317 34 H 4.286304 2.623747 1.931525 2.535187 3.104343 35 H 4.894197 2.768018 2.165916 1.093313 2.160807 36 H 8.138106 5.719900 5.871701 4.950023 5.679549 37 H 8.607854 6.503131 6.806430 6.303135 7.046148 38 H 10.094169 8.299764 8.557912 8.275921 8.865279 39 H 8.629632 7.271851 6.968950 7.084563 7.205092 40 H 6.841320 5.128144 4.648529 4.614654 4.772150 41 H 3.862459 3.811491 2.736686 3.877077 3.824788 42 H 5.346686 6.093736 5.429752 6.175061 6.117257 43 H 4.899813 5.042295 4.687660 5.084934 5.405543 44 H 2.747872 1.091582 2.187526 2.818094 4.240470 45 H 3.314330 1.091654 2.179226 2.761405 4.184375 46 H 5.982503 4.193097 2.765755 2.163129 1.091752 47 H 6.787257 4.713361 3.502534 2.171112 1.092228 48 H 5.787559 4.240442 2.809517 2.172711 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430968 0.000000 18 C 2.224320 1.366854 0.000000 19 C 7.738377 6.610109 5.703911 0.000000 20 C 3.595381 2.535451 1.474388 4.229633 0.000000 21 C 4.715819 3.026212 2.502234 3.721934 1.400514 22 C 5.972791 4.403601 3.774432 2.455334 2.420835 23 C 6.316090 5.196786 4.265287 1.438641 2.790994 24 C 5.538875 4.937711 3.764524 2.456350 2.420409 25 C 4.154598 3.757214 2.486654 3.723966 1.399857 26 C 3.861339 6.237122 5.763755 10.335550 6.785605 27 C 4.890128 7.258671 6.596418 10.621837 7.433211 28 C 6.140466 8.542973 7.946307 11.971242 8.814906 29 C 6.575284 8.973320 8.565767 12.989081 9.583436 30 C 5.852827 8.173710 7.947262 12.763730 9.096320 31 C 4.503829 6.807919 6.584566 11.500545 7.753965 32 H 6.773952 7.998757 7.095111 8.946671 7.191557 33 H 5.693381 7.603650 7.196325 11.290398 8.066577 34 H 2.520472 4.276895 3.260485 7.141442 3.854707 35 H 2.120296 4.255830 4.327320 9.806139 5.703020 36 H 3.489862 1.079702 2.208470 6.600039 2.934529 37 H 4.817389 2.737791 2.724219 4.589519 2.159777 38 H 6.862651 5.071607 4.650641 2.671210 3.405928 39 H 6.184776 5.878019 4.636282 2.673147 3.405364 40 H 3.773062 4.023545 2.683412 4.600169 2.149234 41 H 4.929726 7.190538 6.351871 9.893656 7.003775 42 H 7.640938 10.040281 9.644298 14.015442 10.657420 43 H 6.484554 8.709944 8.627416 13.633712 9.850288 44 H 3.350831 5.077050 4.945544 9.820811 6.065294 45 H 2.564637 3.917506 3.498732 8.054303 4.423667 46 H 2.756060 4.794432 4.178756 8.560335 5.074121 47 H 2.696636 4.495847 4.397977 9.428021 5.583103 48 H 3.437421 5.712173 5.401705 10.235034 6.524571 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.407386 1.399582 0.000000 24 C 2.789543 2.426853 1.398630 0.000000 25 C 2.415853 2.790818 2.408245 1.387016 0.000000 26 C 8.042835 9.093756 9.061995 7.971471 6.754837 27 C 8.750993 9.672292 9.444974 8.241501 7.146535 28 C 10.132788 11.058606 10.814706 9.593516 8.518311 29 C 10.859707 11.884523 11.769942 10.607545 9.452430 30 C 10.304262 11.425892 11.472158 10.405793 9.165871 31 C 8.939970 10.082276 10.183072 9.164840 7.896173 32 H 7.982223 8.432860 8.146545 7.366164 6.854659 33 H 9.077698 10.047837 10.109829 9.213453 8.150778 34 H 5.174284 6.057472 5.889083 4.773949 3.597272 35 H 6.796308 8.068475 8.396105 7.547172 6.170839 36 H 2.926014 4.245410 5.259706 5.275269 4.279265 37 H 1.084868 2.136444 3.387497 3.874164 3.402243 38 H 2.150339 1.084079 2.154862 3.406818 3.874839 39 H 3.873659 3.407012 2.153992 1.084149 2.150963 40 H 3.395844 3.874601 3.393388 2.146548 1.083822 41 H 8.343117 9.149844 8.788681 7.530171 6.536278 42 H 11.939368 12.954770 12.814526 11.633034 10.497836 43 H 11.007433 12.181072 12.313548 11.296797 10.024997 44 H 7.008618 8.169638 8.492768 7.736966 6.502618 45 H 5.355896 6.449588 6.740632 6.029654 4.846034 46 H 6.431563 7.416895 7.286379 6.129410 4.897895 47 H 6.784217 7.936692 8.077159 7.109125 5.797181 48 H 7.829199 8.930153 8.920894 7.809367 6.527182 26 27 28 29 30 26 C 0.000000 27 C 1.394132 0.000000 28 C 2.403867 1.386633 0.000000 29 C 2.823315 2.431898 1.385738 0.000000 30 C 2.443838 2.791847 2.383295 1.391255 0.000000 31 C 1.394741 2.381797 2.720000 2.392814 1.384564 32 H 5.554478 5.485189 6.280217 7.059561 7.113714 33 H 3.027000 3.487437 3.855342 3.856420 3.435206 34 H 3.200816 3.615175 5.001471 5.883206 5.640062 35 H 2.739965 4.020299 4.968241 5.018340 4.062262 36 H 7.287946 8.332381 9.610001 10.006566 9.160333 37 H 8.325594 9.172074 10.535145 11.145375 10.466360 38 H 10.066299 10.689581 12.075772 12.869956 12.364742 39 H 8.212413 8.301054 9.606034 10.714943 10.652954 40 H 5.947606 6.224058 7.576752 8.563241 8.369721 41 H 2.149837 1.082326 2.147831 3.406146 3.874017 42 H 3.906255 3.404596 2.143887 1.083278 2.166675 43 H 3.409439 3.874854 3.382154 2.167209 1.083657 44 H 2.735630 3.974993 4.899913 4.950360 4.019746 45 H 3.456545 4.470860 5.687073 6.109371 5.412430 46 H 3.350449 3.701691 4.811857 5.528076 5.299397 47 H 4.010484 4.736469 5.665522 5.999405 5.443886 48 H 2.669613 3.181049 3.946572 4.291823 3.922723 31 32 33 34 35 31 C 0.000000 32 H 6.409342 0.000000 33 H 2.986579 4.162655 0.000000 34 H 4.436322 4.886806 4.869323 0.000000 35 H 2.792319 7.124780 4.744716 3.536228 0.000000 36 H 7.799069 8.818112 8.532419 5.316191 5.198967 37 H 9.084373 8.445044 9.244719 5.701495 6.801137 38 H 11.008026 9.197307 10.888698 7.080136 8.937875 39 H 9.483643 7.405879 9.496570 5.052500 8.091764 40 H 7.155617 6.469277 7.561878 2.809344 5.629111 41 H 3.371491 5.128788 4.060248 3.180591 4.515090 42 H 3.388360 7.822210 4.617809 6.935603 6.025875 43 H 2.133852 7.911320 3.967325 6.558020 4.529523 44 H 2.788460 5.163087 2.712986 3.618794 2.592144 45 H 4.094996 4.590994 3.806514 2.511090 3.091620 46 H 4.293624 7.293214 6.157503 2.655530 3.062377 47 H 4.447082 8.529545 6.765523 3.931380 2.517648 48 H 3.119497 7.773315 5.644008 3.749487 2.484785 36 37 38 39 40 36 H 0.000000 37 H 2.309733 0.000000 38 H 4.711971 2.466516 0.000000 39 H 6.289404 4.958236 4.298484 0.000000 40 H 4.747340 4.295785 4.958641 2.481686 0.000000 41 H 8.267255 8.877153 10.190151 7.484901 5.566423 42 H 11.068876 12.228508 13.944348 11.701879 9.589483 43 H 9.644244 11.083320 13.086368 11.598610 9.273565 44 H 5.964752 7.004056 8.971301 8.267278 6.075480 45 H 4.824866 5.460365 7.270123 6.604542 4.538643 46 H 5.807120 6.867362 8.445234 6.357374 4.010742 47 H 5.388930 6.974270 8.871958 7.525184 5.128536 48 H 6.710707 8.108232 9.922697 8.075821 5.683075 41 42 43 44 45 41 H 0.000000 42 H 4.286413 0.000000 43 H 4.957125 2.531338 0.000000 44 H 4.467811 5.947129 4.492557 0.000000 45 H 4.550990 7.164365 6.059808 1.779231 0.000000 46 H 3.530509 6.492568 6.135925 4.755724 4.369871 47 H 4.901966 6.921629 6.028530 4.926367 4.844867 48 H 3.519697 5.195857 4.634764 4.446657 4.748130 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775234 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367061 0.0722896 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0935067461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000012 -0.000032 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2917 2801. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 5 cycles NFock= 5 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 -0.000000253 -0.000004383 -0.000000787 2 9 -0.000002675 -0.000001040 -0.000000642 3 9 -0.000000828 0.000005091 0.000003615 4 8 -0.000001163 0.000003182 0.000000247 5 7 -0.000003421 -0.000002158 0.000002474 6 7 -0.000004754 0.000004124 0.000004927 7 7 -0.000006932 0.000002705 0.000003518 8 7 0.000001901 -0.000000716 -0.000001785 9 7 0.000002285 0.000000661 0.000001516 10 6 -0.000002077 0.000001808 0.000000390 11 6 -0.000001645 0.000004686 -0.000000839 12 6 0.000000197 0.000005088 0.000001550 13 6 0.000001390 -0.000006655 0.000002026 14 6 0.000001737 0.000000821 -0.000000552 15 6 0.000000186 -0.000002006 -0.000003174 16 6 0.000001022 -0.000003527 -0.000001869 17 6 0.000000175 -0.000004434 -0.000000484 18 6 -0.000000605 -0.000002096 -0.000001262 19 6 -0.000001800 0.000002926 -0.000002822 20 6 -0.000001007 -0.000000408 -0.000002127 21 6 -0.000000281 -0.000002862 0.000002010 22 6 -0.000003314 0.000000248 -0.000000354 23 6 0.000004451 -0.000001974 0.000001341 24 6 0.000000952 0.000001423 -0.000001869 25 6 0.000004308 -0.000000567 -0.000001143 26 6 0.000002360 0.000000265 -0.000001510 27 6 -0.000000878 0.000002057 0.000002347 28 6 0.000005808 0.000002016 -0.000004566 29 6 -0.000000680 0.000001992 0.000002679 30 6 -0.000000668 0.000000583 0.000000514 31 6 0.000000660 -0.000000683 -0.000003167 32 1 -0.000004339 0.000003636 0.000003823 33 1 -0.000003462 0.000001531 0.000002040 34 1 -0.000000670 0.000001456 -0.000001274 35 1 0.000001789 -0.000002489 -0.000001206 36 1 -0.000000894 -0.000004686 -0.000002156 37 1 -0.000000542 -0.000003718 -0.000001208 38 1 -0.000000912 -0.000002017 -0.000000634 39 1 0.000002785 0.000001993 -0.000000093 40 1 0.000002421 0.000000380 -0.000000003 41 1 0.000001306 0.000002902 0.000001582 42 1 0.000001191 0.000002398 0.000000578 43 1 -0.000000870 -0.000000446 0.000000263 44 1 -0.000001976 -0.000002352 0.000002528 45 1 -0.000002517 -0.000001759 -0.000000241 46 1 0.000004666 -0.000000205 -0.000000435 47 1 0.000004641 -0.000001863 -0.000002193 48 1 0.000002932 -0.000000925 -0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006932 RMS 0.000002473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004488 RMS 0.000000939 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= -3.35D-09 DEPred=-3.14D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.28D-04 DXMaxT set to 3.82D-01 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00147 0.00288 0.00312 0.00616 0.00724 Eigenvalues --- 0.00993 0.01106 0.01246 0.01448 0.01605 Eigenvalues --- 0.01657 0.01795 0.01866 0.02095 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02203 Eigenvalues --- 0.02204 0.02209 0.02216 0.02223 0.02233 Eigenvalues --- 0.02243 0.02265 0.02267 0.02283 0.02362 Eigenvalues --- 0.02443 0.02467 0.02537 0.02928 0.03384 Eigenvalues --- 0.04519 0.04680 0.04841 0.05095 0.05544 Eigenvalues --- 0.05568 0.05677 0.05875 0.06450 0.06652 Eigenvalues --- 0.07011 0.08238 0.08284 0.09464 0.12716 Eigenvalues --- 0.15341 0.15597 0.15971 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16020 0.16056 0.16171 0.16457 0.17120 Eigenvalues --- 0.18757 0.19171 0.20657 0.22011 0.22365 Eigenvalues --- 0.22875 0.23097 0.23466 0.23591 0.24004 Eigenvalues --- 0.24446 0.24674 0.24695 0.24880 0.24994 Eigenvalues --- 0.25005 0.25088 0.25245 0.25981 0.26052 Eigenvalues --- 0.28018 0.28787 0.29021 0.29557 0.30612 Eigenvalues --- 0.31260 0.33151 0.34190 0.34551 0.34565 Eigenvalues --- 0.34615 0.34694 0.34992 0.35081 0.35366 Eigenvalues --- 0.35429 0.35493 0.35545 0.35554 0.35571 Eigenvalues --- 0.35627 0.35738 0.35840 0.36102 0.36402 Eigenvalues --- 0.37772 0.39946 0.40733 0.41992 0.42543 Eigenvalues --- 0.43113 0.43518 0.45501 0.45802 0.46595 Eigenvalues --- 0.46733 0.46966 0.47220 0.47321 0.47663 Eigenvalues --- 0.47782 0.48122 0.50109 0.50568 0.52685 Eigenvalues --- 0.53470 0.53645 0.54563 0.56394 0.60282 Eigenvalues --- 0.64824 0.70468 1.30237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.10618402D-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= 1.47388532D-03 Quartic linear search produced a step of 0.04738. Iteration 1 RMS(Cart)= 0.00008243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 -0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53518 -0.00000 -0.00000 -0.00001 -0.00001 2.53518 R5 2.65198 -0.00000 0.00000 -0.00001 -0.00001 2.65198 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54486 0.00000 -0.00000 0.00000 0.00000 2.54486 R9 2.73559 -0.00000 -0.00000 -0.00001 -0.00001 2.73559 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 -0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92956 0.00000 -0.00000 0.00001 0.00001 2.92957 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94849 -0.00000 -0.00000 -0.00001 -0.00001 2.94848 R22 2.87999 0.00000 0.00000 0.00001 0.00001 2.88000 R23 2.89983 0.00000 0.00000 0.00001 0.00001 2.89984 R24 2.84676 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06311 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71864 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04874 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63453 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00001 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 -0.00000 -0.00000 -0.00000 2.61866 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61645 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.87362 -0.00000 -0.00000 -0.00001 -0.00001 1.87360 A3 1.91389 0.00000 -0.00000 -0.00000 -0.00000 1.91389 A4 2.10671 -0.00000 0.00000 0.00000 0.00000 2.10671 A5 2.26011 0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00001 0.00001 1.78659 A8 1.95544 -0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 -0.00000 -0.00000 -0.00000 2.00815 A10 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15137 0.00000 0.00000 0.00001 0.00001 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14273 0.00000 0.00000 0.00001 0.00001 2.14274 A14 2.21346 0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94491 0.00000 0.00000 0.00001 0.00001 1.94491 A16 1.90630 -0.00000 0.00000 0.00001 0.00001 1.90631 A17 1.85667 0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93022 0.00000 -0.00000 0.00001 0.00001 1.93022 A19 1.91873 -0.00000 -0.00000 -0.00001 -0.00001 1.91871 A20 1.90529 -0.00000 -0.00000 -0.00001 -0.00001 1.90528 A21 1.91513 -0.00000 -0.00000 -0.00001 -0.00001 1.91512 A22 1.93101 0.00000 0.00000 -0.00000 -0.00000 1.93101 A23 1.86515 -0.00000 -0.00000 -0.00001 -0.00001 1.86514 A24 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A25 1.90495 0.00000 0.00000 0.00002 0.00002 1.90497 A26 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92822 0.00000 0.00000 0.00001 0.00001 1.92823 A29 1.88715 -0.00000 -0.00000 -0.00001 -0.00001 1.88714 A30 1.91106 -0.00000 -0.00000 -0.00001 -0.00001 1.91105 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91080 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88913 A33 1.91556 -0.00000 -0.00000 -0.00001 -0.00001 1.91555 A34 1.92606 0.00000 0.00000 0.00001 0.00001 1.92607 A35 1.92817 0.00000 0.00000 0.00001 0.00001 1.92817 A36 1.90095 0.00000 -0.00000 -0.00000 -0.00000 1.90095 A37 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98748 -0.00000 -0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16266 -0.00000 -0.00000 -0.00000 -0.00000 2.16266 A42 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A43 2.11144 0.00000 -0.00000 -0.00000 -0.00000 2.11144 A44 2.24530 0.00000 0.00000 0.00001 0.00001 2.24531 A45 1.99403 0.00000 -0.00000 0.00000 0.00000 1.99403 A46 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09701 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 -0.00000 0.00000 -0.00000 2.09140 A57 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 0.00000 -0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 0.00000 -0.00000 -0.00000 -0.00000 2.09128 A62 2.10353 -0.00000 -0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 -0.00000 -0.00000 -0.00000 2.10434 A64 2.08216 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09667 -0.00000 -0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 -0.00000 -0.00001 -0.00001 2.10531 A67 2.12994 0.00000 0.00000 0.00001 0.00001 2.12996 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 0.00000 -0.00000 0.00000 0.00000 2.08816 A70 2.09358 -0.00000 -0.00000 -0.00001 -0.00001 2.09357 A71 2.10141 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 0.00000 -0.00000 0.00000 0.00000 2.06992 A73 2.07330 0.00000 -0.00000 0.00000 0.00000 2.07331 A74 2.13996 -0.00000 0.00000 -0.00000 -0.00000 2.13996 A75 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 A76 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 -0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 -0.00000 -0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00001 0.00001 2.07965 A82 2.05471 -0.00000 -0.00000 -0.00001 -0.00001 2.05470 A83 2.14877 0.00000 -0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 -0.00000 -0.00000 -0.00000 3.14034 A85 3.14331 0.00000 -0.00000 0.00000 0.00000 3.14331 D1 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12155 -0.00000 -0.00000 -0.00001 -0.00001 3.12154 D3 0.00741 0.00000 -0.00000 0.00000 0.00000 0.00741 D4 -3.11017 0.00000 -0.00000 -0.00000 -0.00001 -3.11017 D5 1.18399 -0.00000 0.00000 0.00004 0.00004 1.18403 D6 -0.93950 0.00000 0.00000 0.00004 0.00005 -0.93945 D7 -3.03593 0.00000 0.00000 0.00005 0.00005 -3.03587 D8 0.00766 -0.00000 0.00001 -0.00004 -0.00003 0.00763 D9 3.08050 -0.00000 0.00000 -0.00005 -0.00005 3.08045 D10 -0.00955 0.00000 -0.00001 0.00001 0.00001 -0.00955 D11 3.13804 0.00000 -0.00000 0.00002 0.00002 3.13805 D12 -3.07453 0.00000 -0.00000 0.00003 0.00002 -3.07451 D13 0.07306 0.00000 0.00000 0.00003 0.00004 0.07309 D14 -1.58488 -0.00000 0.00000 -0.00004 -0.00004 -1.58492 D15 2.56055 -0.00000 0.00000 -0.00006 -0.00006 2.56049 D16 0.50626 -0.00000 0.00000 -0.00006 -0.00006 0.50620 D17 1.47278 0.00000 -0.00000 -0.00006 -0.00006 1.47272 D18 -0.66498 -0.00000 -0.00001 -0.00008 -0.00008 -0.66506 D19 -2.71926 -0.00000 -0.00001 -0.00007 -0.00008 -2.71934 D20 -0.00358 0.00000 -0.00000 0.00005 0.00005 -0.00353 D21 3.13140 0.00000 -0.00000 -0.00000 -0.00000 3.13140 D22 -0.00190 -0.00000 0.00000 -0.00004 -0.00004 -0.00194 D23 -3.13675 0.00000 -0.00000 0.00001 0.00001 -3.13674 D24 0.00676 0.00000 0.00000 0.00002 0.00002 0.00678 D25 -3.14113 0.00000 -0.00000 0.00001 0.00001 -3.14113 D26 -0.00598 0.00000 -0.00000 0.00000 0.00000 -0.00597 D27 -3.12799 -0.00000 0.00000 0.00001 0.00001 -3.12798 D28 0.01204 -0.00000 -0.00000 -0.00000 -0.00000 0.01204 D29 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13952 D30 0.92732 -0.00000 -0.00000 0.00002 0.00001 0.92733 D31 3.05655 -0.00000 -0.00000 0.00001 0.00001 3.05656 D32 -1.11110 0.00000 -0.00000 0.00002 0.00002 -1.11108 D33 3.05126 0.00000 -0.00000 0.00003 0.00003 3.05129 D34 -1.10269 0.00000 -0.00000 0.00003 0.00003 -1.10267 D35 1.01284 0.00000 -0.00000 0.00004 0.00004 1.01288 D36 -1.12672 -0.00000 -0.00000 0.00002 0.00002 -1.12670 D37 1.00251 -0.00000 -0.00000 0.00001 0.00001 1.00252 D38 3.11804 0.00000 -0.00000 0.00003 0.00003 3.11807 D39 -0.99903 0.00000 -0.00000 -0.00002 -0.00002 -0.99905 D40 1.12401 -0.00000 -0.00000 -0.00003 -0.00003 1.12398 D41 -3.09480 0.00000 -0.00000 -0.00002 -0.00002 -3.09482 D42 -3.11882 0.00000 -0.00000 -0.00001 -0.00001 -3.11883 D43 -0.99578 0.00000 -0.00000 -0.00002 -0.00002 -0.99580 D44 1.06860 0.00000 -0.00000 -0.00001 -0.00001 1.06859 D45 1.06103 -0.00000 -0.00000 -0.00004 -0.00004 1.06099 D46 -3.09912 -0.00000 -0.00000 -0.00004 -0.00004 -3.09917 D47 -1.03474 -0.00000 -0.00000 -0.00004 -0.00004 -1.03478 D48 -0.02888 -0.00000 0.00000 0.00001 0.00001 -0.02887 D49 -3.13455 -0.00000 0.00000 0.00000 0.00000 -3.13454 D50 2.04102 0.00000 0.00000 0.00001 0.00001 2.04103 D51 -1.06464 -0.00000 0.00000 -0.00000 -0.00000 -1.06464 D52 -2.12898 0.00000 0.00000 0.00002 0.00002 -2.12896 D53 1.04854 0.00000 0.00000 0.00001 0.00001 1.04855 D54 1.01121 -0.00000 -0.00000 -0.00006 -0.00007 1.01114 D55 3.10633 -0.00000 -0.00000 -0.00007 -0.00007 3.10626 D56 -1.08146 0.00000 -0.00000 -0.00006 -0.00006 -1.08152 D57 -1.12184 0.00000 -0.00000 -0.00007 -0.00007 -1.12191 D58 0.97328 -0.00000 -0.00000 -0.00007 -0.00008 0.97321 D59 3.06867 0.00000 -0.00000 -0.00006 -0.00007 3.06861 D60 3.09285 -0.00000 -0.00000 -0.00007 -0.00007 3.09278 D61 -1.09521 -0.00000 -0.00000 -0.00007 -0.00008 -1.09529 D62 1.00018 -0.00000 -0.00000 -0.00006 -0.00007 1.00011 D63 2.35189 0.00000 0.00001 0.00006 0.00007 2.35196 D64 -0.81086 0.00000 0.00000 0.00006 0.00006 -0.81080 D65 -1.79319 -0.00000 0.00001 0.00006 0.00007 -1.79313 D66 1.32724 0.00000 0.00000 0.00006 0.00006 1.32730 D67 0.28871 0.00000 0.00001 0.00006 0.00007 0.28878 D68 -2.87404 0.00000 0.00000 0.00006 0.00006 -2.87398 D69 -0.01245 -0.00000 0.00000 -0.00000 0.00000 -0.01245 D70 -3.13878 -0.00000 0.00000 -0.00001 -0.00001 -3.13878 D71 3.10278 0.00000 0.00000 0.00001 0.00001 3.10279 D72 -0.02355 0.00000 -0.00000 0.00000 0.00000 -0.02355 D73 2.85475 0.00000 0.00000 0.00005 0.00005 2.85480 D74 -0.28895 0.00000 0.00000 0.00005 0.00005 -0.28890 D75 -0.30282 0.00000 0.00000 0.00006 0.00006 -0.30276 D76 2.83666 0.00000 0.00000 0.00006 0.00006 2.83672 D77 3.12692 -0.00000 -0.00000 -0.00000 -0.00000 3.12692 D78 -0.03484 0.00000 -0.00000 -0.00000 -0.00000 -0.03484 D79 -0.01258 -0.00000 -0.00000 0.00000 -0.00000 -0.01258 D80 3.10885 0.00000 -0.00000 0.00000 -0.00000 3.10885 D81 -3.13032 0.00000 0.00000 0.00000 0.00000 -3.13032 D82 0.00431 -0.00000 0.00000 -0.00000 -0.00000 0.00431 D83 0.00919 0.00000 0.00000 0.00000 0.00000 0.00920 D84 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D85 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D86 3.13876 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11463 -0.00000 0.00000 -0.00000 -0.00000 -3.11463 D88 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D89 3.14007 0.00000 0.00000 0.00000 0.00000 3.14008 D90 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D92 -3.12978 -0.00000 0.00000 -0.00000 -0.00000 -3.12978 D93 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D94 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D95 -0.00540 -0.00000 -0.00000 -0.00000 -0.00000 -0.00540 D96 3.13900 0.00000 -0.00000 -0.00000 -0.00000 3.13900 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D98 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00388 0.00000 0.00000 0.00000 0.00000 0.00388 D101 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D102 0.02457 -0.00000 -0.00000 -0.00001 -0.00001 0.02456 D103 -0.00055 0.00000 -0.00000 0.00001 0.00001 -0.00054 D104 3.13188 0.00000 -0.00000 0.00000 0.00000 3.13188 D105 -0.02307 0.00000 -0.00000 -0.00000 -0.00000 -0.02307 D106 3.10558 -0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12987 -0.00000 -0.00000 -0.00001 -0.00001 -3.12988 D108 -0.00122 -0.00000 -0.00000 -0.00001 -0.00001 -0.00123 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00903 -0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13041 0.00000 0.00000 0.00001 0.00001 -3.13040 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00088 0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D115 -0.00160 -0.00000 -0.00000 -0.00001 -0.00001 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00001 -0.00001 3.13855 D117 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00001 3.14046 D119 -3.14030 0.00000 -0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00159 0.00000 0.00000 0.00001 0.00001 0.00160 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01023 D124 -3.13905 0.00000 -0.00000 0.00001 0.00001 -3.13905 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000445 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-7.672209D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963142 7.935237 6.652535 2 9 0 -2.032142 10.792551 2.892780 3 9 0 2.331606 9.568345 -0.072405 4 8 0 1.107682 8.410898 4.417654 5 7 0 1.139552 11.153894 5.063905 6 7 0 2.169602 10.877926 5.888295 7 7 0 2.735873 12.511968 4.433119 8 7 0 -0.479091 7.355665 6.488457 9 7 0 3.707030 4.240069 12.055707 10 6 0 3.099804 11.716774 5.474092 11 6 0 1.497438 12.123563 4.200648 12 6 0 -0.086644 10.387384 5.130830 13 6 0 -0.046805 9.169965 4.171864 14 6 0 -1.327752 8.298827 4.358225 15 6 0 -1.293908 7.069402 3.440538 16 6 0 -1.458091 7.853048 5.791287 17 6 0 -2.195110 7.250864 8.028206 18 6 0 -0.874510 7.014116 7.766948 19 6 0 2.935973 4.712565 11.333134 20 6 0 0.108777 6.431304 8.698234 21 6 0 -0.140720 6.387524 10.075651 22 6 0 0.780867 5.822439 10.942789 23 6 0 1.975707 5.298393 10.436264 24 6 0 2.241082 5.345962 9.063864 25 6 0 1.310340 5.910111 8.204058 26 6 0 0.049450 9.668490 2.734896 27 6 0 1.164484 9.370418 1.952942 28 6 0 1.249290 9.868042 0.661456 29 6 0 0.262479 10.663477 0.101318 30 6 0 -0.854590 10.967637 0.872834 31 6 0 -0.938847 10.468354 2.161488 32 1 0 4.072604 11.761413 5.942106 33 1 0 0.829727 12.506676 3.440895 34 1 0 1.008735 8.009122 5.298370 35 1 0 -2.196734 8.914526 4.111007 36 1 0 -2.751898 7.043243 8.929670 37 1 0 -1.053311 6.814455 10.477951 38 1 0 0.587710 5.791521 12.009073 39 1 0 3.170143 4.939924 8.679988 40 1 0 1.505326 5.945386 7.138504 41 1 0 1.961465 8.760619 2.358398 42 1 0 0.373128 11.032133 -0.911273 43 1 0 -1.659522 11.585358 0.492285 44 1 0 -0.930308 11.037332 4.891354 45 1 0 -0.179734 10.045057 6.163233 46 1 0 -0.400989 6.477140 3.649939 47 1 0 -2.177266 6.448356 3.604675 48 1 0 -1.274117 7.375540 2.392170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813187 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668250 4.225637 4.795654 0.000000 5 N 5.451201 3.860570 5.506054 2.818277 0.000000 6 N 5.965613 5.160916 6.105013 3.062138 1.347879 7 N 7.638786 5.297453 5.397045 4.412485 2.188720 8 N 2.556039 5.210859 7.472676 2.814177 4.367596 9 N 9.345573 12.642482 13.318161 9.082526 10.162589 10 C 7.242104 5.818439 5.997458 4.001679 2.080306 11 C 6.591707 3.992499 5.048164 3.739370 1.346683 12 C 4.074660 2.992991 5.795896 2.416926 1.447610 13 C 4.022848 2.865381 4.881533 1.403365 2.477731 14 C 2.840873 2.976971 5.884985 2.438735 3.838877 15 C 3.721953 3.834954 5.632924 2.919246 5.023955 16 C 1.735996 4.167921 7.189362 2.963318 4.262912 17 C 1.717764 6.240410 9.564610 5.028936 5.927958 18 C 2.540229 6.274887 8.846395 4.134955 5.338600 19 C 8.191043 11.527705 12.410889 8.052589 9.166301 20 C 3.985397 7.570160 9.576330 4.820785 6.047619 21 C 4.698852 8.635704 10.918473 6.137221 7.033845 22 C 6.073533 9.870040 11.737593 7.027398 7.944454 23 C 6.757350 10.156416 11.348624 6.831166 7.990512 24 C 6.293076 9.274053 10.065193 5.680290 7.137585 25 C 4.977049 7.951107 9.106344 4.542232 6.114490 26 C 5.237153 2.370963 3.619282 2.352246 2.969685 27 C 6.417414 3.622730 2.345928 2.645507 3.586014 28 C 7.574519 4.074471 1.341558 4.031419 4.587702 29 C 7.795279 3.615827 2.347505 4.941582 5.063303 30 C 6.859037 2.344667 3.606014 4.790947 4.645038 31 C 5.539310 1.354690 4.061546 3.675824 3.635070 32 H 8.040277 6.892388 6.634377 4.726592 3.121396 33 H 6.752669 3.380673 4.820031 4.219800 2.135456 34 H 4.197026 4.772974 5.746859 0.973075 3.156213 35 H 2.829444 2.244581 6.199538 3.356611 4.129599 36 H 2.454714 7.142787 10.642156 6.093039 6.854558 37 H 4.420115 8.620800 11.417162 6.629157 7.276763 38 H 6.774701 10.722907 12.777624 8.047432 8.791754 39 H 7.120369 9.736981 9.936288 5.871023 7.470795 40 H 4.915575 7.350841 8.112076 3.693223 5.618390 41 H 6.585789 4.512561 2.588094 2.256498 3.704467 42 H 8.827947 4.507054 2.584959 5.983970 6.025362 43 H 7.278151 2.555340 4.507363 5.757007 5.377796 44 H 4.105748 2.295269 6.118571 3.357968 2.080308 45 H 3.526771 3.832236 6.739233 2.715688 2.044152 46 H 4.207881 4.675118 5.556839 2.569999 5.122948 47 H 3.481073 4.404530 6.601907 3.911954 5.939084 48 H 4.617009 3.535701 4.887102 3.293557 5.219188 6 7 8 9 10 6 N 0.000000 7 N 2.260154 0.000000 8 N 4.447706 6.414661 0.000000 9 N 9.190310 11.290319 7.630519 0.000000 10 C 1.319283 1.359560 5.732077 9.979354 0.000000 11 C 2.202628 1.318568 5.645670 11.346089 2.086795 12 C 2.430026 3.601008 3.344920 10.006766 3.469662 13 C 3.282639 4.356665 2.974082 10.027469 4.252432 14 C 4.606989 5.853991 2.479449 10.053545 5.703575 15 C 5.700199 6.844405 3.167915 10.355464 6.711045 16 C 4.724346 6.414007 1.300721 8.886790 5.983594 17 C 6.065105 8.057199 2.307927 7.753767 7.382680 18 C 5.265452 7.373985 1.381141 6.861435 6.570187 19 C 8.261069 10.415418 6.489956 1.157538 9.133135 20 C 5.649354 7.878281 2.466403 5.387166 6.875865 21 C 6.560125 8.810322 3.730918 4.830876 7.750887 22 C 7.282475 9.536648 4.876407 3.507836 8.368232 23 C 7.200889 9.415480 5.083658 2.596175 8.190382 24 C 6.379026 8.546360 4.250996 3.510431 7.362820 25 C 5.547998 7.735415 2.869665 4.834083 6.661249 26 C 3.987694 4.264528 4.440466 11.389607 4.582938 27 C 4.332418 4.299986 5.227950 11.612531 4.652887 28 C 5.402470 4.840012 6.576723 12.943860 5.477561 29 C 6.096901 5.319690 7.230982 14.001161 6.166567 30 C 5.857357 5.286967 6.687493 13.824804 6.113102 31 C 4.870245 4.779146 5.350035 12.580591 5.370531 32 H 2.098777 2.151099 6.358227 9.699504 1.080449 33 H 3.230767 2.148936 6.126463 12.281313 3.148187 34 H 3.150502 4.899724 2.014185 8.194398 4.260298 35 H 5.106719 6.113588 3.321538 10.946380 6.145234 36 H 6.940886 8.957764 3.350041 7.703742 8.247746 37 H 6.925598 9.130146 4.066780 5.637164 8.143691 38 H 8.114051 10.352492 5.836250 3.484154 9.171980 39 H 6.637357 8.692545 4.894438 3.489057 7.497227 40 H 5.131689 7.207868 2.519793 5.651061 6.214624 41 H 4.121466 4.356237 4.998759 10.840671 4.443222 42 H 7.034573 6.027852 8.306546 15.012981 6.976846 43 H 6.654290 5.975640 7.432214 14.712780 6.891071 44 H 3.260175 3.978117 4.038441 10.910345 4.128320 45 H 2.507716 4.192817 2.725475 9.139260 3.744987 46 H 5.566425 6.846344 2.972389 9.619628 6.560248 47 H 6.612962 7.848098 3.467450 10.531924 7.687550 48 H 6.028996 6.828499 4.172772 11.314899 6.890265 11 12 13 14 15 11 C 0.000000 12 C 2.527622 0.000000 13 C 3.333055 1.550262 0.000000 14 C 4.757640 2.549380 1.560268 0.000000 15 C 5.823567 3.914535 2.549995 1.534529 0.000000 16 C 5.431628 2.956337 2.519629 1.506444 2.483360 17 C 7.213065 4.762160 4.813475 3.913988 4.678866 18 C 6.667165 4.353020 4.272869 3.670872 4.347042 19 C 10.385790 8.933552 8.947020 8.926924 9.259570 20 C 7.386371 5.330584 5.292683 4.938313 5.478874 21 C 8.372656 6.360272 6.527289 6.144191 6.769012 22 C 9.256031 7.441113 7.598447 7.344063 7.883107 23 C 9.257138 7.635361 7.636906 7.540424 7.922565 24 C 8.374948 6.804631 6.617333 6.602956 6.862084 25 C 7.393869 5.607341 5.359765 5.239840 5.551323 26 C 3.205071 2.505161 1.524030 2.531374 3.009618 27 C 3.569713 3.563497 2.535944 3.625593 3.681210 28 C 4.204144 4.693585 3.806591 4.771758 4.692925 29 C 4.523437 5.049169 4.346905 5.122661 5.146855 30 C 4.235865 4.365429 3.842882 4.415244 4.688533 31 C 3.582370 3.090275 2.554048 3.111872 3.648960 32 H 3.129746 4.454826 5.178696 6.607725 7.554619 33 H 1.081590 2.861296 3.526508 4.816866 5.837275 34 H 4.286310 2.623748 1.931512 2.535147 3.104316 35 H 4.894166 2.768001 2.165906 1.093313 2.160812 36 H 8.138191 5.719968 5.871728 4.950029 5.679523 37 H 8.607990 6.503228 6.806484 6.303152 7.046138 38 H 10.094249 8.299815 8.557940 8.275932 8.865284 39 H 8.629433 7.271726 6.968873 7.084555 7.205156 40 H 6.841121 5.128008 4.648438 4.614647 4.772219 41 H 3.862461 3.811495 2.736671 3.877048 3.824748 42 H 5.346684 6.093776 5.429760 6.175076 6.117230 43 H 4.899798 5.042340 4.687673 5.084963 5.405528 44 H 2.747894 1.091581 2.187533 2.818084 4.240465 45 H 3.314338 1.091654 2.179222 2.761398 4.184373 46 H 5.982425 4.193073 2.765712 2.163123 1.091754 47 H 6.787239 4.713363 3.502531 2.171118 1.092227 48 H 5.787559 4.240467 2.809550 2.172719 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738378 6.610107 5.703911 0.000000 20 C 3.595382 2.535451 1.474387 4.229633 0.000000 21 C 4.715824 3.026203 2.502234 3.721933 1.400515 22 C 5.972795 4.403593 3.774432 2.455335 2.420836 23 C 6.316093 5.196787 4.265289 1.438639 2.790996 24 C 5.538873 4.937716 3.764524 2.456349 2.420408 25 C 4.154597 3.757223 2.486657 3.723965 1.399859 26 C 3.861351 6.237154 5.763761 10.335516 6.785594 27 C 4.890112 7.258664 6.596386 10.621759 7.433160 28 C 6.140462 8.542980 7.946284 11.971155 8.814859 29 C 6.575304 8.973362 8.565773 12.989019 9.583417 30 C 5.852868 8.173784 7.947297 12.763705 9.096333 31 C 4.503874 6.807996 6.584609 11.500540 7.753988 32 H 6.773968 7.998819 7.095126 8.946584 7.191538 33 H 5.693391 7.603724 7.196344 11.290344 8.066568 34 H 2.520427 4.276866 3.260449 7.141422 3.854674 35 H 2.120300 4.255846 4.327325 9.806135 5.703019 36 H 3.489866 1.079702 2.208474 6.600043 2.934535 37 H 4.817400 2.737774 2.724220 4.589516 2.159779 38 H 6.862657 5.071595 4.650640 2.671212 3.405929 39 H 6.184774 5.878027 4.636284 2.673146 3.405365 40 H 3.773063 4.023564 2.683420 4.600165 2.149238 41 H 4.929682 7.190493 6.351805 9.893547 7.003690 42 H 7.640959 10.040325 9.644303 14.015371 10.657398 43 H 6.484608 8.710040 8.627469 13.633703 9.850318 44 H 3.350835 5.077096 4.945545 9.820760 6.065272 45 H 2.564652 3.917572 3.498745 8.054252 4.423650 46 H 2.756077 4.794449 4.178795 8.560405 5.074175 47 H 2.696599 4.495772 4.397928 9.428004 5.583067 48 H 3.437420 5.712151 5.401717 10.235093 6.524601 21 22 23 24 25 21 C 0.000000 22 C 1.385847 0.000000 23 C 2.407386 1.399584 0.000000 24 C 2.789542 2.426854 1.398631 0.000000 25 C 2.415855 2.790820 2.408247 1.387015 0.000000 26 C 8.042859 9.093766 9.061969 7.971407 6.754775 27 C 8.750977 9.672262 9.444904 8.241390 7.146429 28 C 10.132778 11.058577 10.814631 9.593400 8.518204 29 C 10.859727 11.884523 11.769893 10.607453 9.452349 30 C 10.304314 11.425926 11.472145 10.405738 9.165825 31 C 8.940031 10.082321 10.183076 9.164804 7.896143 32 H 7.982291 8.432899 8.146475 7.365993 6.854507 33 H 9.077762 10.047877 10.109787 9.213334 8.150667 34 H 5.174286 6.057473 5.889061 4.773892 3.597199 35 H 6.796316 8.068480 8.396104 7.547162 6.170831 36 H 2.926002 4.245402 5.259712 5.275284 4.279285 37 H 1.084868 2.136440 3.387496 3.874163 3.402246 38 H 2.150338 1.084079 2.154864 3.406820 3.874842 39 H 3.873659 3.407013 2.153992 1.084150 2.150962 40 H 3.395848 3.874602 3.393387 2.146545 1.083822 41 H 8.343066 9.149780 8.788579 7.530029 6.536138 42 H 11.939386 12.954766 12.814469 11.632934 10.497749 43 H 11.007504 12.181124 12.313551 11.296758 10.024967 44 H 7.008644 8.169644 8.492724 7.736875 6.502531 45 H 5.355939 6.449606 6.740589 6.029553 4.845933 46 H 6.431605 7.416946 7.286449 6.129493 4.897976 47 H 6.784154 7.936639 8.077141 7.109136 5.797192 48 H 7.829217 8.930183 8.920949 7.809437 6.527246 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403870 1.386636 0.000000 29 C 2.823317 2.431898 1.385737 0.000000 30 C 2.443839 2.791846 2.383296 1.391256 0.000000 31 C 1.394744 2.381796 2.720002 2.392814 1.384562 32 H 5.554484 5.485203 6.280224 7.059556 7.113709 33 H 3.026973 3.487432 3.855347 3.856414 3.435186 34 H 3.200801 3.615144 5.001442 5.883184 5.640050 35 H 2.739978 4.020306 4.968266 5.018382 4.062312 36 H 7.287982 8.332377 9.610013 10.006616 9.160417 37 H 8.325653 9.172096 10.535176 11.145438 10.466456 38 H 10.066328 10.689571 12.075766 12.869979 12.364798 39 H 8.212319 8.300909 9.605878 10.714810 10.652862 40 H 5.947507 6.223911 7.576604 8.563121 8.369637 41 H 2.149833 1.082326 2.147834 3.406147 3.874016 42 H 3.906257 3.404596 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382156 2.167212 1.083657 44 H 2.735684 3.975050 4.899992 4.950450 4.019838 45 H 3.456562 4.470862 5.687090 6.109404 5.412477 46 H 3.350360 3.701562 4.811722 5.527958 5.299305 47 H 4.010491 4.736450 5.665517 5.999426 5.443925 48 H 2.669628 3.181074 3.946584 4.291814 3.922696 31 32 33 34 35 31 C 0.000000 32 H 6.409346 0.000000 33 H 2.986552 4.162659 0.000000 34 H 4.436319 4.886858 4.869317 0.000000 35 H 2.792361 7.124766 4.744687 3.536187 0.000000 36 H 7.799155 8.818191 8.532513 5.316166 5.198983 37 H 9.084472 8.445193 9.244856 5.701520 6.801154 38 H 11.008091 9.197401 10.888781 7.080152 8.937883 39 H 9.483574 7.405616 9.496388 5.052426 8.091751 40 H 7.155551 6.469038 7.561697 2.809217 5.629101 41 H 3.371489 5.128805 4.060243 3.180546 4.515079 42 H 3.388360 7.822198 4.617805 6.935579 6.025922 43 H 2.133849 7.911310 3.967303 6.558011 4.529579 44 H 2.788544 5.163091 2.713029 3.618785 2.592119 45 H 4.095045 4.590987 3.806534 2.511072 3.091605 46 H 4.293549 7.293189 6.157407 2.655488 3.062374 47 H 4.447117 8.529539 6.765506 3.931309 2.517687 48 H 3.119474 7.773375 5.643983 3.749511 2.484774 36 37 38 39 40 36 H 0.000000 37 H 2.309700 0.000000 38 H 4.711955 2.466512 0.000000 39 H 6.289424 4.958236 4.298486 0.000000 40 H 4.747370 4.295790 4.958643 2.481682 0.000000 41 H 8.267211 8.877137 10.190106 7.484725 5.566238 42 H 11.068929 12.228572 13.944368 11.701735 9.589357 43 H 9.644354 11.083435 13.086444 11.598532 9.273499 44 H 5.964807 7.004133 8.971334 8.267154 6.075352 45 H 4.824943 5.460469 7.270171 6.604401 4.538489 46 H 5.807134 6.867391 8.445278 6.357469 4.010846 47 H 5.388846 6.974183 8.871890 7.525222 5.128588 48 H 6.710675 8.108232 9.922719 8.075911 5.683162 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467845 5.947223 4.492649 0.000000 45 H 4.550965 7.164399 6.059864 1.779226 0.000000 46 H 3.530374 6.492447 6.135844 4.755696 4.369855 47 H 4.901924 6.921655 6.028583 4.926372 4.844854 48 H 3.519741 5.195847 4.634725 4.446667 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775234 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367028 0.0722901 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0916946774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000000 -0.000032 0.000037 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2367. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2367. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3025 2459. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 5 cycles NFock= 5 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 -0.000000955 -0.000004114 -0.000001467 2 9 -0.000000573 -0.000002587 0.000000821 3 9 0.000000866 0.000004477 0.000002471 4 8 0.000000669 0.000001828 0.000002024 5 7 -0.000001155 0.000000293 0.000002987 6 7 -0.000003393 -0.000001047 0.000000769 7 7 -0.000004257 0.000001741 -0.000000717 8 7 0.000001482 -0.000001424 -0.000001286 9 7 0.000002141 0.000000820 0.000001286 10 6 -0.000007248 0.000005668 0.000005261 11 6 -0.000000804 0.000004884 0.000001157 12 6 -0.000002203 0.000002413 0.000000984 13 6 0.000002843 -0.000003098 -0.000000602 14 6 -0.000001038 -0.000001130 -0.000001451 15 6 0.000002660 -0.000001691 -0.000002756 16 6 0.000001277 -0.000001881 -0.000001295 17 6 0.000000418 -0.000003935 -0.000002117 18 6 0.000000060 -0.000002090 -0.000000947 19 6 -0.000000669 0.000002211 -0.000001500 20 6 0.000000040 -0.000001086 -0.000001628 21 6 -0.000000372 -0.000002277 0.000000392 22 6 -0.000001427 -0.000000839 0.000000070 23 6 0.000002192 -0.000000704 -0.000000104 24 6 0.000002289 0.000000677 -0.000000718 25 6 0.000002240 0.000000052 -0.000000654 26 6 -0.000001036 0.000001881 0.000000291 27 6 0.000000259 0.000002913 0.000000610 28 6 0.000003879 0.000002349 -0.000001295 29 6 -0.000000903 0.000001904 0.000002224 30 6 -0.000000284 0.000000548 -0.000000558 31 6 0.000000352 -0.000000991 -0.000000206 32 1 -0.000004363 0.000003785 0.000003269 33 1 -0.000003717 0.000000944 0.000002193 34 1 0.000001146 0.000000564 0.000000547 35 1 0.000000480 -0.000002367 -0.000001308 36 1 -0.000000570 -0.000004811 -0.000002303 37 1 -0.000000697 -0.000003714 -0.000001369 38 1 -0.000000780 -0.000002026 -0.000000899 39 1 0.000002334 0.000002139 0.000000084 40 1 0.000002180 0.000000561 -0.000000100 41 1 0.000001401 0.000002910 0.000000957 42 1 0.000000953 0.000002454 0.000000561 43 1 -0.000000556 -0.000000517 0.000000053 44 1 -0.000002802 -0.000001506 0.000000842 45 1 -0.000002387 -0.000001514 -0.000000414 46 1 0.000003381 -0.000000230 -0.000000913 47 1 0.000003800 -0.000001932 -0.000002114 48 1 0.000002848 -0.000000505 -0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007248 RMS 0.000002121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003944 RMS 0.000000720 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= -5.98D-10 DEPred=-7.67D-10 R= 7.79D-01 Trust test= 7.79D-01 RLast= 3.75D-04 DXMaxT set to 3.82D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00266 0.00311 0.00451 0.00710 Eigenvalues --- 0.00986 0.01106 0.01243 0.01451 0.01612 Eigenvalues --- 0.01670 0.01795 0.01867 0.02097 0.02100 Eigenvalues --- 0.02151 0.02157 0.02185 0.02186 0.02203 Eigenvalues --- 0.02204 0.02209 0.02216 0.02222 0.02233 Eigenvalues --- 0.02243 0.02263 0.02267 0.02286 0.02362 Eigenvalues --- 0.02446 0.02482 0.02659 0.03034 0.03728 Eigenvalues --- 0.04568 0.04797 0.04951 0.05414 0.05519 Eigenvalues --- 0.05613 0.05673 0.05882 0.06504 0.06912 Eigenvalues --- 0.07118 0.08253 0.08377 0.09455 0.12702 Eigenvalues --- 0.15523 0.15556 0.15971 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16026 0.16066 0.16156 0.16586 0.17157 Eigenvalues --- 0.19057 0.19135 0.20577 0.22011 0.22316 Eigenvalues --- 0.22860 0.23141 0.23351 0.23555 0.24000 Eigenvalues --- 0.24476 0.24672 0.24683 0.24883 0.24975 Eigenvalues --- 0.25008 0.25094 0.25335 0.25986 0.26151 Eigenvalues --- 0.28237 0.28986 0.29368 0.30355 0.30818 Eigenvalues --- 0.32937 0.33185 0.34435 0.34560 0.34609 Eigenvalues --- 0.34699 0.34809 0.35098 0.35214 0.35362 Eigenvalues --- 0.35441 0.35493 0.35545 0.35556 0.35584 Eigenvalues --- 0.35659 0.35779 0.35861 0.36103 0.36524 Eigenvalues --- 0.37893 0.39921 0.40817 0.42004 0.42539 Eigenvalues --- 0.43010 0.43692 0.45780 0.45804 0.46672 Eigenvalues --- 0.46904 0.47059 0.47300 0.47448 0.47661 Eigenvalues --- 0.48042 0.48658 0.49389 0.50270 0.53013 Eigenvalues --- 0.53208 0.53728 0.54244 0.56345 0.60400 Eigenvalues --- 0.64876 0.73452 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.91909162D-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= 1.54445836D-03 Quartic linear search produced a step of -0.18539. Iteration 1 RMS(Cart)= 0.00004843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 -0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 0.00000 2.56000 R4 2.53518 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54486 0.00000 -0.00000 0.00000 0.00000 2.54486 R9 2.73559 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 -0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92957 0.00000 -0.00000 0.00001 0.00001 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00001 -0.00000 2.94848 R22 2.88000 0.00000 -0.00000 0.00001 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 -0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 -0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 -0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R48 2.62909 -0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 0.00000 0.00000 1.56162 A2 1.87360 0.00000 0.00000 -0.00001 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10671 -0.00000 -0.00000 -0.00000 -0.00000 2.10671 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A7 1.78659 -0.00000 -0.00000 0.00000 0.00000 1.78659 A8 1.95544 -0.00000 -0.00000 0.00000 0.00000 1.95544 A9 2.00815 0.00000 0.00000 -0.00000 0.00000 2.00815 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92696 A13 2.14274 -0.00000 -0.00000 0.00000 0.00000 2.14274 A14 2.21346 0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94491 -0.00000 -0.00000 0.00000 0.00000 1.94491 A16 1.90631 0.00000 -0.00000 0.00001 0.00001 1.90631 A17 1.85667 0.00000 0.00000 -0.00000 0.00000 1.85667 A18 1.93022 0.00000 -0.00000 0.00000 0.00000 1.93022 A19 1.91871 -0.00000 0.00000 -0.00001 -0.00001 1.91871 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93101 0.00000 0.00000 0.00001 0.00001 1.93101 A23 1.86514 0.00000 0.00000 0.00001 0.00001 1.86515 A24 1.92141 0.00000 0.00000 -0.00001 -0.00001 1.92140 A25 1.90497 -0.00000 -0.00000 0.00000 -0.00000 1.90497 A26 1.92528 -0.00000 -0.00000 -0.00001 -0.00001 1.92527 A27 1.93669 -0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 -0.00000 0.00001 0.00001 1.92824 A29 1.88714 0.00000 0.00000 -0.00001 -0.00001 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A32 1.88913 -0.00000 -0.00000 0.00000 0.00000 1.88913 A33 1.91555 -0.00000 0.00000 -0.00001 -0.00001 1.91554 A34 1.92607 -0.00000 -0.00000 0.00000 0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A38 1.89467 0.00000 -0.00000 0.00000 0.00000 1.89467 A39 1.98747 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0.00000 2.09057 A58 2.09316 -0.00000 -0.00000 0.00000 0.00000 2.09316 A59 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 -0.00000 0.00000 0.00000 2.08838 A61 2.09128 0.00000 0.00000 -0.00000 0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 -0.00000 0.00000 0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10531 0.00000 0.00000 0.00001 0.00001 2.10532 A67 2.12996 -0.00000 -0.00000 -0.00000 -0.00001 2.12995 A68 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 -0.00000 -0.00000 0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A72 2.06992 0.00000 -0.00000 0.00000 0.00000 2.06992 A73 2.07331 0.00000 -0.00000 0.00000 0.00000 2.07331 A74 2.13996 -0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 A76 2.09491 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D118 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D119 -3.14030 -0.00000 -0.00000 0.00000 0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00160 0.00000 -0.00000 0.00001 0.00000 0.00161 D123 -0.01023 -0.00000 -0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13905 0.00000 -0.00000 0.00001 0.00001 -3.13904 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.531284D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963146 7.935219 6.652534 2 9 0 -2.032117 10.792566 2.892815 3 9 0 2.331562 9.568299 -0.072446 4 8 0 1.107695 8.410903 4.417670 5 7 0 1.139569 11.153908 5.063898 6 7 0 2.169599 10.877970 5.888322 7 7 0 2.735917 12.511929 4.433070 8 7 0 -0.479087 7.355678 6.488469 9 7 0 3.707024 4.240070 12.055716 10 6 0 3.099807 11.716809 5.474114 11 6 0 1.497483 12.123527 4.200595 12 6 0 -0.086625 10.387399 5.130828 13 6 0 -0.046787 9.169970 4.171871 14 6 0 -1.327743 8.298849 4.358236 15 6 0 -1.293926 7.069430 3.440537 16 6 0 -1.458086 7.853058 5.791295 17 6 0 -2.195118 7.250837 8.028203 18 6 0 -0.874513 7.014109 7.766952 19 6 0 2.935969 4.712568 11.333143 20 6 0 0.108774 6.431300 8.698239 21 6 0 -0.140757 6.387454 10.075649 22 6 0 0.780829 5.822372 10.942788 23 6 0 1.975704 5.298394 10.436272 24 6 0 2.241113 5.346029 9.063880 25 6 0 1.310371 5.910174 8.204073 26 6 0 0.049459 9.668485 2.734896 27 6 0 1.164473 9.370395 1.952923 28 6 0 1.249264 9.868013 0.661432 29 6 0 0.262453 10.663460 0.101311 30 6 0 -0.854600 10.967635 0.872845 31 6 0 -0.938840 10.468355 2.161501 32 1 0 4.072596 11.761464 5.942151 33 1 0 0.829794 12.506604 3.440805 34 1 0 1.008737 8.009125 5.298385 35 1 0 -2.196714 8.914567 4.111026 36 1 0 -2.751914 7.043201 8.929659 37 1 0 -1.053377 6.814329 10.477944 38 1 0 0.587645 5.791403 12.009065 39 1 0 3.170200 4.940043 8.680012 40 1 0 1.505384 5.945497 7.138526 41 1 0 1.961454 8.760588 2.358369 42 1 0 0.373090 11.032113 -0.911282 43 1 0 -1.659531 11.585366 0.492310 44 1 0 -0.930294 11.037342 4.891356 45 1 0 -0.179713 10.045073 6.163232 46 1 0 -0.400996 6.477173 3.649907 47 1 0 -2.177274 6.448378 3.604699 48 1 0 -1.274170 7.375575 2.392170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813183 0.000000 3 F 8.713565 5.416021 0.000000 4 O 4.668258 4.225627 4.795681 0.000000 5 N 5.451237 3.860539 5.506090 2.818280 0.000000 6 N 5.965641 5.160889 6.105098 3.062169 1.347879 7 N 7.638822 5.297428 5.397048 4.412455 2.188719 8 N 2.556038 5.210837 7.472686 2.814175 4.367608 9 N 9.345570 12.642457 13.318192 9.082516 10.162603 10 C 7.242134 5.818417 5.997551 4.001700 2.080305 11 C 6.591748 3.992470 5.048143 3.739337 1.346684 12 C 4.074696 2.992959 5.795913 2.416927 1.447608 13 C 4.022866 2.865368 4.881540 1.403364 2.477733 14 C 2.840875 2.976949 5.884977 2.438739 3.838873 15 C 3.721936 3.834927 5.632899 2.919268 5.023958 16 C 1.735997 4.167902 7.189363 2.963321 4.262925 17 C 1.717763 6.240403 9.564620 5.028944 5.928002 18 C 2.540228 6.274870 8.846409 4.134957 5.338629 19 C 8.191040 11.527679 12.410918 8.052578 9.166315 20 C 3.985395 7.570139 9.576349 4.820782 6.047644 21 C 4.698848 8.635702 10.918514 6.137238 7.033915 22 C 6.073528 9.870033 11.737636 7.027410 7.944514 23 C 6.757349 10.156392 11.348651 6.831158 7.990530 24 C 6.293076 9.274013 10.065197 5.680260 7.137557 25 C 4.977050 7.951066 9.106342 4.542198 6.114459 26 C 5.237163 2.370960 3.619282 2.352256 2.969692 27 C 6.417422 3.622728 2.345928 2.645530 3.586043 28 C 7.574522 4.074473 1.341556 4.031444 4.587730 29 C 7.795274 3.615828 2.347505 4.941600 5.063313 30 C 6.859032 2.344669 3.606014 4.790957 4.645034 31 C 5.539311 1.354691 4.061544 3.675829 3.635063 32 H 8.040302 6.892368 6.634497 4.726621 3.121394 33 H 6.752714 3.380644 4.819945 4.219747 2.135458 34 H 4.197026 4.772955 5.746887 0.973075 3.156225 35 H 2.829452 2.244552 6.199523 3.356610 4.129576 36 H 2.454712 7.142782 10.642167 6.093047 6.854608 37 H 4.420110 8.620817 11.417218 6.629192 7.276870 38 H 6.774695 10.722911 12.777680 8.047454 8.791839 39 H 7.120371 9.736929 9.936276 5.870975 7.470733 40 H 4.915582 7.350786 8.112051 3.693161 5.618313 41 H 6.585800 4.512557 2.588096 2.256525 3.704505 42 H 8.827941 4.507057 2.584958 5.983989 6.025372 43 H 7.278141 2.555342 4.507364 5.757014 5.377782 44 H 4.105776 2.295233 6.118588 3.357970 2.080311 45 H 3.526811 3.832202 6.739249 2.715680 2.044151 46 H 4.207883 4.675079 5.556783 2.570004 5.122944 47 H 3.481033 4.404522 6.601886 3.911962 5.939084 48 H 4.616984 3.535669 4.887092 3.293606 5.219202 6 7 8 9 10 6 N 0.000000 7 N 2.260154 0.000000 8 N 4.447725 6.414658 0.000000 9 N 9.190329 11.290325 7.630517 0.000000 10 C 1.319283 1.359560 5.732091 9.979370 0.000000 11 C 2.202630 1.318567 5.645669 11.346097 2.086795 12 C 2.430022 3.601005 3.344928 10.006773 3.469659 13 C 3.282657 4.356645 2.974082 10.027464 4.252445 14 C 4.606998 5.853971 2.479451 10.053545 5.703581 15 C 5.700231 6.844381 3.167931 10.355487 6.711070 16 C 4.724363 6.414009 1.300721 8.886789 5.983609 17 C 6.065142 8.057244 2.307929 7.753765 7.382718 18 C 5.265482 7.374009 1.381141 6.861434 6.570215 19 C 8.261088 10.415424 6.489954 1.157538 9.133152 20 C 5.649381 7.878299 2.466402 5.387165 6.875890 21 C 6.560197 8.810400 3.730923 4.830875 7.750962 22 C 7.282539 9.536717 4.876410 3.507836 8.368300 23 C 7.200911 9.415490 5.083657 2.596174 8.190402 24 C 6.379002 8.546307 4.250991 3.510431 7.362786 25 C 5.547970 7.735361 2.869659 4.834082 6.661214 26 C 3.987724 4.264508 4.440466 11.389608 4.582966 27 C 4.332485 4.299977 5.227958 11.612546 4.652952 28 C 5.402537 4.840009 6.576730 12.943880 5.477633 29 C 6.096943 5.319680 7.230981 14.001172 6.166615 30 C 5.857374 5.286952 6.687486 13.824802 6.113124 31 C 4.870254 4.779128 5.350026 12.580584 5.370542 32 H 2.098775 2.151100 6.358242 9.699521 1.080449 33 H 3.230769 2.148936 6.126456 12.281317 3.148187 34 H 3.150539 4.899711 2.014178 8.194392 4.260326 35 H 5.106704 6.113557 3.321537 10.946376 6.145219 36 H 6.940927 8.957822 3.350044 7.703744 8.247790 37 H 6.925704 9.130273 4.066790 5.637162 8.143805 38 H 8.114139 10.352597 5.836254 3.484156 9.172077 39 H 6.637297 8.692444 4.894431 3.489057 7.497153 40 H 5.131616 7.207755 2.519784 5.651058 6.214540 41 H 4.121553 4.356230 4.998773 10.840694 4.443305 42 H 7.034616 6.027844 8.306545 15.012995 6.976896 43 H 6.654292 5.975624 7.432202 14.712772 6.891078 44 H 3.260166 3.978133 4.038441 10.910348 4.128317 45 H 2.507700 4.192819 2.725481 9.139265 3.744975 46 H 5.566460 6.846301 2.972424 9.619672 6.560270 47 H 6.612982 7.848076 3.467443 10.531918 7.687566 48 H 6.029046 6.828485 4.172795 11.314938 6.890310 11 12 13 14 15 11 C 0.000000 12 C 2.527622 0.000000 13 C 3.333031 1.550265 0.000000 14 C 4.757617 2.549375 1.560266 0.000000 15 C 5.823534 3.914534 2.549995 1.534531 0.000000 16 C 5.431632 2.956350 2.519635 1.506446 2.483362 17 C 7.213113 4.762200 4.813491 3.913991 4.678860 18 C 6.667191 4.353045 4.272877 3.670875 4.347049 19 C 10.385798 8.933560 8.947015 8.926924 9.259592 20 C 7.386391 5.330602 5.292686 4.938314 5.478888 21 C 8.372731 6.360325 6.527314 6.144198 6.769018 22 C 9.256096 7.441157 7.598466 7.344068 7.883117 23 C 9.257150 7.635373 7.636904 7.540425 7.922586 24 C 8.374904 6.804607 6.617309 6.602951 6.862114 25 C 7.393822 5.607315 5.359740 5.239836 5.551353 26 C 3.205040 2.505164 1.524032 2.531367 3.009601 27 C 3.569687 3.563513 2.535951 3.625587 3.681190 28 C 4.204121 4.693598 3.806598 4.771750 4.692899 29 C 4.523408 5.049169 4.346907 5.122647 5.146824 30 C 4.235835 4.365419 3.842881 4.415227 4.688502 31 C 3.582341 3.090264 2.554045 3.111856 3.648932 32 H 3.129747 4.454820 5.178712 6.607734 7.554655 33 H 1.081590 2.861299 3.526468 4.816829 5.837212 34 H 4.286295 2.623753 1.931509 2.535144 3.104333 35 H 4.894133 2.767979 2.165899 1.093313 2.160812 36 H 8.138251 5.720012 5.871746 4.950032 5.679514 37 H 8.608111 6.503313 6.806528 6.303166 7.046136 38 H 10.094346 8.299878 8.557970 8.275940 8.865289 39 H 8.629346 7.271679 6.968833 7.084548 7.205194 40 H 6.841021 5.127947 4.648388 4.614638 4.772262 41 H 3.862438 3.811518 2.736679 3.877045 3.824735 42 H 5.346656 6.093775 5.429762 6.175062 6.117200 43 H 4.899769 5.042322 4.687669 5.084944 5.405495 44 H 2.747918 1.091581 2.187537 2.818071 4.240451 45 H 3.314348 1.091654 2.179218 2.761391 4.184374 46 H 5.982373 4.193069 2.765694 2.163121 1.091755 47 H 6.787212 4.713361 3.502531 2.171120 1.092226 48 H 5.787531 4.240471 2.809565 2.172722 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430975 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610105 5.703909 0.000000 20 C 3.595381 2.535450 1.474386 4.229632 0.000000 21 C 4.715828 3.026196 2.502234 3.721932 1.400516 22 C 5.972796 4.403587 3.774430 2.455335 2.420836 23 C 6.316093 5.196786 4.265289 1.438637 2.790997 24 C 5.538870 4.937719 3.764524 2.456349 2.420409 25 C 4.154594 3.757228 2.486658 3.723963 1.399860 26 C 3.861352 6.237166 5.763768 10.335516 6.785598 27 C 4.890115 7.258678 6.596399 10.621773 7.433173 28 C 6.140463 8.542991 7.946295 11.971173 8.814873 29 C 6.575298 8.973364 8.565775 12.989028 9.583421 30 C 5.852858 8.173783 7.947294 12.763703 9.096330 31 C 4.503866 6.807999 6.584606 11.500532 7.753983 32 H 6.773983 7.998851 7.095152 8.946600 7.191562 33 H 5.693390 7.603776 7.196368 11.290348 8.066585 34 H 2.520423 4.276867 3.260447 7.141416 3.854669 35 H 2.120301 4.255852 4.327326 9.806130 5.703018 36 H 3.489868 1.079702 2.208476 6.600045 2.934538 37 H 4.817408 2.737762 2.724221 4.589514 2.159781 38 H 6.862660 5.071586 4.650639 2.671214 3.405930 39 H 6.184769 5.878032 4.636285 2.673146 3.405365 40 H 3.773059 4.023575 2.683424 4.600163 2.149240 41 H 4.929690 7.190511 6.351824 9.893569 7.003710 42 H 7.640952 10.040326 9.644305 14.015382 10.657403 43 H 6.484593 8.710033 8.627460 13.633694 9.850308 44 H 3.350838 5.077126 4.945560 9.820762 6.065282 45 H 2.564665 3.917618 3.498773 8.054257 4.423668 46 H 2.756092 4.794466 4.178825 8.560449 5.074212 47 H 2.696583 4.495736 4.397907 9.427997 5.583051 48 H 3.437422 5.712142 5.401728 10.235129 6.524622 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399585 0.000000 24 C 2.789543 2.426856 1.398632 0.000000 25 C 2.415857 2.790821 2.408247 1.387014 0.000000 26 C 8.042884 9.093787 9.061970 7.971387 6.754754 27 C 8.751013 9.672296 9.444919 8.241382 7.146418 28 C 10.132814 11.058613 10.814649 9.593396 8.518196 29 C 10.859752 11.884547 11.769902 10.607442 9.452334 30 C 10.304331 11.425940 11.472143 10.405718 9.165802 31 C 8.940046 10.082332 10.183070 9.164779 7.896116 32 H 7.982364 8.432966 8.146494 7.365958 6.854472 33 H 9.077837 10.047940 10.109796 9.213286 8.150618 34 H 5.174302 6.057484 5.889056 4.773865 3.597166 35 H 6.796321 8.068482 8.396101 7.547154 6.170823 36 H 2.925993 4.245395 5.259716 5.275294 4.279297 37 H 1.084868 2.136438 3.387496 3.874164 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874843 39 H 3.873660 3.407016 2.153993 1.084150 2.150962 40 H 3.395850 3.874603 3.393387 2.146543 1.083821 41 H 8.343108 9.149821 8.788601 7.530026 6.536132 42 H 11.939412 12.954792 12.814480 11.632925 10.497736 43 H 11.007513 12.181130 12.313543 11.296733 10.024939 44 H 7.008688 8.169680 8.492729 7.736849 6.502501 45 H 5.355997 6.449651 6.740598 6.029525 4.845903 46 H 6.431635 7.416980 7.286493 6.129546 4.898030 47 H 6.784122 7.936612 8.077134 7.109148 5.797204 48 H 7.829231 8.930203 8.920983 7.809481 6.527287 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823316 2.431898 1.385737 0.000000 30 C 2.443839 2.791846 2.383298 1.391256 0.000000 31 C 1.394743 2.381795 2.720003 2.392812 1.384562 32 H 5.554519 5.485283 6.280315 7.059618 7.113740 33 H 3.026904 3.487350 3.855260 3.856329 3.435117 34 H 3.200806 3.615165 5.001464 5.883197 5.640054 35 H 2.739967 4.020295 4.968251 5.018361 4.062287 36 H 7.287996 8.332392 9.610024 10.006618 9.160416 37 H 8.325697 9.172148 10.535228 11.145480 10.466489 38 H 10.066361 10.689617 12.075814 12.870016 12.364824 39 H 8.212283 8.300884 9.605858 10.714785 10.652828 40 H 5.947463 6.223875 7.576574 8.563086 8.369597 41 H 2.149831 1.082325 2.147836 3.406147 3.874016 42 H 3.906256 3.404595 2.143884 1.083278 2.166677 43 H 3.409439 3.874854 3.382158 2.167213 1.083657 44 H 2.735690 3.975066 4.900006 4.950451 4.019829 45 H 3.456562 4.470875 5.687101 6.109402 5.412466 46 H 3.350317 3.701510 4.811666 5.527901 5.299252 47 H 4.010484 4.736435 5.665499 5.999409 5.443911 48 H 2.669623 3.181073 3.946571 4.291787 3.922662 31 32 33 34 35 31 C 0.000000 32 H 6.409364 0.000000 33 H 2.986494 4.162659 0.000000 34 H 4.436317 4.886893 4.869285 0.000000 35 H 2.792338 7.124752 4.744647 3.536179 0.000000 36 H 7.799159 8.818228 8.532580 5.316169 5.198988 37 H 9.084506 8.445304 9.244979 5.701551 6.801166 38 H 11.008114 9.197499 10.888878 7.080173 8.937888 39 H 9.483535 7.405538 9.496296 5.052385 8.091739 40 H 7.155505 6.468954 7.561593 2.809153 5.629091 41 H 3.371487 5.128905 4.060167 3.180575 4.515072 42 H 3.388359 7.822266 4.617723 6.935594 6.025901 43 H 2.133848 7.911325 3.967246 6.558011 4.529552 44 H 2.788535 5.163084 2.713068 3.618785 2.592085 45 H 4.095033 4.590970 3.806553 2.511066 3.091583 46 H 4.293502 7.293226 6.157321 2.655504 3.062372 47 H 4.447106 8.529563 6.765458 3.931306 2.517704 48 H 3.119445 7.773436 5.643913 3.749551 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309675 0.000000 38 H 4.711942 2.466508 0.000000 39 H 6.289438 4.958237 4.298489 0.000000 40 H 4.747389 4.295793 4.958644 2.481679 0.000000 41 H 8.267230 8.877196 10.190159 7.484704 5.566205 42 H 11.068929 12.228613 13.944406 11.701712 9.589326 43 H 9.644346 11.083460 13.086461 11.598495 9.273457 44 H 5.964842 7.004209 8.971388 8.267105 6.075293 45 H 4.824994 5.460562 7.270235 6.604349 4.538422 46 H 5.807150 6.867413 8.445308 6.357529 4.010914 47 H 5.388805 6.974135 8.871853 7.525248 5.128625 48 H 6.710660 8.108235 9.922733 8.075965 5.683216 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531346 0.000000 44 H 4.467867 5.947222 4.492630 0.000000 45 H 4.550986 7.164397 6.059845 1.779224 0.000000 46 H 3.530328 6.492390 6.135793 4.755680 4.369860 47 H 4.901910 6.921638 6.028570 4.926361 4.844848 48 H 3.519754 5.195819 4.634685 4.446652 4.748153 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775236 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722900 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0909497490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000047 -0.000015 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1612 1395. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000001302 -0.000004023 -0.000002105 2 9 -0.000001017 -0.000002048 -0.000000551 3 9 0.000001770 0.000004242 0.000001751 4 8 0.000000653 0.000002083 0.000000513 5 7 -0.000000391 -0.000000644 0.000001298 6 7 -0.000005045 0.000003288 0.000003512 7 7 -0.000005019 0.000006044 0.000003113 8 7 0.000001270 -0.000001377 -0.000000902 9 7 0.000001803 0.000001132 0.000000929 10 6 -0.000004337 0.000000283 0.000000821 11 6 -0.000000913 0.000002830 0.000001263 12 6 -0.000003180 0.000000403 0.000000868 13 6 0.000001753 -0.000000407 -0.000000779 14 6 -0.000001949 -0.000002443 -0.000001524 15 6 0.000003726 -0.000001385 -0.000001905 16 6 0.000001570 -0.000001354 -0.000001402 17 6 0.000000440 -0.000003557 -0.000002839 18 6 0.000000506 -0.000002323 -0.000000997 19 6 0.000000269 0.000001492 -0.000000529 20 6 0.000000672 -0.000001541 -0.000001229 21 6 -0.000000331 -0.000002045 -0.000000697 22 6 -0.000000044 -0.000001571 -0.000000001 23 6 0.000000875 0.000000101 -0.000000703 24 6 0.000002608 0.000000373 0.000000176 25 6 0.000001168 0.000000351 -0.000000411 26 6 -0.000000356 0.000000808 0.000001294 27 6 0.000000430 0.000002881 0.000000627 28 6 0.000002471 0.000002588 0.000000829 29 6 -0.000000519 0.000001762 0.000001534 30 6 -0.000000394 0.000000611 -0.000000553 31 6 0.000000010 -0.000000466 0.000000673 32 1 -0.000004272 0.000004179 0.000003172 33 1 -0.000003731 0.000000745 0.000002007 34 1 0.000001261 0.000000427 0.000000712 35 1 0.000000160 -0.000002874 -0.000000976 36 1 -0.000000280 -0.000004813 -0.000002438 37 1 -0.000000772 -0.000003607 -0.000001460 38 1 -0.000000625 -0.000002055 -0.000000975 39 1 0.000002160 0.000002200 0.000000256 40 1 0.000002014 0.000000714 -0.000000133 41 1 0.000001753 0.000002668 0.000001042 42 1 0.000000779 0.000002413 0.000000740 43 1 -0.000000475 -0.000000522 -0.000000122 44 1 -0.000002387 -0.000001383 0.000000540 45 1 -0.000002128 -0.000001211 -0.000000169 46 1 0.000003067 -0.000000379 -0.000001156 47 1 0.000003405 -0.000002105 -0.000002138 48 1 0.000002872 -0.000000485 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006044 RMS 0.000001989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002016 RMS 0.000000429 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= -2.55D-10 DEPred=-3.53D-10 R= 7.21D-01 Trust test= 7.21D-01 RLast= 2.41D-04 DXMaxT set to 3.82D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00260 0.00308 0.00427 0.00704 Eigenvalues --- 0.00983 0.01107 0.01244 0.01427 0.01610 Eigenvalues --- 0.01675 0.01795 0.01867 0.02098 0.02101 Eigenvalues --- 0.02151 0.02157 0.02185 0.02187 0.02202 Eigenvalues --- 0.02203 0.02209 0.02216 0.02225 0.02233 Eigenvalues --- 0.02244 0.02263 0.02267 0.02294 0.02362 Eigenvalues --- 0.02448 0.02487 0.02766 0.03174 0.04124 Eigenvalues --- 0.04570 0.04761 0.05079 0.05510 0.05594 Eigenvalues --- 0.05668 0.05843 0.06255 0.06531 0.06908 Eigenvalues --- 0.07300 0.08262 0.08457 0.09424 0.12687 Eigenvalues --- 0.15433 0.15721 0.15926 0.15979 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.16021 0.16040 0.16209 0.16718 0.17013 Eigenvalues --- 0.19047 0.19216 0.20683 0.22023 0.22179 Eigenvalues --- 0.22832 0.22991 0.23229 0.23551 0.24008 Eigenvalues --- 0.24524 0.24686 0.24761 0.24924 0.24965 Eigenvalues --- 0.25006 0.25161 0.25434 0.25987 0.26328 Eigenvalues --- 0.28550 0.28985 0.29422 0.30660 0.31152 Eigenvalues --- 0.32772 0.33241 0.34477 0.34602 0.34621 Eigenvalues --- 0.34701 0.34877 0.34908 0.35214 0.35370 Eigenvalues --- 0.35468 0.35493 0.35543 0.35558 0.35593 Eigenvalues --- 0.35695 0.35804 0.35901 0.36165 0.36715 Eigenvalues --- 0.38023 0.39869 0.40282 0.42006 0.42521 Eigenvalues --- 0.42955 0.43517 0.45788 0.45830 0.46651 Eigenvalues --- 0.46790 0.46938 0.47294 0.47423 0.47735 Eigenvalues --- 0.48049 0.48712 0.49538 0.50370 0.52746 Eigenvalues --- 0.53421 0.53895 0.54176 0.56153 0.60286 Eigenvalues --- 0.64937 0.69942 1.29795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.61682879D-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= 1.52616686D-03 Quartic linear search produced a step of -0.22454. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 -0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.56000 -0.00000 -0.00000 0.00000 -0.00000 2.56000 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54486 0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 -0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 -0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 -0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 -0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61866 0.00000 -0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56162 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A4 2.10671 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 -0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78659 -0.00000 -0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 -0.00000 -0.00000 1.95544 A9 2.00815 0.00000 -0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92696 0.00000 0.00000 0.00000 0.00000 1.92696 A13 2.14274 -0.00000 -0.00000 -0.00000 -0.00000 2.14274 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94491 -0.00000 -0.00000 -0.00000 -0.00000 1.94491 A16 1.90631 0.00000 -0.00000 0.00001 0.00000 1.90632 A17 1.85667 0.00000 -0.00000 0.00000 0.00000 1.85667 A18 1.93022 0.00000 -0.00000 0.00000 0.00000 1.93023 A19 1.91871 -0.00000 0.00000 -0.00001 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 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1.06098 0.00000 0.00000 0.00000 0.00000 1.06098 D46 -3.09918 0.00000 0.00000 0.00000 0.00001 -3.09917 D47 -1.03479 0.00000 0.00000 0.00000 0.00000 -1.03478 D48 -0.02885 0.00000 -0.00000 0.00001 0.00001 -0.02885 D49 -3.13453 0.00000 -0.00000 0.00001 0.00000 -3.13453 D50 2.04105 -0.00000 -0.00000 0.00001 0.00000 2.04105 D51 -1.06463 -0.00000 -0.00000 0.00000 0.00000 -1.06463 D52 -2.12896 -0.00000 -0.00000 0.00000 0.00000 -2.12896 D53 1.04855 -0.00000 -0.00000 -0.00000 -0.00000 1.04855 D54 1.01111 -0.00000 0.00001 -0.00000 0.00000 1.01112 D55 3.10623 -0.00000 0.00001 -0.00000 0.00000 3.10623 D56 -1.08155 -0.00000 0.00001 -0.00001 0.00000 -1.08155 D57 -1.12195 0.00000 0.00001 0.00000 0.00001 -1.12194 D58 0.97316 0.00000 0.00001 -0.00000 0.00001 0.97317 D59 3.06857 0.00000 0.00001 -0.00000 0.00001 3.06857 D60 3.09274 0.00000 0.00001 -0.00000 0.00001 3.09275 D61 -1.09533 0.00000 0.00001 -0.00000 0.00001 -1.09532 D62 1.00008 -0.00000 0.00001 -0.00000 0.00000 1.00008 D63 2.35199 0.00000 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3.13846 D100 0.00389 0.00000 -0.00000 0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00053 -0.00000 -0.00000 0.00000 0.00000 -0.00053 D104 3.13189 0.00000 -0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 -0.00000 0.00000 0.00000 -0.02306 D106 3.10557 0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 -0.00000 -0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 -0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13854 0.00000 0.00000 -0.00000 0.00000 3.13854 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01023 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.263690D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963150 7.935209 6.652520 2 9 0 -2.032120 10.792564 2.892826 3 9 0 2.331544 9.568309 -0.072461 4 8 0 1.107694 8.410896 4.417663 5 7 0 1.139578 11.153882 5.063911 6 7 0 2.169587 10.877934 5.888356 7 7 0 2.735948 12.511898 4.433124 8 7 0 -0.479086 7.355679 6.488458 9 7 0 3.707036 4.240114 12.055720 10 6 0 3.099814 11.716759 5.474162 11 6 0 1.497519 12.123502 4.200617 12 6 0 -0.086628 10.387390 5.130824 13 6 0 -0.046790 9.169962 4.171863 14 6 0 -1.327749 8.298841 4.358224 15 6 0 -1.293933 7.069425 3.440521 16 6 0 -1.458088 7.853052 5.791284 17 6 0 -2.195118 7.250836 8.028191 18 6 0 -0.874512 7.014113 7.766942 19 6 0 2.935979 4.712606 11.333144 20 6 0 0.108777 6.431312 8.698232 21 6 0 -0.140757 6.387466 10.075642 22 6 0 0.780831 5.822392 10.942784 23 6 0 1.975712 5.298422 10.436270 24 6 0 2.241124 5.346056 9.063879 25 6 0 1.310379 5.910193 8.204069 26 6 0 0.049453 9.668484 2.734892 27 6 0 1.164465 9.370397 1.952913 28 6 0 1.249251 9.868021 0.661423 29 6 0 0.262436 10.663471 0.101311 30 6 0 -0.854613 10.967643 0.872850 31 6 0 -0.938847 10.468357 2.161505 32 1 0 4.072594 11.761403 5.942218 33 1 0 0.829845 12.506586 3.440818 34 1 0 1.008741 8.009122 5.298380 35 1 0 -2.196721 8.914559 4.111017 36 1 0 -2.751913 7.043202 8.929648 37 1 0 -1.053381 6.814334 10.477935 38 1 0 0.587645 5.791422 12.009061 39 1 0 3.170215 4.940076 8.680012 40 1 0 1.505394 5.945515 7.138522 41 1 0 1.961445 8.760586 2.358352 42 1 0 0.373069 11.032129 -0.911281 43 1 0 -1.659545 11.585377 0.492322 44 1 0 -0.930288 11.037341 4.891347 45 1 0 -0.179730 10.045057 6.163223 46 1 0 -0.401007 6.477162 3.649892 47 1 0 -2.177285 6.448377 3.604678 48 1 0 -1.274174 7.375575 2.392156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813169 0.000000 3 F 8.713562 5.416021 0.000000 4 O 4.668258 4.225624 4.795688 0.000000 5 N 5.451231 3.860548 5.506100 2.818267 0.000000 6 N 5.965616 5.160894 6.105136 3.062162 1.347878 7 N 7.638817 5.297462 5.397088 4.412445 2.188720 8 N 2.556041 5.210821 7.472685 2.814168 4.367580 9 N 9.345570 12.642434 13.318198 9.082506 10.162550 10 C 7.242112 5.818435 5.997591 4.001683 2.080303 11 C 6.591752 3.992501 5.048148 3.739320 1.346685 12 C 4.074694 2.992948 5.795914 2.416926 1.447608 13 C 4.022864 2.865363 4.881540 1.403364 2.477732 14 C 2.840874 2.976942 5.884975 2.438743 3.838874 15 C 3.721936 3.834925 5.632898 2.919274 5.023959 16 C 1.735998 4.167889 7.189361 2.963319 4.262912 17 C 1.717763 6.240382 9.564617 5.028938 5.927978 18 C 2.540229 6.274851 8.846409 4.134950 5.338598 19 C 8.191040 11.527656 12.410923 8.052568 9.166263 20 C 3.985396 7.570119 9.576351 4.820774 6.047604 21 C 4.698848 8.635681 10.918517 6.137233 7.033877 22 C 6.073529 9.870011 11.737641 7.027403 7.944471 23 C 6.757349 10.156370 11.348655 6.831148 7.990480 24 C 6.293078 9.273993 10.065202 5.680249 7.137506 25 C 4.977052 7.951047 9.106346 4.542188 6.114413 26 C 5.237159 2.370959 3.619282 2.352258 2.969699 27 C 6.417420 3.622727 2.345928 2.645536 3.586050 28 C 7.574519 4.074473 1.341555 4.031450 4.587741 29 C 7.795265 3.615827 2.347506 4.941604 5.063327 30 C 6.859021 2.344670 3.606015 4.790960 4.645048 31 C 5.539302 1.354691 4.061544 3.675830 3.635074 32 H 8.040273 6.892385 6.634552 4.726606 3.121392 33 H 6.752727 3.380682 4.819927 4.219728 2.135456 34 H 4.197033 4.772952 5.746895 0.973075 3.156202 35 H 2.829449 2.244546 6.199521 3.356615 4.129584 36 H 2.454711 7.142761 10.642164 6.093042 6.854583 37 H 4.420110 8.620795 11.417221 6.629189 7.276840 38 H 6.774695 10.722887 12.777685 8.047448 8.791798 39 H 7.120373 9.736910 9.936282 5.870963 7.470680 40 H 4.915584 7.350770 8.112055 3.693149 5.618267 41 H 6.585801 4.512556 2.588096 2.256532 3.704509 42 H 8.827931 4.507057 2.584959 5.983994 6.025387 43 H 7.278129 2.555345 4.507364 5.757017 5.377798 44 H 4.105786 2.295220 6.118578 3.357970 2.080314 45 H 3.526797 3.832181 6.739254 2.715681 2.044151 46 H 4.207880 4.675080 5.556791 2.570014 5.122945 47 H 3.481033 4.404516 6.601883 3.911970 5.939084 48 H 4.616983 3.535670 4.887087 3.293609 5.219202 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447682 6.414627 0.000000 9 N 9.190255 11.290235 7.630516 0.000000 10 C 1.319282 1.359561 5.732045 9.979270 0.000000 11 C 2.202630 1.318567 5.645646 11.346031 2.086794 12 C 2.430020 3.601008 3.344916 10.006751 3.469657 13 C 3.282658 4.356653 2.974073 10.027453 4.252443 14 C 4.606993 5.853981 2.479451 10.053545 5.703577 15 C 5.700229 6.844393 3.167938 10.355498 6.711067 16 C 4.724337 6.413999 1.300721 8.886788 5.983583 17 C 6.065095 8.057214 2.307929 7.753764 7.382671 18 C 5.265429 7.373968 1.381142 6.861433 6.570159 19 C 8.261013 10.415337 6.489953 1.157538 9.133053 20 C 5.649318 7.878243 2.466403 5.387164 6.875818 21 C 6.560134 8.810341 3.730924 4.830874 7.750889 22 C 7.282471 9.536647 4.876411 3.507835 8.368217 23 C 7.200838 9.415411 5.083657 2.596174 8.190309 24 C 6.378930 8.546230 4.250991 3.510430 7.362695 25 C 5.547902 7.735295 2.869659 4.834081 6.661132 26 C 3.987740 4.264534 4.440459 11.389598 4.582983 27 C 4.332512 4.300005 5.227955 11.612545 4.652976 28 C 5.402571 4.840050 6.576727 12.943881 5.477670 29 C 6.096976 5.319732 7.230974 14.001167 6.166657 30 C 5.857400 5.287003 6.687477 13.824792 6.113161 31 C 4.870271 4.779167 5.350015 12.580570 5.370567 32 H 2.098774 2.151101 6.358189 9.699398 1.080449 33 H 3.230767 2.148937 6.126438 12.281259 3.148186 34 H 3.150511 4.899684 2.014176 8.194380 4.260288 35 H 5.106704 6.113577 3.321535 10.946373 6.145224 36 H 6.940878 8.957789 3.350044 7.703743 8.247741 37 H 6.925648 9.130224 4.066792 5.637161 8.143742 38 H 8.114072 10.352527 5.836255 3.484156 9.171996 39 H 6.637225 8.692361 4.894430 3.489058 7.497057 40 H 5.131553 7.207693 2.519784 5.651058 6.214461 41 H 4.121580 4.356246 4.998773 10.840697 4.443323 42 H 7.034652 6.027900 8.306539 15.012992 6.976944 43 H 6.654316 5.975678 7.432191 14.712758 6.891117 44 H 3.260163 3.978137 4.038437 10.910330 4.128318 45 H 2.507693 4.192818 2.725462 9.139247 3.744970 46 H 5.566459 6.846311 2.972431 9.619685 6.560265 47 H 6.612976 7.848087 3.467457 10.531940 7.687560 48 H 6.029048 6.828502 4.172798 11.314947 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527626 0.000000 13 C 3.333033 1.550266 0.000000 14 C 4.757626 2.549378 1.560269 0.000000 15 C 5.823542 3.914537 2.549997 1.534531 0.000000 16 C 5.431627 2.956345 2.519631 1.506445 2.483365 17 C 7.213096 4.762188 4.813484 3.913988 4.678863 18 C 6.667163 4.353031 4.272868 3.670873 4.347055 19 C 10.385735 8.933538 8.947004 8.926923 9.259603 20 C 7.386350 5.330585 5.292677 4.938314 5.478897 21 C 8.372692 6.360310 6.527306 6.144198 6.769026 22 C 9.256049 7.441140 7.598457 7.344068 7.883126 23 C 9.257092 7.635352 7.636893 7.540425 7.922596 24 C 8.374846 6.804587 6.617298 6.602952 6.862126 25 C 7.393772 5.607295 5.359729 5.239836 5.551365 26 C 3.205051 2.505161 1.524032 2.531366 3.009603 27 C 3.569690 3.563513 2.535952 3.625587 3.681192 28 C 4.204131 4.693597 3.806599 4.771749 4.692900 29 C 4.523431 5.049165 4.346905 5.122643 5.146822 30 C 4.235866 4.365413 3.842879 4.415223 4.688501 31 C 3.582368 3.090257 2.554043 3.111851 3.648932 32 H 3.129745 4.454818 5.178711 6.607728 7.554651 33 H 1.081590 2.861299 3.526467 4.816841 5.837221 34 H 4.286269 2.623750 1.931511 2.535156 3.104348 35 H 4.894154 2.767983 2.165903 1.093312 2.160812 36 H 8.138234 5.720000 5.871739 4.950029 5.679516 37 H 8.608082 6.503302 6.806523 6.303166 7.046142 38 H 10.094300 8.299862 8.557962 8.275940 8.865297 39 H 8.629281 7.271656 6.968821 7.084549 7.205207 40 H 6.840970 5.127928 4.648376 4.614640 4.772276 41 H 3.862431 3.811521 2.736680 3.877047 3.824735 42 H 5.346680 6.093771 5.429761 6.175057 6.117197 43 H 4.899804 5.042315 4.687668 5.084939 5.405495 44 H 2.747927 1.091581 2.187540 2.818080 4.240459 45 H 3.314351 1.091654 2.179216 2.761384 4.184369 46 H 5.982378 4.193074 2.765699 2.163122 1.091755 47 H 6.787220 4.713362 3.502532 2.171119 1.092226 48 H 5.787539 4.240470 2.809564 2.172720 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430974 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738375 6.610104 5.703908 0.000000 20 C 3.595381 2.535450 1.474387 4.229631 0.000000 21 C 4.715828 3.026196 2.502235 3.721931 1.400517 22 C 5.972796 4.403587 3.774431 2.455334 2.420837 23 C 6.316092 5.196786 4.265288 1.438636 2.790996 24 C 5.538870 4.937720 3.764525 2.456348 2.420410 25 C 4.154594 3.757229 2.486658 3.723962 1.399861 26 C 3.861347 6.237158 5.763760 10.335506 6.785590 27 C 4.890114 7.258674 6.596396 10.621771 7.433171 28 C 6.140460 8.542986 7.946292 11.971173 8.814871 29 C 6.575290 8.973353 8.565767 12.989022 9.583415 30 C 5.852849 8.173769 7.947283 12.763691 9.096319 31 C 4.503857 6.807985 6.584593 11.500518 7.753970 32 H 6.773952 7.998794 7.095085 8.946480 7.191476 33 H 5.693391 7.603768 7.196349 11.290293 8.066554 34 H 2.520428 4.276866 3.260443 7.141403 3.854662 35 H 2.120299 4.255846 4.327322 9.806127 5.703015 36 H 3.489867 1.079702 2.208476 6.600044 2.934537 37 H 4.817408 2.737762 2.724222 4.589513 2.159782 38 H 6.862659 5.071585 4.650639 2.671214 3.405930 39 H 6.184769 5.878033 4.636285 2.673147 3.405366 40 H 3.773060 4.023576 2.683424 4.600161 2.149240 41 H 4.929690 7.190510 6.351824 9.893571 7.003712 42 H 7.640945 10.040315 9.644297 14.015378 10.657397 43 H 6.484584 8.710018 8.627446 13.633680 9.850295 44 H 3.350844 5.077125 4.945556 9.820745 6.065273 45 H 2.564649 3.917597 3.498751 8.054238 4.423648 46 H 2.756094 4.794467 4.178831 8.560461 5.074221 47 H 2.696590 4.495745 4.397922 9.428019 5.583069 48 H 3.437423 5.712144 5.401732 10.235138 6.524629 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398632 0.000000 25 C 2.415858 2.790822 2.408247 1.387014 0.000000 26 C 8.042877 9.093779 9.061961 7.971379 6.754746 27 C 8.751012 9.672295 9.444917 8.241381 7.146416 28 C 10.132813 11.058612 10.814648 9.593396 8.518195 29 C 10.859745 11.884541 11.769896 10.607437 9.452329 30 C 10.304319 11.425929 11.472132 10.405709 9.165793 31 C 8.940033 10.082318 10.183056 9.164767 7.896104 32 H 7.982275 8.432864 8.146382 7.365848 6.854375 33 H 9.077807 10.047902 10.109747 9.213236 8.150575 34 H 5.174297 6.057477 5.889045 4.773853 3.597155 35 H 6.796318 8.068478 8.396098 7.547153 6.170822 36 H 2.925992 4.245394 5.259715 5.275295 4.279298 37 H 1.084867 2.136438 3.387496 3.874166 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873662 3.407018 2.153994 1.084150 2.150962 40 H 3.395851 3.874604 3.393386 2.146543 1.083821 41 H 8.343112 9.149825 8.788603 7.530028 6.536133 42 H 11.939405 12.954786 12.814475 11.632922 10.497733 43 H 11.007498 12.181116 12.313529 11.296722 10.024930 44 H 7.008681 8.169670 8.492714 7.736834 6.502489 45 H 5.355979 6.449634 6.740579 6.029507 4.845883 46 H 6.431644 7.416990 7.286505 6.129560 4.898043 47 H 6.784138 7.936630 8.077155 7.109171 5.797227 48 H 7.829237 8.930210 8.920992 7.809491 6.527296 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391256 0.000000 31 C 1.394743 2.381795 2.720003 2.392811 1.384562 32 H 5.554540 5.485316 6.280363 7.059671 7.113784 33 H 3.026906 3.487336 3.855251 3.856336 3.435142 34 H 3.200810 3.615172 5.001471 5.883202 5.640057 35 H 2.739967 4.020295 4.968250 5.018355 4.062282 36 H 7.287987 8.332388 9.610018 10.006607 9.160402 37 H 8.325691 9.172148 10.535227 11.145472 10.466477 38 H 10.066353 10.689617 12.075813 12.870009 12.364811 39 H 8.212274 8.300882 9.605858 10.714781 10.652820 40 H 5.947455 6.223874 7.576575 8.563084 8.369591 41 H 2.149831 1.082326 2.147836 3.406147 3.874016 42 H 3.906256 3.404595 2.143884 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167213 1.083657 44 H 2.735683 3.975058 4.899996 4.950436 4.019814 45 H 3.456557 4.470877 5.687102 6.109396 5.412456 46 H 3.350325 3.701520 4.811675 5.527908 5.299258 47 H 4.010484 4.736435 5.665497 5.999403 5.443906 48 H 2.669623 3.181070 3.946568 4.291783 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409392 0.000000 33 H 2.986518 4.162659 0.000000 34 H 4.436318 4.886853 4.869262 0.000000 35 H 2.792335 7.124754 4.744673 3.536189 0.000000 36 H 7.799145 8.818166 8.532573 5.316167 5.198982 37 H 9.084493 8.445225 9.244960 5.701549 6.801162 38 H 11.008100 9.197397 10.888841 7.080166 8.937884 39 H 9.483523 7.405424 9.496239 5.052371 8.091738 40 H 7.155496 6.468865 7.561550 2.809140 5.629091 41 H 3.371487 5.128933 4.060144 3.180583 4.515073 42 H 3.388359 7.822326 4.617731 6.935599 6.025895 43 H 2.133849 7.911370 3.967281 6.558014 4.529546 44 H 2.788522 5.163083 2.713076 3.618787 2.592098 45 H 4.095021 4.590963 3.806554 2.511065 3.091574 46 H 4.293507 7.293220 6.157325 2.655523 3.062373 47 H 4.447102 8.529555 6.765469 3.931324 2.517699 48 H 3.119446 7.773439 5.643922 3.749562 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309672 0.000000 38 H 4.711940 2.466507 0.000000 39 H 6.289439 4.958238 4.298491 0.000000 40 H 4.747390 4.295794 4.958644 2.481678 0.000000 41 H 8.267229 8.877201 10.190164 7.484705 5.566205 42 H 11.068918 12.228606 13.944400 11.701711 9.589324 43 H 9.644330 11.083445 13.086445 11.598486 9.273450 44 H 5.964842 7.004206 8.971378 8.267088 6.075281 45 H 4.824973 5.460547 7.270219 6.604331 4.538403 46 H 5.807149 6.867419 8.445317 6.357544 4.010929 47 H 5.388814 6.974148 8.871870 7.525273 5.128650 48 H 6.710661 8.108240 9.922740 8.075975 5.683226 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531345 0.000000 44 H 4.467863 5.947207 4.492614 0.000000 45 H 4.550994 7.164392 6.059832 1.779223 0.000000 46 H 3.530337 6.492397 6.135799 4.755689 4.369859 47 H 4.901910 6.921631 6.028564 4.926368 4.844841 48 H 3.519748 5.195815 4.634686 4.446655 4.748145 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922717583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000012 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2262 263. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2388 572. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000254 -0.000004075 -0.000002242 2 9 -0.000001199 -0.000001857 -0.000000927 3 9 0.000002101 0.000004293 0.000001468 4 8 0.000000578 0.000001799 -0.000000405 5 7 -0.000001723 0.000000332 0.000000900 6 7 -0.000003520 0.000001873 0.000001815 7 7 -0.000003605 0.000002691 0.000001537 8 7 0.000000427 -0.000001270 -0.000000797 9 7 0.000001318 0.000001441 0.000000476 10 6 -0.000004589 0.000003480 0.000003424 11 6 -0.000003251 0.000003073 0.000002937 12 6 -0.000002722 -0.000000391 0.000000792 13 6 0.000000619 0.000000467 -0.000000466 14 6 -0.000000263 -0.000002235 -0.000001112 15 6 0.000003387 -0.000001047 -0.000001471 16 6 0.000000998 -0.000001971 -0.000001609 17 6 0.000000135 -0.000003839 -0.000002345 18 6 0.000000551 -0.000002449 -0.000000731 19 6 0.000000890 0.000000996 0.000000025 20 6 0.000000837 -0.000001563 -0.000000995 21 6 -0.000000179 -0.000002184 -0.000001164 22 6 0.000000492 -0.000001745 -0.000000569 23 6 0.000000654 0.000000252 -0.000000544 24 6 0.000002040 0.000000577 0.000000576 25 6 0.000000974 0.000000417 -0.000000311 26 6 0.000000289 0.000000427 0.000000870 27 6 0.000000825 0.000002483 0.000000720 28 6 0.000001294 0.000002716 0.000001377 29 6 0.000000336 0.000001735 0.000000853 30 6 -0.000000319 0.000000367 0.000000032 31 6 -0.000000282 -0.000000116 0.000000517 32 1 -0.000004079 0.000004181 0.000003159 33 1 -0.000003621 0.000001024 0.000001785 34 1 0.000000773 0.000000656 0.000000485 35 1 0.000000329 -0.000002603 -0.000001196 36 1 -0.000000231 -0.000004834 -0.000002370 37 1 -0.000000870 -0.000003466 -0.000001468 38 1 -0.000000530 -0.000002094 -0.000000963 39 1 0.000002162 0.000002197 0.000000359 40 1 0.000001993 0.000000775 -0.000000259 41 1 0.000001655 0.000002875 0.000001047 42 1 0.000000714 0.000002370 0.000000891 43 1 -0.000000596 -0.000000524 -0.000000118 44 1 -0.000002283 -0.000001206 0.000000347 45 1 -0.000001876 -0.000000809 0.000000188 46 1 0.000003261 -0.000000292 -0.000001207 47 1 0.000003351 -0.000002272 -0.000002174 48 1 0.000003008 -0.000000657 -0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004834 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000962 RMS 0.000000226 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= -1.33D-10 DEPred=-1.26D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.02D-05 DXMaxT set to 3.82D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00270 0.00339 0.00398 0.00709 Eigenvalues --- 0.00990 0.01108 0.01243 0.01375 0.01607 Eigenvalues --- 0.01665 0.01796 0.01868 0.02098 0.02100 Eigenvalues --- 0.02151 0.02157 0.02182 0.02186 0.02202 Eigenvalues --- 0.02203 0.02209 0.02216 0.02225 0.02233 Eigenvalues --- 0.02245 0.02266 0.02268 0.02293 0.02365 Eigenvalues --- 0.02448 0.02489 0.02788 0.03492 0.04532 Eigenvalues --- 0.04655 0.04962 0.05417 0.05567 0.05615 Eigenvalues --- 0.05676 0.05886 0.06547 0.06812 0.07104 Eigenvalues --- 0.07331 0.08267 0.08330 0.09514 0.12651 Eigenvalues --- 0.14986 0.15645 0.15755 0.15977 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16018 0.16049 0.16190 0.16561 0.17118 Eigenvalues --- 0.18994 0.19135 0.20769 0.21885 0.22035 Eigenvalues --- 0.22659 0.22902 0.23270 0.23548 0.23904 Eigenvalues --- 0.24449 0.24707 0.24931 0.24954 0.25001 Eigenvalues --- 0.25036 0.25168 0.25377 0.25980 0.26131 Eigenvalues --- 0.28805 0.28998 0.29469 0.30562 0.31782 Eigenvalues --- 0.33239 0.33348 0.34297 0.34550 0.34613 Eigenvalues --- 0.34683 0.34770 0.34967 0.35383 0.35443 Eigenvalues --- 0.35494 0.35519 0.35547 0.35573 0.35588 Eigenvalues --- 0.35665 0.35821 0.36022 0.36159 0.36419 Eigenvalues --- 0.38489 0.39907 0.40531 0.42046 0.42519 Eigenvalues --- 0.43136 0.43416 0.45801 0.45905 0.46599 Eigenvalues --- 0.46832 0.46924 0.47294 0.47648 0.47698 Eigenvalues --- 0.48060 0.49198 0.49974 0.51542 0.52454 Eigenvalues --- 0.53583 0.53731 0.54601 0.55984 0.59996 Eigenvalues --- 0.64971 0.68067 1.29803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.88535173D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57979950D-03 Quartic linear search produced a step of -0.08400. Iteration 1 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.56000 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 -0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 -0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 -0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 -0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 -0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 -0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 -0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 -0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 -0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 -0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92696 0.00000 -0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 -0.00000 0.00000 0.00000 1.90632 A17 1.85667 0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 0.00000 -0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 -0.00000 0.00000 0.00000 1.93102 A23 1.86515 -0.00000 -0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 0.00000 -0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91554 0.00000 -0.00000 0.00000 0.00000 1.91554 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89790 0.00000 -0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 -0.00000 0.00000 0.00000 1.98748 A40 2.13287 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 -0.00000 0.00000 0.00000 2.16267 A42 1.92614 0.00000 -0.00000 0.00000 0.00000 1.92615 A43 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 -0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 0.00000 -0.00000 0.00000 0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20443 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 -0.00000 -0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 -0.00000 -0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 -0.00000 0.00000 2.09316 A59 2.09945 0.00000 -0.00000 0.00000 0.00000 2.09945 A60 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 0.00000 -0.00000 0.00000 0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 0.00000 -0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 0.00000 -0.00000 0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 -0.00000 0.00000 0.00000 2.06992 A73 2.07331 0.00000 -0.00000 0.00000 0.00000 2.07331 A74 2.13995 -0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 A76 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 0.00000 -0.00000 0.00000 0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 -0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 -0.00000 -0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 -0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 -0.00000 0.00000 0.00000 3.14332 D1 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D2 3.12153 -0.00000 -0.00000 -0.00001 -0.00001 3.12153 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11017 0.00000 0.00000 0.00000 0.00000 -3.11017 D5 1.18404 0.00000 0.00000 0.00000 0.00000 1.18404 D6 -0.93945 -0.00000 0.00000 -0.00000 -0.00000 -0.93945 D7 -3.03587 -0.00000 0.00000 -0.00000 -0.00000 -3.03587 D8 0.00764 -0.00000 0.00000 -0.00001 -0.00000 0.00764 D9 3.08046 -0.00000 -0.00000 0.00000 0.00000 3.08046 D10 -0.00955 0.00000 0.00000 0.00001 0.00001 -0.00954 D11 3.13805 -0.00000 -0.00000 0.00000 0.00000 3.13805 D12 -3.07450 0.00000 0.00000 0.00000 0.00000 -3.07450 D13 0.07310 -0.00000 0.00000 -0.00001 -0.00001 0.07310 D14 -1.58497 -0.00000 0.00000 -0.00002 -0.00002 -1.58499 D15 2.56043 -0.00000 0.00000 -0.00002 -0.00002 2.56041 D16 0.50614 -0.00000 0.00000 -0.00002 -0.00002 0.50612 D17 1.47266 0.00000 -0.00000 -0.00001 -0.00001 1.47265 D18 -0.66513 0.00000 0.00000 -0.00001 -0.00001 -0.66514 D19 -2.71941 0.00000 0.00000 -0.00001 -0.00001 -2.71942 D20 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00356 D21 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D22 -0.00192 0.00000 0.00000 0.00001 0.00001 -0.00191 D23 -3.13675 0.00000 0.00000 0.00000 0.00000 -3.13675 D24 0.00677 -0.00000 -0.00000 -0.00001 -0.00001 0.00676 D25 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D26 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D27 -3.12798 0.00000 0.00000 0.00001 0.00001 -3.12797 D28 0.01204 -0.00000 0.00000 -0.00000 -0.00000 0.01204 D29 3.13952 -0.00000 -0.00000 -0.00000 -0.00000 3.13951 D30 0.92731 -0.00000 0.00000 -0.00000 0.00000 0.92732 D31 3.05655 0.00000 0.00000 0.00000 0.00000 3.05655 D32 -1.11111 0.00000 0.00000 0.00000 0.00001 -1.11110 D33 3.05130 -0.00000 0.00000 0.00000 0.00000 3.05130 D34 -1.10266 -0.00000 0.00000 0.00001 0.00001 -1.10265 D35 1.01287 0.00000 0.00000 0.00001 0.00001 1.01288 D36 -1.12671 -0.00000 0.00000 0.00000 0.00001 -1.12671 D37 1.00252 0.00000 0.00000 0.00001 0.00001 1.00253 D38 3.11805 0.00000 0.00000 0.00001 0.00001 3.11806 D39 -0.99907 0.00000 0.00000 0.00000 0.00000 -0.99907 D40 1.12396 0.00000 0.00000 0.00000 0.00000 1.12396 D41 -3.09484 0.00000 0.00000 0.00000 0.00000 -3.09484 D42 -3.11885 -0.00000 0.00000 0.00000 0.00000 -3.11885 D43 -0.99582 0.00000 -0.00000 0.00000 0.00000 -0.99582 D44 1.06856 0.00000 0.00000 0.00000 0.00000 1.06856 D45 1.06098 -0.00000 -0.00000 0.00000 0.00000 1.06098 D46 -3.09917 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0.00000 0.00000 0.00000 0.00000 0.00431 D83 0.00919 0.00000 0.00000 0.00000 0.00000 0.00919 D84 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D85 0.00699 0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13877 0.00000 -0.00000 0.00000 0.00000 3.13877 D87 -3.11463 -0.00000 0.00000 -0.00000 -0.00000 -3.11464 D88 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D89 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D90 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D91 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D92 -3.12978 -0.00000 0.00000 -0.00000 -0.00000 -3.12978 D93 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D94 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D95 -0.00540 0.00000 -0.00000 0.00000 0.00000 -0.00540 D96 3.13900 0.00000 -0.00000 0.00000 0.00000 3.13900 D97 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13488 0.00000 -0.00000 0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 0.00000 -0.00000 0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 -0.00000 -0.00000 0.00000 0.00000 0.02456 D103 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 0.00000 0.00000 3.13189 D105 -0.02306 -0.00000 -0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 0.00000 0.00000 3.10558 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 D116 3.13854 0.00000 -0.00000 0.00000 0.00000 3.13855 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 -0.00000 0.00000 0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01023 0.00000 -0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.119899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963147 7.935219 6.652526 2 9 0 -2.032128 10.792560 2.892819 3 9 0 2.331549 9.568311 -0.072452 4 8 0 1.107696 8.410907 4.417662 5 7 0 1.139579 11.153890 5.063901 6 7 0 2.169586 10.877955 5.888351 7 7 0 2.735949 12.511897 4.433092 8 7 0 -0.479083 7.355685 6.488463 9 7 0 3.707026 4.240087 12.055720 10 6 0 3.099813 11.716774 5.474145 11 6 0 1.497519 12.123501 4.200595 12 6 0 -0.086627 10.387397 5.130825 13 6 0 -0.046791 9.169968 4.171865 14 6 0 -1.327749 8.298843 4.358228 15 6 0 -1.293929 7.069426 3.440528 16 6 0 -1.458085 7.853059 5.791289 17 6 0 -2.195115 7.250843 8.028195 18 6 0 -0.874509 7.014118 7.766947 19 6 0 2.935971 4.712586 11.333145 20 6 0 0.108778 6.431311 8.698237 21 6 0 -0.140763 6.387450 10.075645 22 6 0 0.780823 5.822370 10.942786 23 6 0 1.975708 5.298408 10.436272 24 6 0 2.241127 5.346057 9.063883 25 6 0 1.310384 5.910201 8.204075 26 6 0 0.049451 9.668489 2.734895 27 6 0 1.164466 9.370404 1.952919 28 6 0 1.249254 9.868023 0.661428 29 6 0 0.262435 10.663466 0.101311 30 6 0 -0.854616 10.967637 0.872846 31 6 0 -0.938851 10.468356 2.161503 32 1 0 4.072593 11.761423 5.942199 33 1 0 0.829842 12.506572 3.440792 34 1 0 1.008750 8.009133 5.298380 35 1 0 -2.196723 8.914556 4.111022 36 1 0 -2.751911 7.043207 8.929651 37 1 0 -1.053390 6.814309 10.477938 38 1 0 0.587630 5.791388 12.009061 39 1 0 3.170220 4.940084 8.680017 40 1 0 1.505404 5.945533 7.138530 41 1 0 1.961447 8.760595 2.358362 42 1 0 0.373069 11.032118 -0.911283 43 1 0 -1.659549 11.585366 0.492313 44 1 0 -0.930290 11.037347 4.891357 45 1 0 -0.179717 10.045064 6.163225 46 1 0 -0.401005 6.477161 3.649902 47 1 0 -2.177283 6.448380 3.604682 48 1 0 -1.274167 7.375576 2.392163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813168 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668261 4.225626 4.795678 0.000000 5 N 5.451232 3.860555 5.506085 2.818261 0.000000 6 N 5.965619 5.160902 6.105127 3.062166 1.347877 7 N 7.638819 5.297464 5.397051 4.412433 2.188721 8 N 2.556042 5.210827 7.472681 2.814174 4.367586 9 N 9.345571 12.642450 13.318200 9.082521 10.162578 10 C 7.242115 5.818440 5.997571 4.001680 2.080302 11 C 6.591753 3.992504 5.048122 3.739309 1.346686 12 C 4.074692 2.992959 5.795910 2.416924 1.447609 13 C 4.022862 2.865367 4.881537 1.403364 2.477730 14 C 2.840872 2.976945 5.884975 2.438746 3.838877 15 C 3.721938 3.834925 5.632899 2.919276 5.023958 16 C 1.735999 4.167892 7.189358 2.963322 4.262914 17 C 1.717763 6.240386 9.564613 5.028942 5.927985 18 C 2.540230 6.274857 8.846406 4.134957 5.338607 19 C 8.191041 11.527671 12.410924 8.052582 9.166288 20 C 3.985398 7.570129 9.576349 4.820784 6.047619 21 C 4.698849 8.635696 10.918520 6.137247 7.033904 22 C 6.073530 9.870028 11.737644 7.027418 7.944501 23 C 6.757351 10.156384 11.348655 6.831161 7.990504 24 C 6.293081 9.274003 10.065198 5.680259 7.137520 25 C 4.977055 7.951054 9.106341 4.542195 6.114421 26 C 5.237156 2.370960 3.619282 2.352254 2.969691 27 C 6.417417 3.622727 2.345928 2.645527 3.586035 28 C 7.574516 4.074474 1.341555 4.031441 4.587728 29 C 7.795263 3.615827 2.347507 4.941596 5.063318 30 C 6.859020 2.344670 3.606016 4.790956 4.645045 31 C 5.539300 1.354691 4.061545 3.675827 3.635071 32 H 8.040276 6.892390 6.634531 4.726604 3.121390 33 H 6.752723 3.380678 4.819894 4.219709 2.135455 34 H 4.197040 4.772958 5.746883 0.973076 3.156199 35 H 2.829443 2.244551 6.199524 3.356617 4.129589 36 H 2.454710 7.142764 10.642160 6.093046 6.854592 37 H 4.420111 8.620814 11.417227 6.629205 7.276873 38 H 6.774696 10.722907 12.777690 8.047465 8.791833 39 H 7.120375 9.736917 9.936275 5.870970 7.470688 40 H 4.915587 7.350773 8.112046 3.693150 5.618264 41 H 6.585796 4.512557 2.588095 2.256521 3.704492 42 H 8.827929 4.507056 2.584959 5.983986 6.025379 43 H 7.278130 2.555345 4.507364 5.757014 5.377798 44 H 4.105778 2.295239 6.118583 3.357970 2.080316 45 H 3.526803 3.832197 6.739245 2.715675 2.044151 46 H 4.207880 4.675083 5.556796 2.570022 5.122947 47 H 3.481038 4.404511 6.601882 3.911974 5.939084 48 H 4.616984 3.535667 4.887085 3.293604 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447693 6.414632 0.000000 9 N 9.190291 11.290274 7.630518 0.000000 10 C 1.319282 1.359562 5.732053 9.979313 0.000000 11 C 2.202630 1.318566 5.645650 11.346062 2.086793 12 C 2.430018 3.601009 3.344919 10.006767 3.469656 13 C 3.282662 4.356646 2.974075 10.027464 4.252443 14 C 4.607000 5.853979 2.479451 10.053548 5.703580 15 C 5.700235 6.844385 3.167937 10.355494 6.711067 16 C 4.724343 6.414000 1.300722 8.886789 5.983587 17 C 6.065105 8.057223 2.307928 7.753765 7.382681 18 C 5.265442 7.373980 1.381142 6.861434 6.570172 19 C 8.261048 10.415373 6.489955 1.157538 9.133093 20 C 5.649339 7.878262 2.466404 5.387164 6.875840 21 C 6.560166 8.810376 3.730927 4.830873 7.750924 22 C 7.282508 9.536687 4.876414 3.507835 8.368258 23 C 7.200869 9.415442 5.083659 2.596173 8.190344 24 C 6.378952 8.546247 4.250992 3.510430 7.362717 25 C 5.547918 7.735304 2.869659 4.834081 6.661146 26 C 3.987739 4.264518 4.440460 11.389608 4.582976 27 C 4.332505 4.299977 5.227954 11.612551 4.652962 28 C 5.402564 4.840019 6.576726 12.943886 5.477654 29 C 6.096971 5.319708 7.230973 14.001174 6.166645 30 C 5.857400 5.286989 6.687479 13.824803 6.113155 31 C 4.870272 4.779156 5.350018 12.580582 5.370563 32 H 2.098774 2.151100 6.358199 9.699447 1.080449 33 H 3.230766 2.148937 6.126436 12.281284 3.148186 34 H 3.150516 4.899676 2.014184 8.194391 4.260287 35 H 5.106710 6.113579 3.321535 10.946376 6.145228 36 H 6.940889 8.957802 3.350043 7.703743 8.247753 37 H 6.925685 9.130266 4.066796 5.637160 8.143783 38 H 8.114114 10.352576 5.836258 3.484155 9.172044 39 H 6.637242 8.692371 4.894430 3.489059 7.497073 40 H 5.131556 7.207688 2.519782 5.651057 6.214462 41 H 4.121572 4.356217 4.998769 10.840700 4.443307 42 H 7.034647 6.027877 8.306538 15.012999 6.976932 43 H 6.654317 5.975668 7.432195 14.712771 6.891114 44 H 3.260159 3.978142 4.038436 10.910341 4.128317 45 H 2.507686 4.192820 2.725465 9.139257 3.744966 46 H 5.566470 6.846306 2.972428 9.619677 6.560270 47 H 6.612984 7.848080 3.467460 10.531937 7.687562 48 H 6.029048 6.828485 4.172796 11.314942 6.890306 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333027 1.550266 0.000000 14 C 4.757625 2.549382 1.560271 0.000000 15 C 5.823535 3.914540 2.549998 1.534531 0.000000 16 C 5.431627 2.956346 2.519630 1.506444 2.483366 17 C 7.213103 4.762190 4.813483 3.913986 4.678861 18 C 6.667172 4.353035 4.272871 3.670873 4.347054 19 C 10.385763 8.933552 8.947013 8.926926 9.259598 20 C 7.386366 5.330593 5.292682 4.938315 5.478895 21 C 8.372721 6.360326 6.527316 6.144202 6.769023 22 C 9.256081 7.441158 7.598468 7.344072 7.883122 23 C 9.257117 7.635365 7.636902 7.540428 7.922592 24 C 8.374859 6.804594 6.617303 6.602954 6.862124 25 C 7.393779 5.607298 5.359732 5.239837 5.551363 26 C 3.205037 2.505160 1.524030 2.531368 3.009605 27 C 3.569666 3.563509 2.535949 3.625588 3.681193 28 C 4.204107 4.693595 3.806597 4.771750 4.692901 29 C 4.523413 5.049165 4.346903 5.122643 5.146821 30 C 4.235855 4.365418 3.842879 4.415224 4.688501 31 C 3.582359 3.090261 2.554044 3.111854 3.648934 32 H 3.129744 4.454816 5.178711 6.607732 7.554652 33 H 1.081590 2.861298 3.526454 4.816832 5.837205 34 H 4.286263 2.623751 1.931512 2.535161 3.104351 35 H 4.894157 2.767990 2.165906 1.093312 2.160812 36 H 8.138243 5.720002 5.871738 4.950026 5.679513 37 H 8.608117 6.503323 6.806535 6.303170 7.046140 38 H 10.094340 8.299883 8.557975 8.275944 8.865293 39 H 8.629289 7.271660 6.968824 7.084549 7.205204 40 H 6.840965 5.127923 4.648374 4.614639 4.772276 41 H 3.862407 3.811514 2.736676 3.877046 3.824737 42 H 5.346663 6.093772 5.429759 6.175057 6.117195 43 H 4.899799 5.042322 4.687670 5.084942 5.405495 44 H 2.747934 1.091580 2.187543 2.818085 4.240464 45 H 3.314353 1.091654 2.179215 2.761391 4.184373 46 H 5.982375 4.193079 2.765705 2.163124 1.091755 47 H 6.787214 4.713366 3.502533 2.171118 1.092226 48 H 5.787526 4.240470 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430972 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738376 6.610105 5.703908 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026196 2.502235 3.721930 1.400517 22 C 5.972798 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196787 4.265289 1.438636 2.790997 24 C 5.538871 4.937722 3.764526 2.456348 2.420410 25 C 4.154594 3.757230 2.486659 3.723962 1.399861 26 C 3.861346 6.237156 5.763761 10.335515 6.785594 27 C 4.890111 7.258670 6.596395 10.621776 7.433172 28 C 6.140459 8.542983 7.946291 11.971177 8.814872 29 C 6.575289 8.973352 8.565767 12.989028 9.583416 30 C 5.852850 8.173770 7.947285 12.763701 9.096324 31 C 4.503858 6.807986 6.584597 11.500528 7.753976 32 H 6.773957 7.998805 7.095100 8.946525 7.191500 33 H 5.693385 7.603770 7.196352 11.290316 8.066564 34 H 2.520435 4.276873 3.260452 7.141414 3.854672 35 H 2.120297 4.255842 4.327321 9.806129 5.703015 36 H 3.489865 1.079702 2.208475 6.600044 2.934538 37 H 4.817412 2.737761 2.724223 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671213 3.405930 39 H 6.184770 5.878035 4.636286 2.673148 3.405366 40 H 3.773059 4.023578 2.683425 4.600161 2.149240 41 H 4.929686 7.190505 6.351820 9.893574 7.003710 42 H 7.640944 10.040313 9.644297 14.015384 10.657399 43 H 6.484586 8.710020 8.627451 13.633692 9.850302 44 H 3.350841 5.077120 4.945554 9.820754 6.065275 45 H 2.564653 3.917603 3.498756 8.054248 4.423655 46 H 2.756093 4.794461 4.178826 8.560453 5.074216 47 H 2.696594 4.495746 4.397924 9.428016 5.583070 48 H 3.437422 5.712141 5.401730 10.235132 6.524626 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426858 1.398632 0.000000 25 C 2.415858 2.790822 2.408246 1.387015 0.000000 26 C 8.042886 9.093789 9.061969 7.971383 6.754747 27 C 8.751018 9.672302 9.444921 8.241382 7.146415 28 C 10.132818 11.058618 10.814651 9.593395 8.518193 29 C 10.859752 11.884549 11.769901 10.607438 9.452328 30 C 10.304330 11.425940 11.472140 10.405714 9.165795 31 C 8.940044 10.082331 10.183065 9.164773 7.896108 32 H 7.982314 8.432910 8.146421 7.365874 6.854391 33 H 9.077830 10.047928 10.109766 9.213243 8.150576 34 H 5.174312 6.057491 5.889055 4.773860 3.597161 35 H 6.796320 8.068481 8.396100 7.547154 6.170822 36 H 2.925990 4.245393 5.259716 5.275298 4.279300 37 H 1.084867 2.136437 3.387495 3.874166 3.402248 38 H 2.150336 1.084079 2.154867 3.406824 3.874843 39 H 3.873662 3.407018 2.153994 1.084150 2.150962 40 H 3.395851 3.874604 3.393385 2.146543 1.083821 41 H 8.343114 9.149829 8.788605 7.530026 6.536129 42 H 11.939412 12.954794 12.814480 11.632922 10.497731 43 H 11.007512 12.181130 12.313540 11.296729 10.024933 44 H 7.008690 8.169680 8.492722 7.736837 6.502488 45 H 5.355995 6.449650 6.740588 6.029508 4.845881 46 H 6.431636 7.416982 7.286497 6.129555 4.898039 47 H 6.784136 7.936627 8.077153 7.109173 5.797230 48 H 7.829233 8.930206 8.920987 7.809487 6.527293 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403873 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392811 1.384562 32 H 5.554534 5.485302 6.280347 7.059659 7.113778 33 H 3.026882 3.487304 3.855218 3.856310 3.435122 34 H 3.200808 3.615164 5.001463 5.883195 5.640056 35 H 2.739971 4.020298 4.968255 5.018359 4.062287 36 H 7.287986 8.332385 9.610016 10.006605 9.160403 37 H 8.325702 9.172156 10.535236 11.145483 10.466491 38 H 10.066365 10.689625 12.075822 12.870020 12.364826 39 H 8.212276 8.300881 9.605855 10.714779 10.652822 40 H 5.947453 6.223868 7.576568 8.563078 8.369588 41 H 2.149831 1.082326 2.147836 3.406147 3.874017 42 H 3.906255 3.404594 2.143884 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735689 3.975062 4.900003 4.950447 4.019828 45 H 3.456555 4.470869 5.687097 6.109396 5.412461 46 H 3.350332 3.701527 4.811681 5.527911 5.299262 47 H 4.010483 4.736436 5.665497 5.999398 5.443901 48 H 2.669621 3.181069 3.946566 4.291779 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409388 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436319 4.886852 4.869250 0.000000 35 H 2.792340 7.124759 4.744669 3.536194 0.000000 36 H 7.799145 8.818180 8.532578 5.316175 5.198977 37 H 9.084507 8.445269 9.244990 5.701566 6.801166 38 H 11.008115 9.197451 10.888875 7.080182 8.937887 39 H 9.483527 7.405443 9.496240 5.052374 8.091738 40 H 7.155495 6.468867 7.561539 2.809139 5.629089 41 H 3.371487 5.128918 4.060114 3.180571 4.515075 42 H 3.388359 7.822314 4.617706 6.935593 6.025899 43 H 2.133850 7.911367 3.967269 6.558014 4.529552 44 H 2.788535 5.163081 2.713085 3.618788 2.592106 45 H 4.095026 4.590957 3.806557 2.511061 3.091585 46 H 4.293513 7.293226 6.157313 2.655528 3.062373 47 H 4.447099 8.529559 6.765453 3.931332 2.517694 48 H 3.119444 7.773433 5.643899 3.749560 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309667 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289442 4.958238 4.298491 0.000000 40 H 4.747393 4.295794 4.958644 2.481677 0.000000 41 H 8.267224 8.877206 10.190170 7.484701 5.566197 42 H 11.068916 12.228616 13.944411 11.701708 9.589318 43 H 9.644332 11.083462 13.086463 11.598489 9.273448 44 H 5.964836 7.004219 8.971392 8.267088 6.075274 45 H 4.824980 5.460570 7.270240 6.604328 4.538392 46 H 5.807143 6.867412 8.445308 6.357539 4.010928 47 H 5.388813 6.974144 8.871865 7.525276 5.128657 48 H 6.710659 8.108237 9.922735 8.075971 5.683224 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531344 0.000000 44 H 4.467864 5.947219 4.492632 0.000000 45 H 4.550981 7.164393 6.059842 1.779223 0.000000 46 H 3.530344 6.492399 6.135802 4.755696 4.369862 47 H 4.901911 6.921625 6.028559 4.926372 4.844848 48 H 3.519747 5.195810 4.634683 4.446660 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367030 0.0722902 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0919827670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000019 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 -0.000004448 -0.000002177 2 9 -0.000000968 -0.000001846 -0.000000432 3 9 0.000002161 0.000004325 0.000001330 4 8 0.000000562 0.000000918 0.000000575 5 7 -0.000002661 0.000001377 0.000001353 6 7 -0.000002835 0.000001971 0.000001673 7 7 -0.000004128 0.000003305 0.000003149 8 7 0.000000391 -0.000001312 -0.000000801 9 7 0.000001102 0.000001707 0.000000270 10 6 -0.000003615 0.000002956 0.000002929 11 6 -0.000003746 0.000001624 0.000001966 12 6 -0.000002275 -0.000000887 0.000000461 13 6 -0.000000161 0.000000660 -0.000000328 14 6 0.000001200 -0.000001619 -0.000000988 15 6 0.000003054 -0.000000934 -0.000001236 16 6 0.000000935 -0.000002310 -0.000001353 17 6 0.000000083 -0.000003845 -0.000001854 18 6 0.000000442 -0.000002421 -0.000001068 19 6 0.000001469 0.000000497 0.000000528 20 6 0.000000741 -0.000001541 -0.000000870 21 6 -0.000000168 -0.000002233 -0.000001493 22 6 0.000000269 -0.000001561 -0.000000778 23 6 0.000000609 0.000000338 -0.000000443 24 6 0.000001656 0.000000844 0.000000192 25 6 0.000000895 0.000000358 -0.000000328 26 6 -0.000000053 0.000000570 0.000000210 27 6 0.000001288 0.000002187 0.000000478 28 6 0.000000675 0.000002806 0.000001484 29 6 0.000000846 0.000001891 0.000000509 30 6 -0.000000080 0.000000244 0.000000231 31 6 -0.000000558 -0.000000305 0.000000203 32 1 -0.000004006 0.000004245 0.000003293 33 1 -0.000003487 0.000001282 0.000001618 34 1 0.000000550 0.000000873 0.000000170 35 1 0.000000333 -0.000002264 -0.000001475 36 1 -0.000000197 -0.000004773 -0.000002304 37 1 -0.000000881 -0.000003384 -0.000001448 38 1 -0.000000481 -0.000002079 -0.000000848 39 1 0.000002287 0.000002139 0.000000387 40 1 0.000001999 0.000000767 -0.000000280 41 1 0.000001456 0.000003087 0.000000931 42 1 0.000000686 0.000002366 0.000000991 43 1 -0.000000694 -0.000000501 -0.000000052 44 1 -0.000002612 -0.000001076 -0.000000020 45 1 -0.000001990 -0.000000727 0.000000366 46 1 0.000003393 -0.000000190 -0.000001220 47 1 0.000003352 -0.000002335 -0.000002170 48 1 0.000003107 -0.000000742 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004773 RMS 0.000001844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000140 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 19 DE= -1.18D-11 DEPred=-4.12D-11 R= 2.87D-01 Trust test= 2.87D-01 RLast= 6.18D-05 DXMaxT set to 3.82D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00284 0.00335 0.00481 0.00711 Eigenvalues --- 0.00977 0.01108 0.01237 0.01300 0.01634 Eigenvalues --- 0.01710 0.01811 0.01893 0.02093 0.02101 Eigenvalues --- 0.02151 0.02158 0.02185 0.02194 0.02199 Eigenvalues --- 0.02209 0.02215 0.02219 0.02231 0.02234 Eigenvalues --- 0.02244 0.02264 0.02267 0.02292 0.02420 Eigenvalues --- 0.02464 0.02490 0.02786 0.03474 0.04579 Eigenvalues --- 0.04717 0.04970 0.05451 0.05517 0.05562 Eigenvalues --- 0.05672 0.05899 0.06556 0.06627 0.06954 Eigenvalues --- 0.07279 0.08268 0.08632 0.09569 0.12659 Eigenvalues --- 0.14992 0.15566 0.15794 0.15978 0.15996 Eigenvalues --- 0.15999 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16018 0.16052 0.16170 0.16683 0.16991 Eigenvalues --- 0.18922 0.19293 0.20720 0.22019 0.22245 Eigenvalues --- 0.22869 0.22922 0.23231 0.23556 0.24133 Eigenvalues --- 0.24386 0.24731 0.24889 0.24937 0.24979 Eigenvalues --- 0.25030 0.25135 0.25331 0.25980 0.26591 Eigenvalues --- 0.28377 0.29096 0.29435 0.30565 0.30959 Eigenvalues --- 0.33074 0.33231 0.34389 0.34556 0.34622 Eigenvalues --- 0.34703 0.34900 0.34978 0.35379 0.35443 Eigenvalues --- 0.35493 0.35513 0.35545 0.35581 0.35596 Eigenvalues --- 0.35637 0.35834 0.36095 0.36131 0.36503 Eigenvalues --- 0.38319 0.40058 0.40889 0.42130 0.42512 Eigenvalues --- 0.42930 0.43415 0.45799 0.45927 0.46596 Eigenvalues --- 0.46823 0.46959 0.47281 0.47632 0.47697 Eigenvalues --- 0.48070 0.49459 0.49667 0.50938 0.52441 Eigenvalues --- 0.53167 0.53686 0.54164 0.56049 0.60232 Eigenvalues --- 0.65002 0.68892 1.29908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.39111747D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52590854D-03 Quartic linear search produced a step of -0.43623. Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 0.00000 -0.00000 2.54487 R9 2.73558 0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 -0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61644 0.00000 -0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 -0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 0.00000 1.94491 A16 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 0.00000 1.85667 A18 1.93023 -0.00000 -0.00000 0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 -0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 0.00000 0.00000 -0.00000 0.00000 1.86515 A24 1.92140 -0.00000 -0.00000 0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 0.00000 -0.00000 1.88714 A30 1.91105 0.00000 -0.00000 0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 0.00000 1.88912 A33 1.91554 0.00000 -0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 0.00000 -0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98748 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3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 0.00000 -0.00000 3.13042 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01022 -0.00000 -0.00000 0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.401862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963157 7.935186 6.652510 2 9 0 -2.032121 10.792570 2.892832 3 9 0 2.331543 9.568318 -0.072457 4 8 0 1.107690 8.410887 4.417652 5 7 0 1.139588 11.153869 5.063908 6 7 0 2.169602 10.877915 5.888343 7 7 0 2.735952 12.511891 4.433119 8 7 0 -0.479087 7.355677 6.488456 9 7 0 3.707041 4.240146 12.055736 10 6 0 3.099825 11.716743 5.474148 11 6 0 1.497519 12.123501 4.200623 12 6 0 -0.086621 10.387381 5.130829 13 6 0 -0.046792 9.169957 4.171861 14 6 0 -1.327753 8.298837 4.358221 15 6 0 -1.293941 7.069426 3.440512 16 6 0 -1.458090 7.853044 5.791279 17 6 0 -2.195124 7.250816 8.028181 18 6 0 -0.874515 7.014104 7.766938 19 6 0 2.935982 4.712630 11.333156 20 6 0 0.108776 6.431310 8.698232 21 6 0 -0.140760 6.387469 10.075642 22 6 0 0.780830 5.822403 10.942787 23 6 0 1.975713 5.298436 10.436278 24 6 0 2.241127 5.346063 9.063887 25 6 0 1.310380 5.910193 8.204074 26 6 0 0.049450 9.668487 2.734894 27 6 0 1.164462 9.370401 1.952914 28 6 0 1.249250 9.868030 0.661427 29 6 0 0.262436 10.663484 0.101318 30 6 0 -0.854612 10.967656 0.872858 31 6 0 -0.938847 10.468365 2.161511 32 1 0 4.072610 11.761381 5.942195 33 1 0 0.829836 12.506590 3.440834 34 1 0 1.008744 8.009114 5.298370 35 1 0 -2.196725 8.914557 4.111019 36 1 0 -2.751920 7.043175 8.929635 37 1 0 -1.053386 6.814335 10.477931 38 1 0 0.587643 5.791438 12.009065 39 1 0 3.170219 4.940086 8.680023 40 1 0 1.505396 5.945511 7.138527 41 1 0 1.961440 8.760585 2.358351 42 1 0 0.373070 11.032144 -0.911274 43 1 0 -1.659542 11.585393 0.492330 44 1 0 -0.930280 11.037337 4.891362 45 1 0 -0.179714 10.045044 6.163227 46 1 0 -0.401016 6.477159 3.649877 47 1 0 -2.177294 6.448380 3.604668 48 1 0 -1.274186 7.375584 2.392150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813175 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668263 4.225625 4.795680 0.000000 5 N 5.451247 3.860550 5.506085 2.818264 0.000000 6 N 5.965636 5.160895 6.105113 3.062157 1.347877 7 N 7.638833 5.297459 5.397072 4.412449 2.188721 8 N 2.556042 5.210822 7.472684 2.814171 4.367575 9 N 9.345572 12.642431 13.318201 9.082512 10.162531 10 C 7.242131 5.818433 5.997568 4.001683 2.080302 11 C 6.591765 3.992500 5.048145 3.739327 1.346685 12 C 4.074706 2.992954 5.795909 2.416925 1.447609 13 C 4.022868 2.865366 4.881537 1.403364 2.477731 14 C 2.840871 2.976945 5.884976 2.438744 3.838877 15 C 3.721928 3.834927 5.632899 2.919273 5.023958 16 C 1.735999 4.167892 7.189359 2.963321 4.262915 17 C 1.717763 6.240385 9.564615 5.028943 5.927988 18 C 2.540230 6.274853 8.846408 4.134955 5.338599 19 C 8.191041 11.527654 12.410926 8.052574 9.166246 20 C 3.985398 7.570119 9.576352 4.820780 6.047599 21 C 4.698850 8.635677 10.918516 6.137238 7.033871 22 C 6.073531 9.870007 11.737641 7.027409 7.944461 23 C 6.757351 10.156369 11.348657 6.831154 7.990467 24 C 6.293081 9.273996 10.065207 5.680257 7.137495 25 C 4.977054 7.951051 9.106350 4.542196 6.114405 26 C 5.237160 2.370959 3.619282 2.352255 2.969691 27 C 6.417420 3.622727 2.345928 2.645529 3.586037 28 C 7.574518 4.074474 1.341555 4.031443 4.587728 29 C 7.795266 3.615827 2.347507 4.941598 5.063316 30 C 6.859024 2.344670 3.606016 4.790957 4.645041 31 C 5.539305 1.354691 4.061545 3.675827 3.635068 32 H 8.040294 6.892383 6.634522 4.726604 3.121390 33 H 6.752732 3.380676 4.819936 4.219734 2.135455 34 H 4.197042 4.772956 5.746886 0.973076 3.156197 35 H 2.829445 2.244551 6.199523 3.356616 4.129588 36 H 2.454711 7.142764 10.642162 6.093047 6.854596 37 H 4.420111 8.620790 11.417218 6.629194 7.276836 38 H 6.774697 10.722881 12.777683 8.047453 8.791787 39 H 7.120375 9.736914 9.936288 5.870970 7.470666 40 H 4.915586 7.350778 8.112062 3.693157 5.618261 41 H 6.585799 4.512557 2.588095 2.256524 3.704496 42 H 8.827932 4.507056 2.584959 5.983987 6.025376 43 H 7.278134 2.555346 4.507364 5.757014 5.377793 44 H 4.105797 2.295231 6.118579 3.357970 2.080314 45 H 3.526819 3.832191 6.739246 2.715678 2.044151 46 H 4.207875 4.675082 5.556790 2.570015 5.122944 47 H 3.481021 4.404518 6.601885 3.911969 5.939084 48 H 4.616974 3.535668 4.887090 3.293607 5.219199 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447679 6.414627 0.000000 9 N 9.190236 11.290221 7.630519 0.000000 10 C 1.319282 1.359562 5.732044 9.979254 0.000000 11 C 2.202630 1.318566 5.645644 11.346016 2.086793 12 C 2.430019 3.601009 3.344908 10.006733 3.469656 13 C 3.282655 4.356655 2.974072 10.027451 4.252442 14 C 4.606995 5.853985 2.479453 10.053550 5.703580 15 C 5.700227 6.844394 3.167946 10.355517 6.711067 16 C 4.724342 6.414004 1.300721 8.886790 5.983589 17 C 6.065112 8.057226 2.307928 7.753765 7.382687 18 C 5.265434 7.373974 1.381142 6.861434 6.570166 19 C 8.260997 10.415326 6.489955 1.157538 9.133040 20 C 5.649317 7.878244 2.466404 5.387165 6.875820 21 C 6.560133 8.810340 3.730925 4.830874 7.750890 22 C 7.282465 9.536642 4.876412 3.507835 8.368213 23 C 7.200826 9.415404 5.083659 2.596174 8.190301 24 C 6.378916 8.546225 4.250995 3.510430 7.362686 25 C 5.547894 7.735294 2.869662 4.834082 6.661128 26 C 3.987730 4.264529 4.440458 11.389598 4.582974 27 C 4.332494 4.299995 5.227954 11.612547 4.652961 28 C 5.402551 4.840035 6.576726 12.943882 5.477650 29 C 6.096959 5.319717 7.230973 14.001167 6.166639 30 C 5.857389 5.286991 6.687477 13.824791 6.113148 31 C 4.870263 4.779158 5.350015 12.580568 5.370558 32 H 2.098774 2.151100 6.358190 9.699382 1.080449 33 H 3.230766 2.148938 6.126433 12.281243 3.148186 34 H 3.150504 4.899685 2.014181 8.194383 4.260285 35 H 5.106708 6.113581 3.321534 10.946374 6.145227 36 H 6.940898 8.957805 3.350043 7.703743 8.247760 37 H 6.925652 9.130224 4.066791 5.637161 8.143747 38 H 8.114067 10.352521 5.836256 3.484154 9.171992 39 H 6.637208 8.692354 4.894434 3.489059 7.497044 40 H 5.131543 7.207694 2.519788 5.651058 6.214457 41 H 4.121560 4.356240 4.998771 10.840700 4.443308 42 H 7.034635 6.027884 8.306538 15.012992 6.976925 43 H 6.654308 5.975665 7.432193 14.712757 6.891106 44 H 3.260162 3.978135 4.038428 10.910307 4.128315 45 H 2.507692 4.192818 2.725453 9.139221 3.744968 46 H 5.566458 6.846315 2.972443 9.619711 6.560266 47 H 6.612976 7.848088 3.467466 10.531963 7.687561 48 H 6.029043 6.828500 4.172805 11.314967 6.890309 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333038 1.550266 0.000000 14 C 4.757631 2.549381 1.560270 0.000000 15 C 5.823547 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956347 2.519631 1.506444 2.483366 17 C 7.213104 4.762192 4.813485 3.913986 4.678861 18 C 6.667165 4.353028 4.272869 3.670874 4.347061 19 C 10.385722 8.933521 8.947002 8.926928 9.259620 20 C 7.386348 5.330577 5.292677 4.938317 5.478907 21 C 8.372686 6.360299 6.527304 6.144199 6.769035 22 C 9.256039 7.441126 7.598455 7.344070 7.883138 23 C 9.257082 7.635337 7.636892 7.540429 7.922612 24 C 8.374840 6.804575 6.617299 6.602959 6.862144 25 C 7.393770 5.607286 5.359731 5.239843 5.551380 26 C 3.205052 2.505160 1.524030 2.531367 3.009604 27 C 3.569689 3.563509 2.535949 3.625588 3.681193 28 C 4.204128 4.693594 3.806596 4.771750 4.692901 29 C 4.523426 5.049163 4.346903 5.122644 5.146822 30 C 4.235861 4.365415 3.842879 4.415225 4.688503 31 C 3.582365 3.090258 2.554043 3.111854 3.648935 32 H 3.129744 4.454817 5.178709 6.607731 7.554649 33 H 1.081590 2.861297 3.526470 4.816842 5.837224 34 H 4.286272 2.623747 1.931511 2.535161 3.104353 35 H 4.894159 2.767988 2.165905 1.093312 2.160812 36 H 8.138243 5.720005 5.871740 4.950027 5.679512 37 H 8.608075 6.503291 6.806520 6.303164 7.046148 38 H 10.094288 8.299847 8.557959 8.275941 8.865308 39 H 8.629276 7.271644 6.968823 7.084556 7.205226 40 H 6.840972 5.127922 4.648381 4.614649 4.772293 41 H 3.862434 3.811516 2.736677 3.877046 3.824735 42 H 5.346675 6.093770 5.429759 6.175058 6.117197 43 H 4.899799 5.042319 4.687669 5.084943 5.405497 44 H 2.747924 1.091580 2.187542 2.818085 4.240463 45 H 3.314349 1.091654 2.179216 2.761391 4.184373 46 H 5.982385 4.193077 2.765701 2.163124 1.091755 47 H 6.787225 4.713365 3.502533 2.171118 1.092226 48 H 5.787542 4.240471 2.809563 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738377 6.610105 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715828 3.026198 2.502235 3.721931 1.400517 22 C 5.972797 4.403589 3.774432 2.455334 2.420837 23 C 6.316094 5.196787 4.265289 1.438637 2.790997 24 C 5.538874 4.937721 3.764526 2.456348 2.420410 25 C 4.154597 3.757228 2.486659 3.723962 1.399860 26 C 3.861347 6.237157 5.763760 10.335506 6.785590 27 C 4.890112 7.258672 6.596396 10.621773 7.433172 28 C 6.140459 8.542984 7.946292 11.971174 8.814872 29 C 6.575290 8.973353 8.565767 12.989022 9.583415 30 C 5.852851 8.173770 7.947283 12.763691 9.096320 31 C 4.503858 6.807986 6.584594 11.500516 7.753971 32 H 6.773959 7.998813 7.095095 8.946468 7.191480 33 H 5.693389 7.603768 7.196345 11.290279 8.066547 34 H 2.520434 4.276874 3.260450 7.141407 3.854669 35 H 2.120298 4.255842 4.327321 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600044 2.934537 37 H 4.817407 2.737765 2.724222 4.589513 2.159781 38 H 6.862660 5.071588 4.650640 2.671213 3.405930 39 H 6.184773 5.878033 4.636286 2.673148 3.405366 40 H 3.773064 4.023575 2.683424 4.600162 2.149239 41 H 4.929687 7.190508 6.351823 9.893574 7.003712 42 H 7.640945 10.040314 9.644298 14.015379 10.657398 43 H 6.484587 8.710020 8.627449 13.633680 9.850297 44 H 3.350844 5.077125 4.945549 9.820724 6.065260 45 H 2.564655 3.917606 3.498748 8.054214 4.423636 46 H 2.756097 4.794467 4.178840 8.560485 5.074237 47 H 2.696591 4.495741 4.397928 9.428040 5.583082 48 H 3.437422 5.712140 5.401736 10.235156 6.524639 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398632 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042875 9.093777 9.061961 7.971382 6.754749 27 C 8.751011 9.672295 9.444919 8.241385 7.146421 28 C 10.132812 11.058611 10.814649 9.593400 8.518200 29 C 10.859742 11.884538 11.769896 10.607441 9.452333 30 C 10.304316 11.425926 11.472131 10.405713 9.165798 31 C 8.940030 10.082315 10.183055 9.164770 7.896108 32 H 7.982280 8.432864 8.146375 7.365840 6.854371 33 H 9.077795 10.047888 10.109735 9.213229 8.150571 34 H 5.174303 6.057482 5.889049 4.773858 3.597161 35 H 6.796314 8.068476 8.396099 7.547157 6.170825 36 H 2.925994 4.245396 5.259715 5.275294 4.279296 37 H 1.084867 2.136438 3.387496 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393386 2.146543 1.083821 41 H 8.343112 9.149826 8.788606 7.530033 6.536137 42 H 11.939403 12.954784 12.814476 11.632926 10.497737 43 H 11.007496 12.181113 12.313529 11.296727 10.024935 44 H 7.008664 8.169650 8.492695 7.736820 6.502478 45 H 5.355965 6.449615 6.740558 6.029487 4.845867 46 H 6.431659 7.417008 7.286527 6.129584 4.898065 47 H 6.784149 7.936645 8.077173 7.109192 5.797245 48 H 7.829245 8.930222 8.921008 7.809510 6.527312 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554529 5.485296 6.280338 7.059649 7.113768 33 H 3.026909 3.487343 3.855257 3.856339 3.435140 34 H 3.200808 3.615166 5.001465 5.883197 5.640056 35 H 2.739970 4.020297 4.968253 5.018359 4.062287 36 H 7.287987 8.332387 9.610017 10.006606 9.160403 37 H 8.325686 9.172145 10.535224 11.145467 10.466471 38 H 10.066349 10.689614 12.075810 12.870004 12.364806 39 H 8.212279 8.300888 9.605864 10.714787 10.652826 40 H 5.947462 6.223880 7.576581 8.563091 8.369599 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143884 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899998 4.950441 4.019821 45 H 3.456556 4.470871 5.687097 6.109395 5.412458 46 H 3.350326 3.701520 4.811675 5.527906 5.299259 47 H 4.010485 4.736437 5.665499 5.999404 5.443908 48 H 2.669624 3.181073 3.946570 4.291783 3.922662 31 32 33 34 35 31 C 0.000000 32 H 6.409381 0.000000 33 H 2.986515 4.162658 0.000000 34 H 4.436318 4.886849 4.869264 0.000000 35 H 2.792340 7.124758 4.744673 3.536193 0.000000 36 H 7.799146 8.818190 8.532574 5.316175 5.198978 37 H 9.084487 8.445235 9.244946 5.701555 6.801156 38 H 11.008094 9.197398 10.888824 7.080172 8.937880 39 H 9.483528 7.405409 9.496234 5.052374 8.091743 40 H 7.155503 6.468859 7.561552 2.809145 5.629097 41 H 3.371487 5.128914 4.060154 3.180575 4.515074 42 H 3.388359 7.822302 4.617734 6.935594 6.025898 43 H 2.133850 7.911356 3.967276 6.558014 4.529552 44 H 2.788529 5.163080 2.713069 3.618785 2.592106 45 H 4.095024 4.590961 3.806550 2.511060 3.091584 46 H 4.293509 7.293220 6.157331 2.655530 3.062373 47 H 4.447104 8.529555 6.765470 3.931331 2.517697 48 H 3.119446 7.773433 5.643923 3.749566 2.484759 36 37 38 39 40 36 H 0.000000 37 H 2.309677 0.000000 38 H 4.711943 2.466508 0.000000 39 H 6.289438 4.958238 4.298490 0.000000 40 H 4.747386 4.295793 4.958644 2.481678 0.000000 41 H 8.267227 8.877199 10.190163 7.484711 5.566211 42 H 11.068917 12.228601 13.944396 11.701717 9.589332 43 H 9.644332 11.083440 13.086440 11.598492 9.273458 44 H 5.964843 7.004188 8.971356 8.267074 6.075274 45 H 4.824984 5.460536 7.270200 6.604310 4.538389 46 H 5.807149 6.867431 8.445335 6.357569 4.010952 47 H 5.388808 6.974155 8.871884 7.525296 5.128669 48 H 6.710656 8.108243 9.922750 8.075997 5.683245 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467862 5.947212 4.492624 0.000000 45 H 4.550985 7.164391 6.059838 1.779223 0.000000 46 H 3.530336 6.492394 6.135800 4.755694 4.369863 47 H 4.901910 6.921632 6.028567 4.926373 4.844847 48 H 3.519751 5.195815 4.634685 4.446658 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722904 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923080816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000044 -0.000007 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 69. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2034 90. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 69. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3092 1478. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000094 -0.000004234 -0.000002033 2 9 -0.000001122 -0.000001856 -0.000000538 3 9 0.000002019 0.000004331 0.000001448 4 8 0.000000684 0.000001175 0.000000422 5 7 -0.000002911 0.000001218 0.000001279 6 7 -0.000002951 0.000002196 0.000001923 7 7 -0.000004068 0.000003120 0.000002937 8 7 0.000000622 -0.000001275 -0.000000967 9 7 0.000001104 0.000001582 0.000000289 10 6 -0.000003564 0.000003086 0.000002884 11 6 -0.000003545 0.000001620 0.000001861 12 6 -0.000002146 -0.000000541 0.000000496 13 6 -0.000000067 0.000000283 -0.000000095 14 6 0.000000965 -0.000001687 -0.000001002 15 6 0.000002915 -0.000001050 -0.000001439 16 6 0.000000786 -0.000002249 -0.000001266 17 6 -0.000000017 -0.000003908 -0.000001880 18 6 0.000000374 -0.000002233 -0.000001097 19 6 0.000001233 0.000000777 0.000000277 20 6 0.000000661 -0.000001455 -0.000000950 21 6 -0.000000153 -0.000002254 -0.000001103 22 6 0.000000031 -0.000001504 -0.000000784 23 6 0.000000841 0.000000153 -0.000000321 24 6 0.000001623 0.000000934 0.000000050 25 6 0.000001327 0.000000225 -0.000000370 26 6 0.000000220 0.000000646 0.000000220 27 6 0.000001124 0.000002224 0.000000721 28 6 0.000001027 0.000002810 0.000001185 29 6 0.000000654 0.000001868 0.000000635 30 6 -0.000000181 0.000000241 0.000000249 31 6 -0.000000417 -0.000000248 0.000000047 32 1 -0.000004010 0.000004213 0.000003315 33 1 -0.000003476 0.000001275 0.000001660 34 1 0.000000659 0.000000866 0.000000184 35 1 0.000000306 -0.000002411 -0.000001338 36 1 -0.000000266 -0.000004869 -0.000002300 37 1 -0.000000923 -0.000003455 -0.000001422 38 1 -0.000000569 -0.000002111 -0.000000856 39 1 0.000002317 0.000002142 0.000000327 40 1 0.000002042 0.000000769 -0.000000294 41 1 0.000001473 0.000003055 0.000000992 42 1 0.000000714 0.000002357 0.000000949 43 1 -0.000000719 -0.000000508 -0.000000050 44 1 -0.000002574 -0.000001209 0.000000188 45 1 -0.000002067 -0.000000860 0.000000292 46 1 0.000003396 -0.000000205 -0.000001153 47 1 0.000003424 -0.000002272 -0.000002221 48 1 0.000003114 -0.000000773 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004869 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000066 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 20 DE= -3.96D-11 DEPred=-2.40D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 8.35D-05 DXMaxT set to 3.82D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00276 0.00301 0.00400 0.00715 Eigenvalues --- 0.00988 0.01112 0.01219 0.01374 0.01622 Eigenvalues --- 0.01680 0.01804 0.01889 0.02096 0.02100 Eigenvalues --- 0.02151 0.02157 0.02186 0.02192 0.02203 Eigenvalues --- 0.02209 0.02210 0.02216 0.02228 0.02234 Eigenvalues --- 0.02245 0.02267 0.02268 0.02294 0.02417 Eigenvalues --- 0.02451 0.02491 0.02842 0.03460 0.04558 Eigenvalues --- 0.04754 0.05000 0.05441 0.05548 0.05575 Eigenvalues --- 0.05673 0.05897 0.06554 0.06775 0.07004 Eigenvalues --- 0.07392 0.08269 0.08581 0.09576 0.12747 Eigenvalues --- 0.15042 0.15581 0.15825 0.15977 0.15996 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16016 0.16053 0.16169 0.16617 0.17017 Eigenvalues --- 0.18922 0.19580 0.20728 0.21999 0.22124 Eigenvalues --- 0.22682 0.22917 0.23361 0.23542 0.24036 Eigenvalues --- 0.24449 0.24755 0.24834 0.24943 0.25011 Eigenvalues --- 0.25080 0.25115 0.25371 0.25984 0.26438 Eigenvalues --- 0.28690 0.29083 0.29497 0.30536 0.31120 Eigenvalues --- 0.33168 0.33320 0.34406 0.34554 0.34630 Eigenvalues --- 0.34706 0.34852 0.34972 0.35379 0.35447 Eigenvalues --- 0.35493 0.35537 0.35551 0.35583 0.35598 Eigenvalues --- 0.35612 0.35843 0.36092 0.36238 0.36616 Eigenvalues --- 0.38387 0.39983 0.40861 0.42137 0.42514 Eigenvalues --- 0.43049 0.43468 0.45802 0.45997 0.46579 Eigenvalues --- 0.46802 0.46957 0.47304 0.47566 0.47705 Eigenvalues --- 0.48079 0.49211 0.49651 0.50857 0.52482 Eigenvalues --- 0.53083 0.53711 0.54174 0.56155 0.60300 Eigenvalues --- 0.65075 0.69374 1.29997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-7.90075309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45542354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.050043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963164 7.935177 6.652511 2 9 0 -2.032124 10.792577 2.892832 3 9 0 2.331527 9.568301 -0.072465 4 8 0 1.107685 8.410896 4.417656 5 7 0 1.139596 11.153868 5.063909 6 7 0 2.169585 10.877927 5.888379 7 7 0 2.735997 12.511843 4.433111 8 7 0 -0.479088 7.355693 6.488462 9 7 0 3.707053 4.240158 12.055731 10 6 0 3.099832 11.716726 5.474178 11 6 0 1.497565 12.123462 4.200597 12 6 0 -0.086622 10.387394 5.130824 13 6 0 -0.046796 9.169966 4.171862 14 6 0 -1.327759 8.298849 4.358227 15 6 0 -1.293953 7.069439 3.440517 16 6 0 -1.458093 7.853055 5.791285 17 6 0 -2.195129 7.250803 8.028180 18 6 0 -0.874517 7.014106 7.766941 19 6 0 2.935991 4.712640 11.333152 20 6 0 0.108776 6.431314 8.698233 21 6 0 -0.140780 6.387425 10.075638 22 6 0 0.780813 5.822361 10.942781 23 6 0 1.975720 5.298444 10.436275 24 6 0 2.241154 5.346119 9.063890 25 6 0 1.310403 5.910246 8.204079 26 6 0 0.049445 9.668489 2.734893 27 6 0 1.164452 9.370396 1.952911 28 6 0 1.249239 9.868019 0.661421 29 6 0 0.262425 10.663474 0.101312 30 6 0 -0.854620 10.967653 0.872854 31 6 0 -0.938853 10.468368 2.161509 32 1 0 4.072605 11.761366 5.942248 33 1 0 0.829907 12.506533 3.440778 34 1 0 1.008738 8.009125 5.298375 35 1 0 -2.196730 8.914571 4.111028 36 1 0 -2.751928 7.043151 8.929629 37 1 0 -1.053425 6.814251 10.477926 38 1 0 0.587609 5.791359 12.009054 39 1 0 3.170264 4.940181 8.680029 40 1 0 1.505435 5.945600 7.138536 41 1 0 1.961430 8.760579 2.358347 42 1 0 0.373057 11.032130 -0.911281 43 1 0 -1.659549 11.585391 0.492326 44 1 0 -0.930274 11.037357 4.891352 45 1 0 -0.179723 10.045061 6.163224 46 1 0 -0.401029 6.477170 3.649877 47 1 0 -2.177307 6.448394 3.604676 48 1 0 -1.274203 7.375597 2.392154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813185 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668265 4.225623 4.795682 0.000000 5 N 5.451263 3.860559 5.506094 2.818254 0.000000 6 N 5.965634 5.160906 6.105163 3.062173 1.347877 7 N 7.638851 5.297482 5.397060 4.412415 2.188721 8 N 2.556042 5.210820 7.472681 2.814168 4.367565 9 N 9.345573 12.642430 13.318195 9.082508 10.162519 10 C 7.242134 5.818451 5.997606 4.001674 2.080302 11 C 6.591792 3.992519 5.048109 3.739287 1.346686 12 C 4.074726 2.992952 5.795911 2.416925 1.447609 13 C 4.022875 2.865364 4.881538 1.403363 2.477729 14 C 2.840871 2.976943 5.884974 2.438745 3.838876 15 C 3.721918 3.834920 5.632891 2.919277 5.023956 16 C 1.735999 4.167893 7.189357 2.963319 4.262914 17 C 1.717763 6.240395 9.564615 5.028944 5.928002 18 C 2.540231 6.274857 8.846407 4.134955 5.338601 19 C 8.191042 11.527654 12.410919 8.052570 9.166235 20 C 3.985398 7.570122 9.576349 4.820778 6.047596 21 C 4.698849 8.635696 10.918529 6.137251 7.033901 22 C 6.073531 9.870022 11.737650 7.027419 7.944484 23 C 6.757352 10.156370 11.348652 6.831150 7.990458 24 C 6.293083 9.273983 10.065186 5.680237 7.137452 25 C 4.977056 7.951036 9.106329 4.542173 6.114361 26 C 5.237166 2.370959 3.619282 2.352255 2.969697 27 C 6.417422 3.622727 2.345928 2.645531 3.586043 28 C 7.574521 4.074474 1.341555 4.031445 4.587737 29 C 7.795270 3.615827 2.347507 4.941599 5.063327 30 C 6.859031 2.344670 3.606016 4.790957 4.645053 31 C 5.539313 1.354691 4.061545 3.675827 3.635077 32 H 8.040289 6.892402 6.634581 4.726603 3.121390 33 H 6.752770 3.380696 4.819850 4.219679 2.135455 34 H 4.197042 4.772953 5.746889 0.973076 3.156186 35 H 2.829447 2.244549 6.199524 3.356616 4.129589 36 H 2.454710 7.142775 10.642162 6.093049 6.854616 37 H 4.420111 8.620822 11.417243 6.629219 7.276895 38 H 6.774696 10.722905 12.777702 8.047471 8.791828 39 H 7.120377 9.736890 9.936253 5.870938 7.470598 40 H 4.915589 7.350749 8.112024 3.693112 5.618182 41 H 6.585799 4.512556 2.588095 2.256526 3.704498 42 H 8.827935 4.507057 2.584959 5.983989 6.025388 43 H 7.278142 2.555346 4.507364 5.757015 5.377806 44 H 4.105830 2.295228 6.118575 3.357970 2.080316 45 H 3.526834 3.832183 6.739250 2.715680 2.044149 46 H 4.207866 4.675075 5.556778 2.570019 5.122940 47 H 3.481005 4.404512 6.601877 3.911972 5.939082 48 H 4.616964 3.535657 4.887084 3.293614 5.219198 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447663 6.414603 0.000000 9 N 9.190212 11.290175 7.630518 0.000000 10 C 1.319282 1.359562 5.732020 9.979209 0.000000 11 C 2.202630 1.318566 5.645627 11.345988 2.086793 12 C 2.430017 3.601009 3.344910 10.006738 3.469655 13 C 3.282668 4.356642 2.974071 10.027451 4.252444 14 C 4.606998 5.853977 2.479453 10.053550 5.703577 15 C 5.700239 6.844378 3.167951 10.355520 6.711066 16 C 4.724334 6.413995 1.300721 8.886790 5.983577 17 C 6.065106 8.057237 2.307928 7.753767 7.382683 18 C 5.265422 7.373964 1.381142 6.861435 6.570148 19 C 8.260974 10.415284 6.489955 1.157538 9.132997 20 C 5.649300 7.878223 2.466404 5.387165 6.875793 21 C 6.560147 8.810360 3.730928 4.830874 7.750900 22 C 7.282473 9.536652 4.876415 3.507835 8.368214 23 C 7.200804 9.415367 5.083659 2.596174 8.190261 24 C 6.378863 8.546144 4.250992 3.510430 7.362607 25 C 5.547838 7.735218 2.869658 4.834082 6.661052 26 C 3.987758 4.264525 4.440456 11.389595 4.582992 27 C 4.332535 4.299981 5.227951 11.612542 4.652986 28 C 5.402596 4.840031 6.576724 12.943877 5.477685 29 C 6.096999 5.319728 7.230971 14.001163 6.166677 30 C 5.857419 5.287011 6.687476 13.824788 6.113181 31 C 4.870286 4.779172 5.350014 12.580566 5.370582 32 H 2.098774 2.151100 6.358162 9.699323 1.080449 33 H 3.230766 2.148938 6.126418 12.281219 3.148186 34 H 3.150508 4.899651 2.014176 8.194380 4.260268 35 H 5.106707 6.113583 3.321534 10.946373 6.145228 36 H 6.940894 8.957824 3.350043 7.703747 8.247761 37 H 6.925691 9.130283 4.066798 5.637160 8.143789 38 H 8.114092 10.352556 5.836260 3.484154 9.172015 39 H 6.637130 8.692236 4.894429 3.489060 7.496933 40 H 5.131456 7.207577 2.519780 5.651058 6.214345 41 H 4.121604 4.356212 4.998768 10.840694 4.443328 42 H 7.034677 6.027899 8.306536 15.012988 6.976966 43 H 6.654334 5.975694 7.432192 14.712756 6.891139 44 H 3.260155 3.978145 4.038438 10.910318 4.128315 45 H 2.507679 4.192818 2.725455 9.139232 3.744960 46 H 5.566472 6.846288 2.972450 9.619716 6.560262 47 H 6.612983 7.848075 3.467471 10.531966 7.687559 48 H 6.029061 6.828486 4.172809 11.314972 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333019 1.550266 0.000000 14 C 4.757622 2.549382 1.560270 0.000000 15 C 5.823526 3.914540 2.549997 1.534531 0.000000 16 C 5.431628 2.956352 2.519632 1.506444 2.483366 17 C 7.213126 4.762213 4.813492 3.913986 4.678853 18 C 6.667166 4.353040 4.272873 3.670875 4.347060 19 C 10.385697 8.933526 8.947002 8.926928 9.259623 20 C 7.386340 5.330587 5.292679 4.938317 5.478908 21 C 8.372718 6.360335 6.527322 6.144205 6.769031 22 C 9.256061 7.441157 7.598470 7.344075 7.883136 23 C 9.257062 7.635344 7.636892 7.540430 7.922615 24 C 8.374779 6.804557 6.617284 6.602955 6.862152 25 C 7.393710 5.607265 5.359714 5.239838 5.551389 26 C 3.205032 2.505160 1.524030 2.531366 3.009599 27 C 3.569654 3.563511 2.535950 3.625586 3.681187 28 C 4.204099 4.693595 3.806597 4.771748 4.692894 29 C 4.523414 5.049163 4.346902 5.122642 5.146813 30 C 4.235863 4.365413 3.842878 4.415223 4.688495 31 C 3.582366 3.090257 2.554042 3.111853 3.648928 32 H 3.129743 4.454815 5.178715 6.607729 7.554654 33 H 1.081590 2.861299 3.526439 4.816829 5.837189 34 H 4.286238 2.623748 1.931511 2.535161 3.104358 35 H 4.894162 2.767986 2.165905 1.093312 2.160812 36 H 8.138274 5.720030 5.871749 4.950026 5.679502 37 H 8.608144 6.503350 6.806551 6.303175 7.046141 38 H 10.094333 8.299890 8.557981 8.275948 8.865303 39 H 8.629181 7.271608 6.968796 7.084549 7.205238 40 H 6.840872 5.127874 4.648345 4.614639 4.772309 41 H 3.862387 3.811519 2.736678 3.877045 3.824731 42 H 5.346664 6.093770 5.429759 6.175056 6.117188 43 H 4.899812 5.042317 4.687668 5.084941 5.405489 44 H 2.747939 1.091580 2.187544 2.818092 4.240467 45 H 3.314355 1.091653 2.179216 2.761387 4.184372 46 H 5.982354 4.193079 2.765701 2.163124 1.091755 47 H 6.787209 4.713366 3.502532 2.171118 1.092226 48 H 5.787519 4.240470 2.809563 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438636 2.790997 24 C 5.538871 4.937724 3.764527 2.456348 2.420411 25 C 4.154594 3.757232 2.486659 3.723962 1.399860 26 C 3.861347 6.237163 5.763762 10.335504 6.785591 27 C 4.890111 7.258675 6.596396 10.621768 7.433171 28 C 6.140458 8.542986 7.946292 11.971170 8.814871 29 C 6.575289 8.973356 8.565768 12.989018 9.583415 30 C 5.852851 8.173776 7.947286 12.763689 9.096321 31 C 4.503859 6.807994 6.584597 11.500515 7.753972 32 H 6.773944 7.998799 7.095069 8.946412 7.191444 33 H 5.693390 7.603802 7.196353 11.290258 8.066546 34 H 2.520431 4.276874 3.260449 7.141404 3.854667 35 H 2.120298 4.255843 4.327322 9.806127 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023581 2.683425 4.600161 2.149240 41 H 4.929685 7.190508 6.351822 9.893568 7.003710 42 H 7.640944 10.040317 9.644298 14.015374 10.657397 43 H 6.484588 8.710028 8.627452 13.633679 9.850299 44 H 3.350858 5.077159 4.945570 9.820735 6.065279 45 H 2.564656 3.917627 3.498762 8.054225 4.423650 46 H 2.756097 4.794459 4.178840 8.560490 5.074239 47 H 2.696590 4.495727 4.397924 9.428043 5.583081 48 H 3.437422 5.712133 5.401736 10.235160 6.524640 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093791 9.061960 7.971365 6.754731 27 C 8.751025 9.672306 9.444915 8.241366 7.146400 28 C 10.132826 11.058623 10.814646 9.593381 8.518180 29 C 10.859758 11.884551 11.769893 10.607423 9.452315 30 C 10.304333 11.425940 11.472130 10.405697 9.165781 31 C 8.940047 10.082329 10.183054 9.164755 7.896092 32 H 7.982278 8.432853 8.146323 7.365749 6.854287 33 H 9.077835 10.047916 10.109719 9.213172 8.150516 34 H 5.174315 6.057492 5.889046 4.773840 3.597139 35 H 6.796320 8.068481 8.396098 7.547152 6.170820 36 H 2.925989 4.245394 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407018 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343124 9.149835 8.788601 7.530012 6.536115 42 H 11.939418 12.954796 12.814473 11.632907 10.497718 43 H 11.007514 12.181128 12.313529 11.296712 10.024919 44 H 7.008708 8.169688 8.492708 7.736809 6.502465 45 H 5.356006 6.449651 6.740570 6.029475 4.845850 46 H 6.431655 7.417006 7.286531 6.129595 4.898077 47 H 6.784136 7.936635 8.077175 7.109207 5.797260 48 H 7.829243 8.930221 8.921011 7.809517 6.527320 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403873 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554555 5.485335 6.280389 7.059700 7.113809 33 H 3.026861 3.487266 3.855180 3.856285 3.435115 34 H 3.200808 3.615168 5.001467 5.883198 5.640056 35 H 2.739971 4.020298 4.968254 5.018359 4.062287 36 H 7.287993 8.332389 9.610020 10.006610 9.160411 37 H 8.325716 9.172172 10.535251 11.145496 10.466503 38 H 10.066371 10.689634 12.075831 12.870026 12.364829 39 H 8.212250 8.300856 9.605831 10.714755 10.652797 40 H 5.947427 6.223842 7.576544 8.563056 8.369567 41 H 2.149832 1.082326 2.147836 3.406146 3.874016 42 H 3.906255 3.404594 2.143884 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899993 4.950434 4.019814 45 H 3.456555 4.470874 5.687099 6.109394 5.412455 46 H 3.350319 3.701511 4.811663 5.527894 5.299249 47 H 4.010481 4.736431 5.665492 5.999396 5.443901 48 H 2.669619 3.181068 3.946563 4.291773 3.922650 31 32 33 34 35 31 C 0.000000 32 H 6.409410 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436318 4.886836 4.869223 0.000000 35 H 2.792340 7.124758 4.744677 3.536192 0.000000 36 H 7.799154 8.818178 8.532619 5.316176 5.198979 37 H 9.084519 8.445266 9.245024 5.701578 6.801168 38 H 11.008117 9.197409 10.888877 7.080187 8.937887 39 H 9.483501 7.405284 9.496142 5.052345 8.091735 40 H 7.155471 6.468741 7.561455 2.809099 5.629088 41 H 3.371487 5.128950 4.060070 3.180577 4.515075 42 H 3.388359 7.822359 4.617683 6.935595 6.025899 43 H 2.133850 7.911397 3.967273 6.558013 4.529553 44 H 2.788524 5.163078 2.713094 3.618788 2.592110 45 H 4.095020 4.590951 3.806561 2.511063 3.091575 46 H 4.293501 7.293222 6.157283 2.655537 3.062373 47 H 4.447099 8.529556 6.765445 3.931334 2.517698 48 H 3.119437 7.773448 5.643881 3.749573 2.484759 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958238 4.298491 0.000000 40 H 4.747397 4.295794 4.958644 2.481677 0.000000 41 H 8.267228 8.877224 10.190181 7.484676 5.566169 42 H 11.068921 12.228630 13.944418 11.701685 9.589297 43 H 9.644342 11.083473 13.086465 11.598464 9.273428 44 H 5.964880 7.004256 8.971408 8.267045 6.075237 45 H 4.825009 5.460600 7.270249 6.604281 4.538345 46 H 5.807138 6.867423 8.445330 6.357586 4.010974 47 H 5.388790 6.974132 8.871867 7.525319 5.128699 48 H 6.710646 8.108240 9.922747 8.076008 5.683258 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947205 4.492617 0.000000 45 H 4.550990 7.164390 6.059833 1.779223 0.000000 46 H 3.530328 6.492382 6.135790 4.755698 4.369867 47 H 4.901906 6.921623 6.028560 4.926379 4.844845 48 H 3.519749 5.195804 4.634674 4.446657 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926001063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000028 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1631 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2769 372. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000130 -0.000004357 -0.000002164 2 9 -0.000001130 -0.000001752 -0.000000637 3 9 0.000002126 0.000004325 0.000001375 4 8 0.000000783 0.000001114 0.000000324 5 7 -0.000002800 0.000001180 0.000001187 6 7 -0.000002795 0.000001987 0.000001469 7 7 -0.000003788 0.000002797 0.000002835 8 7 0.000000568 -0.000001319 -0.000000817 9 7 0.000001051 0.000001647 0.000000240 10 6 -0.000003500 0.000003564 0.000003194 11 6 -0.000004119 0.000001678 0.000002442 12 6 -0.000002046 -0.000000707 0.000000338 13 6 -0.000000470 0.000000399 0.000000065 14 6 0.000001351 -0.000001429 -0.000000983 15 6 0.000002826 -0.000001114 -0.000001232 16 6 0.000000532 -0.000002395 -0.000001236 17 6 -0.000000008 -0.000003808 -0.000001883 18 6 0.000000444 -0.000002323 -0.000001296 19 6 0.000001343 0.000000670 0.000000373 20 6 0.000000677 -0.000001430 -0.000000782 21 6 -0.000000125 -0.000002307 -0.000001293 22 6 0.000000168 -0.000001494 -0.000000871 23 6 0.000000709 0.000000217 -0.000000317 24 6 0.000001479 0.000000948 0.000000025 25 6 0.000001388 0.000000205 -0.000000314 26 6 0.000000266 0.000000610 0.000000166 27 6 0.000001259 0.000002128 0.000000670 28 6 0.000000773 0.000002815 0.000001397 29 6 0.000000824 0.000001936 0.000000479 30 6 -0.000000171 0.000000243 0.000000271 31 6 -0.000000571 -0.000000267 0.000000051 32 1 -0.000003943 0.000004214 0.000003299 33 1 -0.000003422 0.000001341 0.000001639 34 1 0.000000596 0.000000913 0.000000167 35 1 0.000000302 -0.000002426 -0.000001323 36 1 -0.000000216 -0.000004819 -0.000002276 37 1 -0.000000915 -0.000003390 -0.000001414 38 1 -0.000000543 -0.000002089 -0.000000832 39 1 0.000002318 0.000002115 0.000000355 40 1 0.000002016 0.000000741 -0.000000276 41 1 0.000001472 0.000003065 0.000001006 42 1 0.000000703 0.000002345 0.000000988 43 1 -0.000000741 -0.000000516 -0.000000033 44 1 -0.000002675 -0.000001246 0.000000107 45 1 -0.000002084 -0.000000729 0.000000332 46 1 0.000003406 -0.000000182 -0.000001203 47 1 0.000003411 -0.000002304 -0.000002223 48 1 0.000003141 -0.000000794 -0.000001393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004819 RMS 0.000001843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000097 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 21 DE= 5.00D-12 DEPred=-3.05D-11 R=-1.64D-01 Trust test=-1.64D-01 RLast= 1.28D-04 DXMaxT set to 1.91D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00150 0.00281 0.00307 0.00406 0.00707 Eigenvalues --- 0.00983 0.01112 0.01218 0.01330 0.01629 Eigenvalues --- 0.01685 0.01804 0.01895 0.02097 0.02101 Eigenvalues --- 0.02151 0.02158 0.02186 0.02192 0.02202 Eigenvalues --- 0.02209 0.02212 0.02217 0.02232 0.02234 Eigenvalues --- 0.02245 0.02266 0.02268 0.02298 0.02408 Eigenvalues --- 0.02468 0.02491 0.02863 0.03464 0.04582 Eigenvalues --- 0.04735 0.05000 0.05431 0.05511 0.05563 Eigenvalues --- 0.05669 0.05895 0.06551 0.06873 0.06990 Eigenvalues --- 0.07324 0.08271 0.08621 0.09584 0.12717 Eigenvalues --- 0.15141 0.15585 0.15811 0.15981 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16022 0.16042 0.16168 0.16675 0.17104 Eigenvalues --- 0.18929 0.19401 0.20680 0.22014 0.22251 Eigenvalues --- 0.22801 0.22924 0.23256 0.23553 0.24098 Eigenvalues --- 0.24464 0.24770 0.24818 0.24949 0.25012 Eigenvalues --- 0.25034 0.25147 0.25513 0.25980 0.26400 Eigenvalues --- 0.28533 0.29122 0.29534 0.30519 0.31159 Eigenvalues --- 0.33169 0.33414 0.34462 0.34552 0.34626 Eigenvalues --- 0.34701 0.34860 0.34983 0.35379 0.35458 Eigenvalues --- 0.35493 0.35540 0.35548 0.35582 0.35603 Eigenvalues --- 0.35612 0.35851 0.36115 0.36255 0.36585 Eigenvalues --- 0.38361 0.39996 0.40778 0.42147 0.42524 Eigenvalues --- 0.43055 0.43478 0.45806 0.46021 0.46599 Eigenvalues --- 0.46855 0.46966 0.47303 0.47506 0.47692 Eigenvalues --- 0.48077 0.49094 0.49643 0.50801 0.52491 Eigenvalues --- 0.53010 0.53771 0.54189 0.56163 0.60272 Eigenvalues --- 0.65102 0.69339 1.30020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.15218765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49601078D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 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-3.13936 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11464 0.00000 0.00000 0.00000 0.00000 -3.11464 D88 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D89 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D90 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D92 -3.12978 0.00000 0.00000 0.00000 0.00000 -3.12978 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D96 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D101 -3.10787 0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10558 -0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.449259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963157 7.935192 6.652513 2 9 0 -2.032124 10.792571 2.892829 3 9 0 2.331537 9.568313 -0.072461 4 8 0 1.107687 8.410891 4.417653 5 7 0 1.139590 11.153868 5.063909 6 7 0 2.169590 10.877923 5.888364 7 7 0 2.735970 12.511871 4.433120 8 7 0 -0.479088 7.355681 6.488457 9 7 0 3.707046 4.240147 12.055731 10 6 0 3.099824 11.716739 5.474169 11 6 0 1.497539 12.123483 4.200613 12 6 0 -0.086623 10.387385 5.130826 13 6 0 -0.046795 9.169960 4.171860 14 6 0 -1.327756 8.298840 4.358222 15 6 0 -1.293944 7.069427 3.440516 16 6 0 -1.458091 7.853049 5.791281 17 6 0 -2.195123 7.250821 8.028184 18 6 0 -0.874515 7.014108 7.766940 19 6 0 2.935986 4.712630 11.333152 20 6 0 0.108776 6.431313 8.698232 21 6 0 -0.140766 6.387452 10.075640 22 6 0 0.780825 5.822386 10.942784 23 6 0 1.975716 5.298437 10.436275 24 6 0 2.241137 5.346085 9.063886 25 6 0 1.310389 5.910215 8.204074 26 6 0 0.049447 9.668487 2.734892 27 6 0 1.164458 9.370399 1.952911 28 6 0 1.249245 9.868027 0.661424 29 6 0 0.262432 10.663480 0.101314 30 6 0 -0.854616 10.967654 0.872855 31 6 0 -0.938851 10.468365 2.161508 32 1 0 4.072602 11.761381 5.942230 33 1 0 0.829870 12.506561 3.440807 34 1 0 1.008740 8.009116 5.298370 35 1 0 -2.196728 8.914560 4.111020 36 1 0 -2.751919 7.043182 8.929639 37 1 0 -1.053400 6.814302 10.477929 38 1 0 0.587631 5.791405 12.009059 39 1 0 3.170236 4.940122 8.680022 40 1 0 1.505411 5.945547 7.138529 41 1 0 1.961436 8.760583 2.358348 42 1 0 0.373065 11.032139 -0.911278 43 1 0 -1.659545 11.585391 0.492327 44 1 0 -0.930279 11.037344 4.891356 45 1 0 -0.179719 10.045050 6.163224 46 1 0 -0.401022 6.477158 3.649884 47 1 0 -2.177300 6.448384 3.604669 48 1 0 -1.274185 7.375584 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813176 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668262 4.225625 4.795681 0.000000 5 N 5.451245 3.860556 5.506089 2.818260 0.000000 6 N 5.965626 5.160902 6.105140 3.062168 1.347877 7 N 7.638832 5.297472 5.397069 4.412435 2.188721 8 N 2.556041 5.210822 7.472684 2.814170 4.367571 9 N 9.345573 12.642432 13.318199 9.082511 10.162526 10 C 7.242123 5.818444 5.997592 4.001684 2.080302 11 C 6.591768 3.992511 5.048128 3.739309 1.346685 12 C 4.074707 2.992954 5.795910 2.416924 1.447609 13 C 4.022868 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976946 5.884976 2.438744 3.838876 15 C 3.721928 3.834927 5.632899 2.919273 5.023957 16 C 1.735999 4.167892 7.189359 2.963320 4.262913 17 C 1.717763 6.240387 9.564616 5.028942 5.927985 18 C 2.540231 6.274854 8.846408 4.134955 5.338596 19 C 8.191042 11.527655 12.410923 8.052573 9.166241 20 C 3.985398 7.570121 9.576351 4.820779 6.047595 21 C 4.698849 8.635686 10.918522 6.137244 7.033880 22 C 6.073531 9.870015 11.737645 7.027413 7.944469 23 C 6.757352 10.156370 11.348655 6.831153 7.990462 24 C 6.293082 9.273991 10.065198 5.680249 7.137476 25 C 4.977055 7.951045 9.106342 4.542186 6.114385 26 C 5.237161 2.370959 3.619282 2.352255 2.969695 27 C 6.417420 3.622727 2.345928 2.645530 3.586040 28 C 7.574519 4.074474 1.341556 4.031444 4.587732 29 C 7.795267 3.615827 2.347506 4.941598 5.063322 30 C 6.859025 2.344670 3.606016 4.790957 4.645048 31 C 5.539306 1.354691 4.061545 3.675827 3.635074 32 H 8.040282 6.892395 6.634558 4.726610 3.121391 33 H 6.752742 3.380687 4.819892 4.219707 2.135455 34 H 4.197039 4.772955 5.746887 0.973076 3.156193 35 H 2.829445 2.244552 6.199524 3.356615 4.129590 36 H 2.454710 7.142765 10.642162 6.093046 6.854593 37 H 4.420111 8.620804 11.417229 6.629204 7.276857 38 H 6.774696 10.722893 12.777691 8.047460 8.791802 39 H 7.120376 9.736905 9.936274 5.870957 7.470638 40 H 4.915587 7.350766 8.112046 3.693138 5.618227 41 H 6.585799 4.512556 2.588095 2.256525 3.704497 42 H 8.827933 4.507056 2.584959 5.983988 6.025383 43 H 7.278136 2.555346 4.507364 5.757015 5.377801 44 H 4.105803 2.295231 6.118576 3.357970 2.080315 45 H 3.526816 3.832189 6.739248 2.715679 2.044150 46 H 4.207871 4.675084 5.556795 2.570018 5.122945 47 H 3.481023 4.404515 6.601883 3.911971 5.939084 48 H 4.616975 3.535669 4.887087 3.293604 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447673 6.414617 0.000000 9 N 9.190226 11.290199 7.630519 0.000000 10 C 1.319282 1.359562 5.732035 9.979234 0.000000 11 C 2.202630 1.318566 5.645637 11.346003 2.086793 12 C 2.430019 3.601009 3.344910 10.006737 3.469656 13 C 3.282664 4.356651 2.974073 10.027452 4.252447 14 C 4.606998 5.853982 2.479453 10.053550 5.703581 15 C 5.700234 6.844390 3.167945 10.355514 6.711070 16 C 4.724337 6.413999 1.300721 8.886790 5.983583 17 C 6.065098 8.057221 2.307928 7.753766 7.382674 18 C 5.265424 7.373965 1.381142 6.861435 6.570153 19 C 8.260987 10.415306 6.489955 1.157538 9.133020 20 C 5.649306 7.878231 2.466404 5.387165 6.875804 21 C 6.560134 8.810343 3.730926 4.830874 7.750888 22 C 7.282464 9.536642 4.876413 3.507835 8.368208 23 C 7.200815 9.415385 5.083659 2.596174 8.190281 24 C 6.378894 8.546189 4.250993 3.510431 7.362652 25 C 5.547870 7.735259 2.869659 4.834082 6.661095 26 C 3.987747 4.264530 4.440458 11.389598 4.582988 27 C 4.332517 4.299992 5.227954 11.612545 4.652979 28 C 5.402576 4.840037 6.576726 12.943880 5.477673 29 C 6.096981 5.319726 7.230973 14.001166 6.166662 30 C 5.857406 5.287004 6.687478 13.824791 6.113168 31 C 4.870277 4.779168 5.350016 12.580568 5.370574 32 H 2.098774 2.151100 6.358179 9.699355 1.080449 33 H 3.230766 2.148938 6.126427 12.281232 3.148186 34 H 3.150510 4.899672 2.014179 8.194383 4.260283 35 H 5.106709 6.113584 3.321535 10.946374 6.145230 36 H 6.940882 8.957799 3.350043 7.703745 8.247746 37 H 6.925662 9.130243 4.066794 5.637160 8.143757 38 H 8.114072 10.352530 5.836258 3.484154 9.171995 39 H 6.637178 8.692304 4.894431 3.489060 7.496999 40 H 5.131508 7.207643 2.519783 5.651058 6.214411 41 H 4.121585 4.356230 4.998770 10.840698 4.443324 42 H 7.034658 6.027895 8.306538 15.012991 6.976950 43 H 6.654323 5.975682 7.432194 14.712758 6.891126 44 H 3.260158 3.978140 4.038434 10.910313 4.128315 45 H 2.507684 4.192817 2.725455 9.139227 3.744963 46 H 5.566468 6.846308 2.972439 9.619704 6.560271 47 H 6.612982 7.848085 3.467469 10.531965 7.687564 48 H 6.029051 6.828495 4.172802 11.314962 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757628 2.549382 1.560270 0.000000 15 C 5.823539 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956347 2.519631 1.506444 2.483366 17 C 7.213105 4.762194 4.813486 3.913986 4.678860 18 C 6.667161 4.353030 4.272870 3.670874 4.347059 19 C 10.385710 8.933524 8.947003 8.926928 9.259617 20 C 7.386341 5.330580 5.292678 4.938316 5.478905 21 C 8.372696 6.360313 6.527312 6.144201 6.769031 22 C 9.256045 7.441139 7.598462 7.344072 7.883134 23 C 9.257072 7.635341 7.636893 7.540429 7.922609 24 C 8.374813 6.804568 6.617294 6.602956 6.862143 25 C 7.393742 5.607277 5.359724 5.239840 5.551380 26 C 3.205045 2.505160 1.524030 2.531367 3.009604 27 C 3.569674 3.563510 2.535950 3.625588 3.681192 28 C 4.204115 4.693594 3.806596 4.771750 4.692901 29 C 4.523422 5.049163 4.346903 5.122644 5.146823 30 C 4.235864 4.365414 3.842879 4.415226 4.688503 31 C 3.582368 3.090258 2.554043 3.111855 3.648935 32 H 3.129744 4.454817 5.178716 6.607733 7.554656 33 H 1.081590 2.861298 3.526455 4.816836 5.837209 34 H 4.286258 2.623748 1.931511 2.535159 3.104351 35 H 4.894162 2.767989 2.165905 1.093312 2.160812 36 H 8.138245 5.720007 5.871741 4.950027 5.679511 37 H 8.608100 6.503314 6.806533 6.303169 7.046144 38 H 10.094304 8.299865 8.557968 8.275944 8.865304 39 H 8.629235 7.271630 6.968812 7.084552 7.205226 40 H 6.840928 5.127901 4.648366 4.614643 4.772295 41 H 3.862412 3.811517 2.736678 3.877046 3.824735 42 H 5.346671 6.093770 5.429759 6.175058 6.117198 43 H 4.899807 5.042318 4.687669 5.084944 5.405498 44 H 2.747931 1.091580 2.187542 2.818088 4.240466 45 H 3.314351 1.091654 2.179216 2.761389 4.184372 46 H 5.982375 4.193079 2.765704 2.163124 1.091755 47 H 6.787218 4.713365 3.502533 2.171118 1.092226 48 H 5.787532 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937723 3.764526 2.456348 2.420410 25 C 4.154595 3.757230 2.486659 3.723963 1.399860 26 C 3.861347 6.237158 5.763761 10.335506 6.785591 27 C 4.890112 7.258673 6.596396 10.621772 7.433172 28 C 6.140459 8.542985 7.946292 11.971173 8.814871 29 C 6.575291 8.973354 8.565768 12.989021 9.583415 30 C 5.852851 8.173772 7.947285 12.763691 9.096321 31 C 4.503859 6.807987 6.584595 11.500517 7.753972 32 H 6.773951 7.998796 7.095078 8.946442 7.191460 33 H 5.693388 7.603776 7.196346 11.290270 8.066544 34 H 2.520431 4.276872 3.260449 7.141407 3.854667 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817410 2.737761 2.724222 4.589513 2.159781 38 H 6.862661 5.071586 4.650640 2.671212 3.405930 39 H 6.184770 5.878036 4.636286 2.673148 3.405366 40 H 3.773061 4.023578 2.683424 4.600162 2.149239 41 H 4.929687 7.190508 6.351823 9.893572 7.003712 42 H 7.640945 10.040315 9.644298 14.015378 10.657398 43 H 6.484588 8.710022 8.627450 13.633680 9.850298 44 H 3.350849 5.077132 4.945556 9.820730 6.065267 45 H 2.564653 3.917606 3.498750 8.054220 4.423640 46 H 2.756094 4.794462 4.178835 8.560478 5.074231 47 H 2.696593 4.495743 4.397930 9.428042 5.583083 48 H 3.437422 5.712140 5.401734 10.235151 6.524635 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042882 9.093783 9.061961 7.971376 6.754742 27 C 8.751017 9.672300 9.444918 8.241378 7.146412 28 C 10.132817 11.058616 10.814648 9.593392 8.518191 29 C 10.859749 11.884544 11.769895 10.607434 9.452326 30 C 10.304324 11.425932 11.472132 10.405706 9.165791 31 C 8.940038 10.082322 10.183055 9.164764 7.896102 32 H 7.982272 8.432853 8.146350 7.365801 6.854335 33 H 9.077810 10.047898 10.109727 9.213203 8.150546 34 H 5.174308 6.057486 5.889048 4.773851 3.597151 35 H 6.796318 8.068479 8.396099 7.547154 6.170822 36 H 2.925990 4.245395 5.259717 5.275299 4.279300 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343117 9.149830 8.788604 7.530024 6.536128 42 H 11.939410 12.954790 12.814475 11.632919 10.497730 43 H 11.007504 12.181120 12.313530 11.296721 10.024928 44 H 7.008682 8.169666 8.492702 7.736816 6.502472 45 H 5.355981 6.449630 6.740563 6.029482 4.845859 46 H 6.431650 7.416999 7.286520 6.129580 4.898061 47 H 6.784146 7.936643 8.077175 7.109198 5.797252 48 H 7.829241 8.930217 8.921003 7.809505 6.527309 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554548 5.485322 6.280370 7.059680 7.113793 33 H 3.026886 3.487304 3.855218 3.856312 3.435128 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739970 4.020297 4.968254 5.018359 4.062287 36 H 7.287988 8.332387 9.610018 10.006607 9.160405 37 H 8.325699 9.172156 10.535235 11.145480 10.466485 38 H 10.066359 10.689623 12.075819 12.870014 12.364817 39 H 8.212267 8.300875 9.605851 10.714774 10.652814 40 H 5.947447 6.223865 7.576566 8.563076 8.369586 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950438 4.019818 45 H 3.456556 4.470872 5.687098 6.109395 5.412458 46 H 3.350330 3.701525 4.811680 5.527912 5.299263 47 H 4.010483 4.736435 5.665498 5.999402 5.443905 48 H 2.669621 3.181069 3.946567 4.291782 3.922662 31 32 33 34 35 31 C 0.000000 32 H 6.409400 0.000000 33 H 2.986506 4.162658 0.000000 34 H 4.436318 4.886850 4.869245 0.000000 35 H 2.792340 7.124761 4.744676 3.536191 0.000000 36 H 7.799147 8.818169 8.532584 5.316173 5.198978 37 H 9.084501 8.445239 9.244977 5.701564 6.801162 38 H 11.008105 9.197394 10.888845 7.080178 8.937884 39 H 9.483517 7.405360 9.496194 5.052362 8.091739 40 H 7.155490 6.468812 7.561508 2.809125 5.629092 41 H 3.371487 5.128939 4.060112 3.180576 4.515074 42 H 3.388359 7.822335 4.617708 6.935595 6.025899 43 H 2.133850 7.911380 3.967276 6.558013 4.529553 44 H 2.788527 5.163079 2.713082 3.618787 2.592109 45 H 4.095023 4.590955 3.806555 2.511062 3.091581 46 H 4.293513 7.293228 6.157313 2.655528 3.062374 47 H 4.447102 8.529561 6.765458 3.931330 2.517695 48 H 3.119446 7.773442 5.643904 3.749561 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309666 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289443 4.958237 4.298490 0.000000 40 H 4.747392 4.295793 4.958643 2.481678 0.000000 41 H 8.267227 8.877209 10.190171 7.484697 5.566194 42 H 11.068918 12.228614 13.944405 11.701704 9.589318 43 H 9.644334 11.083455 13.086451 11.598481 9.273446 44 H 5.964849 7.004216 8.971378 8.267063 6.075258 45 H 4.824984 5.460561 7.270221 6.604299 4.538370 46 H 5.807143 6.867421 8.445325 6.357567 4.010953 47 H 5.388810 6.974149 8.871879 7.525305 5.128681 48 H 6.710657 8.108241 9.922745 8.075992 5.683242 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467861 5.947209 4.492621 0.000000 45 H 4.550987 7.164391 6.059836 1.779223 0.000000 46 H 3.530340 6.492400 6.135804 4.755698 4.369863 47 H 4.901910 6.921629 6.028564 4.926375 4.844846 48 H 3.519746 5.195814 4.634687 4.446659 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722905 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924256853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000011 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2412 2070. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2412 2070. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000029 -0.000004229 -0.000001990 2 9 -0.000001168 -0.000001843 -0.000000520 3 9 0.000001987 0.000004318 0.000001495 4 8 0.000000820 0.000001180 0.000000351 5 7 -0.000002981 0.000000993 0.000001442 6 7 -0.000002965 0.000002102 0.000002082 7 7 -0.000003902 0.000003067 0.000003051 8 7 0.000000818 -0.000001253 -0.000000891 9 7 0.000001177 0.000001546 0.000000348 10 6 -0.000003734 0.000003272 0.000002493 11 6 -0.000003360 0.000001749 0.000001834 12 6 -0.000002040 -0.000000368 0.000000494 13 6 -0.000000031 0.000000081 0.000000029 14 6 0.000000958 -0.000001569 -0.000001115 15 6 0.000002836 -0.000001105 -0.000001437 16 6 0.000000633 -0.000002285 -0.000001252 17 6 -0.000000123 -0.000003986 -0.000001933 18 6 0.000000380 -0.000002143 -0.000001225 19 6 0.000000906 0.000000992 -0.000000033 20 6 0.000000573 -0.000001446 -0.000000899 21 6 -0.000000168 -0.000002280 -0.000000917 22 6 0.000000081 -0.000001556 -0.000000792 23 6 0.000001005 0.000000041 -0.000000165 24 6 0.000001651 0.000000935 0.000000145 25 6 0.000001538 0.000000145 -0.000000435 26 6 0.000000216 0.000000697 0.000000249 27 6 0.000001084 0.000002210 0.000000765 28 6 0.000001101 0.000002829 0.000001048 29 6 0.000000583 0.000001865 0.000000729 30 6 -0.000000162 0.000000262 0.000000219 31 6 -0.000000389 -0.000000239 -0.000000043 32 1 -0.000004116 0.000004170 0.000003309 33 1 -0.000003528 0.000001299 0.000001600 34 1 0.000000660 0.000000877 0.000000212 35 1 0.000000294 -0.000002412 -0.000001325 36 1 -0.000000271 -0.000004881 -0.000002335 37 1 -0.000000911 -0.000003485 -0.000001420 38 1 -0.000000614 -0.000002113 -0.000000887 39 1 0.000002316 0.000002188 0.000000305 40 1 0.000002061 0.000000793 -0.000000288 41 1 0.000001497 0.000003016 0.000001023 42 1 0.000000728 0.000002351 0.000000943 43 1 -0.000000717 -0.000000513 -0.000000028 44 1 -0.000002613 -0.000001219 0.000000184 45 1 -0.000002158 -0.000000867 0.000000299 46 1 0.000003434 -0.000000195 -0.000001162 47 1 0.000003480 -0.000002231 -0.000002190 48 1 0.000003106 -0.000000760 -0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004881 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000109 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 22 DE= -9.09D-12 DEPred=-1.45D-11 R= 6.28D-01 Trust test= 6.28D-01 RLast= 7.45D-05 DXMaxT set to 1.91D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00083 0.00232 0.00292 0.00364 0.00702 Eigenvalues --- 0.00974 0.01102 0.01212 0.01438 0.01625 Eigenvalues --- 0.01674 0.01805 0.01896 0.02096 0.02101 Eigenvalues --- 0.02151 0.02158 0.02187 0.02194 0.02205 Eigenvalues --- 0.02209 0.02212 0.02219 0.02233 0.02234 Eigenvalues --- 0.02246 0.02267 0.02269 0.02301 0.02406 Eigenvalues --- 0.02454 0.02492 0.02933 0.03462 0.04532 Eigenvalues --- 0.04762 0.04997 0.05462 0.05552 0.05633 Eigenvalues --- 0.05687 0.05918 0.06552 0.06887 0.07281 Eigenvalues --- 0.07554 0.08270 0.08707 0.09653 0.12783 Eigenvalues --- 0.15322 0.15594 0.15879 0.15979 0.15998 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16019 0.16050 0.16198 0.16647 0.17073 Eigenvalues --- 0.18896 0.20046 0.21073 0.22012 0.22247 Eigenvalues --- 0.22651 0.22937 0.23496 0.23598 0.24132 Eigenvalues --- 0.24527 0.24783 0.24865 0.24962 0.25017 Eigenvalues --- 0.25130 0.25260 0.25780 0.25993 0.26969 Eigenvalues --- 0.28807 0.29137 0.29587 0.30609 0.31518 Eigenvalues --- 0.33199 0.33698 0.34477 0.34571 0.34634 Eigenvalues --- 0.34711 0.34830 0.34997 0.35389 0.35468 Eigenvalues --- 0.35493 0.35543 0.35553 0.35590 0.35614 Eigenvalues --- 0.35638 0.35962 0.36153 0.36356 0.36691 Eigenvalues --- 0.38555 0.39975 0.40485 0.42145 0.42530 Eigenvalues --- 0.43100 0.43662 0.45809 0.46100 0.46603 Eigenvalues --- 0.46942 0.47101 0.47298 0.47560 0.47717 Eigenvalues --- 0.48124 0.49532 0.49838 0.50841 0.52748 Eigenvalues --- 0.53094 0.53849 0.54316 0.56475 0.60319 Eigenvalues --- 0.65148 0.70251 1.30246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.57276180D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27365 0.72635 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 0.00000 -0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 0.00000 -0.00000 2.61644 R51 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 A1 1.56161 0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 -0.00000 0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 -0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 -0.00000 0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 -0.00000 0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 -0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 -0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 -0.00000 0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 -0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 -0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 -0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 -0.00000 0.00000 1.92615 A43 2.11143 0.00000 -0.00000 0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 -0.00000 0.00000 2.24531 A45 1.99403 0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 -0.00000 0.00000 2.20443 A48 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09702 A53 2.08040 0.00000 -0.00000 0.00000 -0.00000 2.08040 A54 2.08741 0.00000 -0.00000 0.00000 0.00000 2.08741 A55 2.10433 -0.00000 -0.00000 0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 -0.00000 0.00000 2.09140 A57 2.09057 -0.00000 -0.00000 0.00000 -0.00000 2.09057 A58 2.09316 -0.00000 -0.00000 0.00000 0.00000 2.09316 A59 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 -0.00000 0.00000 0.00000 2.08838 A61 2.09128 0.00000 0.00000 -0.00000 0.00000 2.09128 A62 2.10352 -0.00000 -0.00000 0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 0.00000 -0.00000 0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 -0.00000 0.00000 2.10532 A67 2.12995 -0.00000 -0.00000 0.00000 -0.00000 2.12995 A68 2.04739 0.00000 -0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 0.00000 2.08816 A70 2.09357 0.00000 -0.00000 0.00000 -0.00000 2.09357 A71 2.10142 0.00000 -0.00000 0.00000 -0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 0.00000 2.07331 A74 2.13995 0.00000 -0.00000 0.00000 -0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 0.00000 2.06362 A76 2.09491 0.00000 -0.00000 0.00000 -0.00000 2.09491 A77 2.12465 -0.00000 -0.00000 0.00000 -0.00000 2.12465 A78 2.07848 0.00000 -0.00000 0.00000 -0.00000 2.07848 A79 2.12502 0.00000 -0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 -0.00000 0.00000 -0.00000 0.00000 2.07968 A81 2.07964 -0.00000 -0.00000 0.00000 -0.00000 2.07964 A82 2.05471 0.00000 0.00000 -0.00000 0.00000 2.05471 A83 2.14877 -0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 0.00000 0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D2 3.12153 -0.00000 -0.00001 0.00000 -0.00000 3.12153 D3 0.00741 0.00000 0.00000 -0.00000 0.00000 0.00741 D4 -3.11018 0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18404 0.00000 -0.00000 -0.00000 -0.00000 1.18403 D6 -0.93945 -0.00000 -0.00000 -0.00000 -0.00000 -0.93945 D7 -3.03587 -0.00000 -0.00000 -0.00000 -0.00000 -3.03588 D8 0.00764 -0.00000 0.00000 -0.00000 0.00000 0.00764 D9 3.08047 -0.00000 -0.00000 0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 -0.00000 0.00000 -0.00000 -0.00954 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -3.07451 0.00000 0.00000 -0.00000 0.00000 -3.07450 D13 0.07309 0.00000 0.00001 -0.00000 0.00000 0.07309 D14 -1.58499 -0.00000 -0.00001 0.00000 -0.00001 -1.58500 D15 2.56040 -0.00000 -0.00001 0.00000 -0.00001 2.56040 D16 0.50612 -0.00000 -0.00001 0.00000 -0.00001 0.50611 D17 1.47266 -0.00000 -0.00002 0.00001 -0.00001 1.47265 D18 -0.66514 -0.00000 -0.00002 0.00001 -0.00001 -0.66515 D19 -2.71942 -0.00000 -0.00002 0.00001 -0.00001 -2.71943 D20 -0.00356 0.00000 0.00000 -0.00000 -0.00000 -0.00356 D21 3.13140 -0.00000 -0.00000 0.00000 -0.00000 3.13140 D22 -0.00191 -0.00000 -0.00000 0.00000 -0.00000 -0.00191 D23 -3.13675 0.00000 -0.00000 0.00000 -0.00000 -3.13675 D24 0.00676 0.00000 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0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 0.00000 3.13042 D122 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 -0.00000 0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.645904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963166 7.935171 6.652508 2 9 0 -2.032122 10.792580 2.892833 3 9 0 2.331529 9.568305 -0.072465 4 8 0 1.107683 8.410888 4.417651 5 7 0 1.139598 11.153861 5.063911 6 7 0 2.169592 10.877914 5.888373 7 7 0 2.735992 12.511848 4.433120 8 7 0 -0.479090 7.355688 6.488459 9 7 0 3.707056 4.240172 12.055734 10 6 0 3.099835 11.716721 5.474177 11 6 0 1.497559 12.123467 4.200609 12 6 0 -0.086620 10.387387 5.130826 13 6 0 -0.046797 9.169961 4.171860 14 6 0 -1.327761 8.298846 4.358224 15 6 0 -1.293957 7.069436 3.440513 16 6 0 -1.458095 7.853050 5.791281 17 6 0 -2.195130 7.250801 8.028178 18 6 0 -0.874518 7.014103 7.766938 19 6 0 2.935994 4.712650 11.333154 20 6 0 0.108776 6.431314 8.698231 21 6 0 -0.140777 6.387434 10.075637 22 6 0 0.780817 5.822374 10.942782 23 6 0 1.975721 5.298451 10.436276 24 6 0 2.241152 5.346117 9.063890 25 6 0 1.310401 5.910242 8.204077 26 6 0 0.049444 9.668488 2.734892 27 6 0 1.164452 9.370395 1.952910 28 6 0 1.249240 9.868023 0.661422 29 6 0 0.262428 10.663480 0.101314 30 6 0 -0.854617 10.967659 0.872856 31 6 0 -0.938851 10.468370 2.161510 32 1 0 4.072610 11.761359 5.942242 33 1 0 0.829896 12.506545 3.440797 34 1 0 1.008736 8.009116 5.298370 35 1 0 -2.196731 8.914569 4.111026 36 1 0 -2.751928 7.043151 8.929629 37 1 0 -1.053420 6.814264 10.477924 38 1 0 0.587615 5.791378 12.009055 39 1 0 3.170260 4.940175 8.680029 40 1 0 1.505431 5.945589 7.138534 41 1 0 1.961429 8.760576 2.358345 42 1 0 0.373062 11.032139 -0.911278 43 1 0 -1.659544 11.585399 0.492330 44 1 0 -0.930272 11.037350 4.891356 45 1 0 -0.179719 10.045051 6.163224 46 1 0 -0.401035 6.477164 3.649875 47 1 0 -2.177313 6.448394 3.604670 48 1 0 -1.274202 7.375595 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813188 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668265 4.225625 4.795681 0.000000 5 N 5.451264 3.860559 5.506092 2.818257 0.000000 6 N 5.965639 5.160906 6.105153 3.062171 1.347877 7 N 7.638851 5.297479 5.397067 4.412425 2.188721 8 N 2.556041 5.210821 7.472681 2.814167 4.367563 9 N 9.345573 12.642428 13.318194 9.082506 10.162506 10 C 7.242138 5.818450 5.997601 4.001680 2.080302 11 C 6.591790 3.992517 5.048121 3.739298 1.346685 12 C 4.074726 2.992954 5.795910 2.416924 1.447609 13 C 4.022875 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884975 2.438744 3.838876 15 C 3.721917 3.834924 5.632896 2.919275 5.023957 16 C 1.735999 4.167895 7.189358 2.963319 4.262914 17 C 1.717763 6.240395 9.564616 5.028944 5.927999 18 C 2.540231 6.274857 8.846407 4.134955 5.338596 19 C 8.191042 11.527651 12.410919 8.052569 9.166223 20 C 3.985398 7.570121 9.576349 4.820777 6.047589 21 C 4.698849 8.635691 10.918526 6.137248 7.033888 22 C 6.073530 9.870018 11.737647 7.027416 7.944470 23 C 6.757352 10.156367 11.348651 6.831149 7.990447 24 C 6.293082 9.273983 10.065188 5.680238 7.137446 25 C 4.977056 7.951038 9.106332 4.542174 6.114357 26 C 5.237167 2.370959 3.619282 2.352255 2.969697 27 C 6.417423 3.622727 2.345928 2.645530 3.586042 28 C 7.574522 4.074474 1.341555 4.031444 4.587735 29 C 7.795272 3.615827 2.347506 4.941598 5.063326 30 C 6.859033 2.344670 3.606016 4.790957 4.645052 31 C 5.539315 1.354691 4.061545 3.675827 3.635077 32 H 8.040295 6.892401 6.634572 4.726608 3.121391 33 H 6.752767 3.380694 4.819872 4.219694 2.135455 34 H 4.197042 4.772954 5.746888 0.973076 3.156187 35 H 2.829447 2.244552 6.199525 3.356616 4.129590 36 H 2.454710 7.142775 10.642163 6.093049 6.854611 37 H 4.420110 8.620816 11.417238 6.629214 7.276879 38 H 6.774696 10.722899 12.777697 8.047467 8.791811 39 H 7.120377 9.736892 9.936257 5.870940 7.470596 40 H 4.915589 7.350754 8.112029 3.693116 5.618185 41 H 6.585800 4.512556 2.588095 2.256525 3.704498 42 H 8.827938 4.507056 2.584959 5.983988 6.025386 43 H 7.278144 2.555346 4.507364 5.757015 5.377804 44 H 4.105828 2.295230 6.118575 3.357970 2.080315 45 H 3.526836 3.832187 6.739249 2.715680 2.044149 46 H 4.207862 4.675080 5.556786 2.570019 5.122943 47 H 3.481004 4.404514 6.601880 3.911972 5.939083 48 H 4.616965 3.535663 4.887086 3.293609 5.219198 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447662 6.414604 0.000000 9 N 9.190199 11.290165 7.630519 0.000000 10 C 1.319282 1.359562 5.732022 9.979198 0.000000 11 C 2.202630 1.318566 5.645627 11.345978 2.086793 12 C 2.430018 3.601009 3.344906 10.006727 3.469656 13 C 3.282667 4.356647 2.974070 10.027447 4.252447 14 C 4.606998 5.853980 2.479453 10.053551 5.703580 15 C 5.700237 6.844385 3.167952 10.355525 6.711069 16 C 4.724336 6.413998 1.300721 8.886790 5.983580 17 C 6.065106 8.057234 2.307928 7.753767 7.382683 18 C 5.265420 7.373962 1.381142 6.861435 6.570148 19 C 8.260962 10.415275 6.489955 1.157538 9.132988 20 C 5.649294 7.878219 2.466404 5.387165 6.875790 21 C 6.560137 8.810348 3.730927 4.830874 7.750890 22 C 7.282461 9.536638 4.876414 3.507834 8.368202 23 C 7.200793 9.415359 5.083659 2.596174 8.190253 24 C 6.378856 8.546144 4.250992 3.510431 7.362606 25 C 5.547834 7.735220 2.869659 4.834082 6.661053 26 C 3.987754 4.264530 4.440456 11.389593 4.582993 27 C 4.332527 4.299989 5.227952 11.612540 4.652985 28 C 5.402587 4.840036 6.576724 12.943875 5.477682 29 C 6.096991 5.319729 7.230972 14.001161 6.166672 30 C 5.857414 5.287009 6.687476 13.824785 6.113177 31 C 4.870283 4.779172 5.350014 12.580563 5.370580 32 H 2.098774 2.151100 6.358165 9.699313 1.080449 33 H 3.230766 2.148938 6.126419 12.281210 3.148186 34 H 3.150507 4.899659 2.014176 8.194379 4.260274 35 H 5.106708 6.113585 3.321534 10.946373 6.145230 36 H 6.940894 8.957818 3.350043 7.703746 8.247759 37 H 6.925680 9.130266 4.066796 5.637160 8.143776 38 H 8.114078 10.352538 5.836259 3.484154 9.171999 39 H 6.637125 8.692241 4.894430 3.489060 7.496934 40 H 5.131457 7.207587 2.519782 5.651058 6.214352 41 H 4.121595 4.356223 4.998768 10.840693 4.443328 42 H 7.034668 6.027899 8.306537 15.012986 6.976960 43 H 6.654330 5.975690 7.432193 14.712752 6.891135 44 H 3.260157 3.978142 4.038432 10.910305 4.128315 45 H 2.507682 4.192817 2.725449 9.139219 3.744962 46 H 5.566471 6.846299 2.972449 9.619719 6.560268 47 H 6.612983 7.848081 3.467475 10.531977 7.687563 48 H 6.029057 6.828492 4.172809 11.314974 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956351 2.519632 1.506445 2.483365 17 C 7.213120 4.762209 4.813491 3.913986 4.678854 18 C 6.667162 4.353034 4.272871 3.670875 4.347061 19 C 10.385687 8.933516 8.946999 8.926928 9.259627 20 C 7.386334 5.330579 5.292677 4.938317 5.478910 21 C 8.372704 6.360323 6.527317 6.144203 6.769033 22 C 9.256046 7.441144 7.598465 7.344073 7.883139 23 C 9.257053 7.635334 7.636889 7.540430 7.922618 24 C 8.374777 6.804550 6.617284 6.602956 6.862156 25 C 7.393710 5.607260 5.359714 5.239839 5.551392 26 C 3.205041 2.505160 1.524030 2.531367 3.009601 27 C 3.569666 3.563510 2.535950 3.625587 3.681189 28 C 4.204110 4.693595 3.806597 4.771750 4.692898 29 C 4.523420 5.049163 4.346903 5.122644 5.146819 30 C 4.235866 4.365414 3.842879 4.415225 4.688499 31 C 3.582369 3.090258 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178717 6.607732 7.554656 33 H 1.081590 2.861299 3.526448 4.816834 5.837201 34 H 4.286246 2.623746 1.931511 2.535160 3.104356 35 H 4.894163 2.767987 2.165905 1.093312 2.160812 36 H 8.138266 5.720025 5.871747 4.950027 5.679503 37 H 8.608125 6.503335 6.806544 6.303172 7.046142 38 H 10.094314 8.299875 8.557975 8.275946 8.865306 39 H 8.629184 7.271604 6.968797 7.084551 7.205242 40 H 6.840880 5.127873 4.648348 4.614642 4.772312 41 H 3.862402 3.811518 2.736678 3.877045 3.824733 42 H 5.346670 6.093770 5.429759 6.175058 6.117194 43 H 4.899812 5.042318 4.687669 5.084944 5.405494 44 H 2.747935 1.091580 2.187543 2.818090 4.240466 45 H 3.314352 1.091654 2.179216 2.761388 4.184372 46 H 5.982366 4.193079 2.765703 2.163124 1.091755 47 H 6.787215 4.713365 3.502533 2.171118 1.092226 48 H 5.787527 4.240469 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764526 2.456348 2.420410 25 C 4.154595 3.757231 2.486659 3.723963 1.399860 26 C 3.861348 6.237162 5.763762 10.335502 6.785590 27 C 4.890112 7.258675 6.596396 10.621767 7.433170 28 C 6.140459 8.542987 7.946292 11.971168 8.814870 29 C 6.575291 8.973357 8.565768 12.989017 9.583414 30 C 5.852853 8.173777 7.947286 12.763686 9.096320 31 C 4.503860 6.807994 6.584597 11.500513 7.753971 32 H 6.773948 7.998802 7.095071 8.946403 7.191442 33 H 5.693391 7.603794 7.196349 11.290250 8.066539 34 H 2.520431 4.276874 3.260448 7.141403 3.854665 35 H 2.120298 4.255843 4.327321 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737759 2.724222 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671212 3.405930 39 H 6.184770 5.878037 4.636286 2.673148 3.405366 40 H 3.773060 4.023580 2.683425 4.600161 2.149240 41 H 4.929686 7.190508 6.351822 9.893567 7.003709 42 H 7.640946 10.040319 9.644299 14.015373 10.657397 43 H 6.484590 8.710029 8.627453 13.633676 9.850298 44 H 3.350856 5.077152 4.945563 9.820723 6.065269 45 H 2.564656 3.917623 3.498755 8.054213 4.423639 46 H 2.756095 4.794458 4.178839 8.560493 5.074240 47 H 2.696591 4.495731 4.397929 9.428053 5.583088 48 H 3.437421 5.712134 5.401736 10.235162 6.524641 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042887 9.093786 9.061958 7.971366 6.754732 27 C 8.751021 9.672302 9.444914 8.241367 7.146402 28 C 10.132822 11.058619 10.814644 9.593382 8.518182 29 C 10.859754 11.884547 11.769892 10.607424 9.452317 30 C 10.304329 11.425935 11.472128 10.405697 9.165783 31 C 8.940043 10.082325 10.183052 9.164755 7.896093 32 H 7.982271 8.432843 8.146316 7.365748 6.854288 33 H 9.077820 10.047901 10.109711 9.213172 8.150518 34 H 5.174313 6.057489 5.889045 4.773840 3.597139 35 H 6.796318 8.068479 8.396098 7.547153 6.170821 36 H 2.925989 4.245394 5.259718 5.275301 4.279302 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343121 9.149832 8.788600 7.530013 6.536117 42 H 11.939414 12.954793 12.814472 11.632909 10.497721 43 H 11.007510 12.181124 12.313527 11.296712 10.024921 44 H 7.008694 8.169673 8.492697 7.736802 6.502459 45 H 5.355992 6.449636 6.740557 6.029466 4.845842 46 H 6.431656 7.417008 7.286533 6.129598 4.898078 47 H 6.784144 7.936644 8.077185 7.109215 5.797267 48 H 7.829244 8.930223 8.921013 7.809519 6.527321 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554554 5.485332 6.280382 7.059693 7.113803 33 H 3.026876 3.487287 3.855201 3.856301 3.435124 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287993 8.332389 9.610020 10.006611 9.160411 37 H 8.325710 9.172166 10.535245 11.145490 10.466496 38 H 10.066365 10.689629 12.075825 12.870020 12.364823 39 H 8.212252 8.300859 9.605835 10.714759 10.652800 40 H 5.947431 6.223847 7.576549 8.563061 8.369572 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019816 45 H 3.456556 4.470873 5.687099 6.109395 5.412457 46 H 3.350324 3.701517 4.811671 5.527903 5.299256 47 H 4.010482 4.736433 5.665495 5.999399 5.443903 48 H 2.669619 3.181068 3.946565 4.291778 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409408 0.000000 33 H 2.986504 4.162658 0.000000 34 H 4.436318 4.886842 4.869232 0.000000 35 H 2.792342 7.124760 4.744678 3.536191 0.000000 36 H 7.799154 8.818180 8.532609 5.316175 5.198979 37 H 9.084512 8.445256 9.245004 5.701573 6.801164 38 H 11.008111 9.197396 10.888857 7.080184 8.937884 39 H 9.483503 7.405286 9.496147 5.052347 8.091736 40 H 7.155476 6.468749 7.561465 2.809102 5.629090 41 H 3.371487 5.128947 4.060093 3.180576 4.515075 42 H 3.388359 7.822350 4.617697 6.935595 6.025901 43 H 2.133850 7.911391 3.967277 6.558013 4.529555 44 H 2.788525 5.163079 2.713088 3.618786 2.592110 45 H 4.095021 4.590953 3.806558 2.511061 3.091577 46 H 4.293507 7.293227 6.157300 2.655535 3.062373 47 H 4.447101 8.529559 6.765453 3.931333 2.517696 48 H 3.119441 7.773446 5.643894 3.749568 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309661 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747396 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877219 10.190177 7.484680 5.566174 42 H 11.068922 12.228624 13.944412 11.701689 9.589303 43 H 9.644342 11.083466 13.086458 11.598467 9.273433 44 H 5.964873 7.004239 8.971391 8.267040 6.075236 45 H 4.825004 5.460584 7.270232 6.604274 4.538342 46 H 5.807137 6.867423 8.445331 6.357588 4.010975 47 H 5.388795 6.974140 8.871877 7.525327 5.128705 48 H 6.710649 8.108240 9.922749 8.076009 5.683258 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492619 0.000000 45 H 4.550989 7.164391 6.059835 1.779223 0.000000 46 H 3.530334 6.492391 6.135797 4.755698 4.369866 47 H 4.901908 6.921627 6.028563 4.926377 4.844846 48 H 3.519747 5.195810 4.634680 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925482199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1279 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 2.66D-15 for 3123 1513. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000118 -0.000004186 -0.000002080 2 9 -0.000001129 -0.000001849 -0.000000552 3 9 0.000001999 0.000004333 0.000001489 4 8 0.000000781 0.000001181 0.000000343 5 7 -0.000002788 0.000001259 0.000001217 6 7 -0.000002958 0.000001898 0.000001951 7 7 -0.000004174 0.000003258 0.000002908 8 7 0.000000680 -0.000001320 -0.000000914 9 7 0.000001191 0.000001521 0.000000369 10 6 -0.000003634 0.000003163 0.000002720 11 6 -0.000003544 0.000001677 0.000001963 12 6 -0.000002078 -0.000000468 0.000000487 13 6 -0.000000125 0.000000159 0.000000060 14 6 0.000000982 -0.000001562 -0.000001021 15 6 0.000002849 -0.000001129 -0.000001427 16 6 0.000000559 -0.000002250 -0.000001318 17 6 -0.000000025 -0.000003922 -0.000001912 18 6 0.000000454 -0.000002228 -0.000001135 19 6 0.000001062 0.000000903 0.000000112 20 6 0.000000590 -0.000001433 -0.000000921 21 6 -0.000000154 -0.000002233 -0.000001075 22 6 0.000000026 -0.000001466 -0.000000736 23 6 0.000000908 0.000000093 -0.000000243 24 6 0.000001592 0.000000911 -0.000000040 25 6 0.000001456 0.000000144 -0.000000366 26 6 0.000000247 0.000000665 0.000000252 27 6 0.000001101 0.000002225 0.000000731 28 6 0.000001076 0.000002813 0.000001117 29 6 0.000000620 0.000001867 0.000000693 30 6 -0.000000168 0.000000266 0.000000196 31 6 -0.000000436 -0.000000255 0.000000038 32 1 -0.000004028 0.000004187 0.000003328 33 1 -0.000003420 0.000001276 0.000001734 34 1 0.000000679 0.000000878 0.000000209 35 1 0.000000318 -0.000002445 -0.000001321 36 1 -0.000000272 -0.000004862 -0.000002300 37 1 -0.000000888 -0.000003431 -0.000001400 38 1 -0.000000576 -0.000002076 -0.000000845 39 1 0.000002314 0.000002117 0.000000320 40 1 0.000002038 0.000000739 -0.000000273 41 1 0.000001490 0.000003033 0.000001019 42 1 0.000000728 0.000002356 0.000000949 43 1 -0.000000725 -0.000000516 -0.000000029 44 1 -0.000002571 -0.000001251 0.000000178 45 1 -0.000002162 -0.000000825 0.000000275 46 1 0.000003414 -0.000000197 -0.000001179 47 1 0.000003472 -0.000002243 -0.000002202 48 1 0.000003112 -0.000000774 -0.000001368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004862 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000030 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 23 DE= 1.41D-11 DEPred=-3.65D-11 R=-3.87D-01 Trust test=-3.87D-01 RLast= 5.16D-05 DXMaxT set to 9.55D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00144 0.00273 0.00323 0.00380 0.00708 Eigenvalues --- 0.00993 0.01122 0.01181 0.01318 0.01635 Eigenvalues --- 0.01673 0.01804 0.01899 0.02097 0.02100 Eigenvalues --- 0.02151 0.02159 0.02187 0.02192 0.02200 Eigenvalues --- 0.02209 0.02212 0.02220 0.02234 0.02235 Eigenvalues --- 0.02245 0.02264 0.02269 0.02298 0.02407 Eigenvalues --- 0.02448 0.02489 0.02884 0.03467 0.04591 Eigenvalues --- 0.04706 0.05003 0.05299 0.05561 0.05568 Eigenvalues --- 0.05666 0.05894 0.06548 0.06828 0.07056 Eigenvalues --- 0.07283 0.08272 0.08595 0.09521 0.12639 Eigenvalues --- 0.15106 0.15612 0.15722 0.15979 0.15989 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16016 0.16026 0.16168 0.16669 0.17132 Eigenvalues --- 0.18894 0.19322 0.20745 0.22013 0.22237 Eigenvalues --- 0.22806 0.22903 0.23200 0.23574 0.24080 Eigenvalues --- 0.24538 0.24563 0.24801 0.24949 0.25019 Eigenvalues --- 0.25117 0.25144 0.25816 0.25978 0.26580 Eigenvalues --- 0.28081 0.29119 0.29539 0.30507 0.31066 Eigenvalues --- 0.33110 0.33377 0.34505 0.34550 0.34626 Eigenvalues --- 0.34687 0.34821 0.34960 0.35359 0.35451 Eigenvalues --- 0.35492 0.35524 0.35542 0.35578 0.35612 Eigenvalues --- 0.35626 0.35870 0.36127 0.36257 0.36681 Eigenvalues --- 0.38407 0.39969 0.40181 0.42190 0.42515 Eigenvalues --- 0.43032 0.43463 0.45805 0.45943 0.46520 Eigenvalues --- 0.46598 0.46939 0.46984 0.47336 0.47712 Eigenvalues --- 0.48078 0.48612 0.49642 0.50714 0.52568 Eigenvalues --- 0.52976 0.53820 0.54092 0.56152 0.60158 Eigenvalues --- 0.65164 0.68574 1.29901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.93255821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74784 0.25216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 -0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 -0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 -0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 0.00000 2.12363 A11 2.15138 0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 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1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 0.00000 -0.00000 0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 -0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 -0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 0.00000 -0.00000 0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 -0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 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 0.000010 0.000004 NO Predicted change in Energy=-2.168737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963160 7.935187 6.652515 2 9 0 -2.032123 10.792574 2.892831 3 9 0 2.331533 9.568305 -0.072462 4 8 0 1.107687 8.410893 4.417655 5 7 0 1.139595 11.153871 5.063904 6 7 0 2.169591 10.877933 5.888367 7 7 0 2.735983 12.511860 4.433103 8 7 0 -0.479088 7.355689 6.488462 9 7 0 3.707048 4.240147 12.055731 10 6 0 3.099829 11.716741 5.474165 11 6 0 1.497552 12.123471 4.200594 12 6 0 -0.086620 10.387391 5.130825 13 6 0 -0.046795 9.169964 4.171862 14 6 0 -1.327757 8.298847 4.358227 15 6 0 -1.293950 7.069435 3.440520 16 6 0 -1.458092 7.853054 5.791286 17 6 0 -2.195127 7.250811 8.028184 18 6 0 -0.874517 7.014107 7.766943 19 6 0 2.935987 4.712631 11.333152 20 6 0 0.108775 6.431312 8.698235 21 6 0 -0.140778 6.387428 10.075640 22 6 0 0.780814 5.822362 10.942783 23 6 0 1.975717 5.298437 10.436276 24 6 0 2.241148 5.346107 9.063890 25 6 0 1.310399 5.910237 8.204079 26 6 0 0.049446 9.668488 2.734893 27 6 0 1.164455 9.370397 1.952912 28 6 0 1.249242 9.868022 0.661424 29 6 0 0.262429 10.663476 0.101314 30 6 0 -0.854617 10.967653 0.872855 31 6 0 -0.938851 10.468366 2.161509 32 1 0 4.072605 11.761386 5.942230 33 1 0 0.829888 12.506541 3.440780 34 1 0 1.008739 8.009122 5.298374 35 1 0 -2.196728 8.914569 4.111027 36 1 0 -2.751926 7.043164 8.929635 37 1 0 -1.053420 6.814259 10.477928 38 1 0 0.587612 5.791363 12.009056 39 1 0 3.170255 4.940163 8.680028 40 1 0 1.505429 5.945587 7.138536 41 1 0 1.961433 8.760580 2.358349 42 1 0 0.373062 11.032133 -0.911279 43 1 0 -1.659546 11.585391 0.492327 44 1 0 -0.930275 11.037351 4.891355 45 1 0 -0.179715 10.045059 6.163225 46 1 0 -0.401028 6.477164 3.649885 47 1 0 -2.177307 6.448393 3.604676 48 1 0 -1.274193 7.375591 2.392157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813181 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668264 4.225624 4.795681 0.000000 5 N 5.451258 3.860555 5.506087 2.818258 0.000000 6 N 5.965636 5.160903 6.105148 3.062175 1.347877 7 N 7.638845 5.297472 5.397056 4.412427 2.188721 8 N 2.556041 5.210822 7.472683 2.814170 4.367573 9 N 9.345573 12.642433 13.318197 9.082511 10.162531 10 C 7.242134 5.818445 5.997594 4.001683 2.080302 11 C 6.591782 3.992510 5.048109 3.739297 1.346685 12 C 4.074719 2.992954 5.795909 2.416925 1.447609 13 C 4.022872 2.865365 4.881538 1.403364 2.477729 14 C 2.840871 2.976944 5.884976 2.438744 3.838876 15 C 3.721922 3.834922 5.632897 2.919275 5.023956 16 C 1.735999 4.167893 7.189359 2.963320 4.262916 17 C 1.717763 6.240393 9.564617 5.028945 5.928001 18 C 2.540231 6.274857 8.846409 4.134957 5.338606 19 C 8.191043 11.527656 12.410922 8.052573 9.166246 20 C 3.985398 7.570123 9.576351 4.820781 6.047604 21 C 4.698849 8.635696 10.918529 6.137252 7.033905 22 C 6.073531 9.870023 11.737651 7.027420 7.944491 23 C 6.757352 10.156372 11.348655 6.831153 7.990468 24 C 6.293083 9.273986 10.065190 5.680242 7.137466 25 C 4.977056 7.951039 9.106334 4.542178 6.114374 26 C 5.237164 2.370959 3.619282 2.352255 2.969693 27 C 6.417422 3.622727 2.345928 2.645530 3.586038 28 C 7.574521 4.074474 1.341556 4.031444 4.587730 29 C 7.795269 3.615827 2.347506 4.941598 5.063320 30 C 6.859029 2.344670 3.606016 4.790957 4.645046 31 C 5.539310 1.354691 4.061545 3.675827 3.635072 32 H 8.040292 6.892397 6.634565 4.726613 3.121391 33 H 6.752757 3.380685 4.819858 4.219690 2.135455 34 H 4.197041 4.772954 5.746888 0.973076 3.156192 35 H 2.829446 2.244550 6.199525 3.356616 4.129588 36 H 2.454710 7.142772 10.642164 6.093050 6.854613 37 H 4.420110 8.620821 11.417242 6.629218 7.276895 38 H 6.774696 10.722905 12.777701 8.047471 8.791832 39 H 7.120377 9.736894 9.936259 5.870944 7.470616 40 H 4.915589 7.350753 8.112030 3.693119 5.618198 41 H 6.585800 4.512556 2.588095 2.256525 3.704495 42 H 8.827935 4.507057 2.584959 5.983988 6.025380 43 H 7.278140 2.555346 4.507364 5.757014 5.377799 44 H 4.105817 2.295230 6.118576 3.357970 2.080315 45 H 3.526831 3.832189 6.739247 2.715679 2.044149 46 H 4.207866 4.675079 5.556790 2.570020 5.122944 47 H 3.481012 4.404511 6.601881 3.911972 5.939083 48 H 4.616969 3.535662 4.887085 3.293607 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447676 6.414615 0.000000 9 N 9.190231 11.290201 7.630518 0.000000 10 C 1.319282 1.359562 5.732035 9.979237 0.000000 11 C 2.202630 1.318566 5.645635 11.346005 2.086793 12 C 2.430018 3.601009 3.344912 10.006740 3.469656 13 C 3.282668 4.356646 2.974073 10.027453 4.252447 14 C 4.607001 5.853979 2.479453 10.053550 5.703581 15 C 5.700240 6.844383 3.167948 10.355516 6.711071 16 C 4.724341 6.414000 1.300721 8.886790 5.983585 17 C 6.065113 8.057238 2.307928 7.753767 7.382690 18 C 5.265434 7.373973 1.381142 6.861435 6.570162 19 C 8.260993 10.415308 6.489955 1.157538 9.133024 20 C 5.649315 7.878238 2.466404 5.387165 6.875812 21 C 6.560159 8.810371 3.730928 4.830873 7.750915 22 C 7.282487 9.536666 4.876414 3.507834 8.368233 23 C 7.200822 9.415389 5.083659 2.596174 8.190287 24 C 6.378884 8.546172 4.250992 3.510430 7.362637 25 C 5.547859 7.735242 2.869658 4.834082 6.661079 26 C 3.987752 4.264524 4.440458 11.389598 4.582989 27 C 4.332525 4.299981 5.227954 11.612544 4.652980 28 C 5.402583 4.840025 6.576726 12.943880 5.477674 29 C 6.096986 5.319717 7.230973 14.001166 6.166663 30 C 5.857410 5.286998 6.687478 13.824791 6.113169 31 C 4.870280 4.779164 5.350016 12.580569 5.370574 32 H 2.098774 2.151100 6.358180 9.699359 1.080449 33 H 3.230766 2.148938 6.126423 12.281233 3.148186 34 H 3.150515 4.899665 2.014179 8.194383 4.260282 35 H 5.106709 6.113581 3.321535 10.946374 6.145229 36 H 6.940900 8.957822 3.350043 7.703747 8.247765 37 H 6.925700 9.130287 4.066798 5.637160 8.143799 38 H 8.114104 10.352567 5.836259 3.484154 9.172031 39 H 6.637154 8.692270 4.894429 3.489060 7.496967 40 H 5.131479 7.207605 2.519780 5.651058 6.214375 41 H 4.121594 4.356217 4.998770 10.840697 4.443325 42 H 7.034663 6.027886 8.306538 15.012990 6.976951 43 H 6.654325 5.975679 7.432194 14.712758 6.891126 44 H 3.260156 3.978142 4.038436 10.910317 4.128314 45 H 2.507680 4.192817 2.725458 9.139232 3.744961 46 H 5.566476 6.846300 2.972444 9.619708 6.560272 47 H 6.612987 7.848079 3.467471 10.531966 7.687564 48 H 6.029057 6.828487 4.172806 11.314965 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333022 1.550266 0.000000 14 C 4.757622 2.549382 1.560270 0.000000 15 C 5.823528 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956351 2.519632 1.506445 2.483365 17 C 7.213123 4.762208 4.813491 3.913986 4.678854 18 C 6.667170 4.353039 4.272873 3.670875 4.347059 19 C 10.385713 8.933528 8.947004 8.926928 9.259619 20 C 7.386349 5.330587 5.292680 4.938317 5.478906 21 C 8.372722 6.360333 6.527322 6.144204 6.769029 22 C 9.256068 7.441155 7.598470 7.344074 7.883133 23 C 9.257076 7.635346 7.636894 7.540429 7.922611 24 C 8.374798 6.804561 6.617288 6.602955 6.862148 25 C 7.393726 5.607269 5.359717 5.239838 5.551385 26 C 3.205033 2.505160 1.524030 2.531367 3.009601 27 C 3.569657 3.563509 2.535950 3.625587 3.681190 28 C 4.204098 4.693594 3.806596 4.771750 4.692898 29 C 4.523407 5.049162 4.346903 5.122644 5.146819 30 C 4.235855 4.365413 3.842878 4.415225 4.688499 31 C 3.582360 3.090257 2.554042 3.111854 3.648931 32 H 3.129744 4.454817 5.178718 6.607734 7.554659 33 H 1.081590 2.861299 3.526442 4.816828 5.837192 34 H 4.286249 2.623748 1.931511 2.535159 3.104354 35 H 4.894158 2.767987 2.165905 1.093312 2.160812 36 H 8.138268 5.720024 5.871747 4.950027 5.679504 37 H 8.608142 6.503345 6.806549 6.303174 7.046140 38 H 10.094338 8.299888 8.557980 8.275947 8.865301 39 H 8.629205 7.271614 6.968801 7.084549 7.205233 40 H 6.840893 5.127880 4.648350 4.614639 4.772304 41 H 3.862394 3.811517 2.736678 3.877046 3.824734 42 H 5.346657 6.093769 5.429759 6.175058 6.117194 43 H 4.899801 5.042317 4.687668 5.084943 5.405494 44 H 2.747936 1.091580 2.187543 2.818089 4.240465 45 H 3.314353 1.091654 2.179216 2.761390 4.184374 46 H 5.982363 4.193079 2.765703 2.163124 1.091755 47 H 6.787210 4.713365 3.502533 2.171118 1.092226 48 H 5.787519 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237162 5.763763 10.335506 6.785592 27 C 4.890112 7.258675 6.596398 10.621771 7.433173 28 C 6.140459 8.542987 7.946294 11.971172 8.814872 29 C 6.575291 8.973357 8.565770 12.989021 9.583416 30 C 5.852852 8.173776 7.947287 12.763691 9.096323 31 C 4.503859 6.807992 6.584598 11.500517 7.753974 32 H 6.773954 7.998810 7.095086 8.946446 7.191467 33 H 5.693388 7.603794 7.196354 11.290272 8.066551 34 H 2.520432 4.276875 3.260451 7.141407 3.854669 35 H 2.120298 4.255844 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773058 4.023580 2.683425 4.600161 2.149239 41 H 4.929687 7.190509 6.351824 9.893571 7.003712 42 H 7.640945 10.040318 9.644300 14.015377 10.657399 43 H 6.484589 8.710027 8.627453 13.633681 9.850300 44 H 3.350853 5.077148 4.945565 9.820734 6.065275 45 H 2.564659 3.917625 3.498762 8.054225 4.423649 46 H 2.756094 4.794457 4.178835 8.560482 5.074233 47 H 2.696592 4.495733 4.397927 9.428043 5.583082 48 H 3.437422 5.712135 5.401734 10.235154 6.524637 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093791 9.061962 7.971369 6.754735 27 C 8.751025 9.672306 9.444918 8.241370 7.146404 28 C 10.132826 11.058623 10.814648 9.593385 8.518184 29 C 10.859758 11.884551 11.769896 10.607427 9.452319 30 C 10.304333 11.425940 11.472133 10.405700 9.165784 31 C 8.940047 10.082330 10.183057 9.164758 7.896095 32 H 7.982299 8.432878 8.146355 7.365786 6.854319 33 H 9.077836 10.047921 10.109730 9.213188 8.150529 34 H 5.174316 6.057493 5.889049 4.773844 3.597143 35 H 6.796321 8.068481 8.396099 7.547152 6.170820 36 H 2.925989 4.245394 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343124 9.149836 8.788603 7.530016 6.536120 42 H 11.939418 12.954797 12.814475 11.632912 10.497722 43 H 11.007514 12.181129 12.313531 11.296715 10.024922 44 H 7.008702 8.169683 8.492707 7.736810 6.502466 45 H 5.356003 6.449648 6.740569 6.029476 4.845852 46 H 6.431649 7.416999 7.286523 6.129587 4.898069 47 H 6.784139 7.936637 8.077176 7.109205 5.797259 48 H 7.829241 8.930217 8.921006 7.809510 6.527313 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554551 5.485328 6.280376 7.059684 7.113796 33 H 3.026865 3.487275 3.855186 3.856284 3.435108 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739970 4.020298 4.968254 5.018360 4.062287 36 H 7.287992 8.332390 9.610020 10.006610 9.160410 37 H 8.325715 9.172171 10.535250 11.145495 10.466501 38 H 10.066371 10.689634 12.075830 12.870026 12.364829 39 H 8.212255 8.300861 9.605837 10.714761 10.652802 40 H 5.947432 6.223848 7.576550 8.563061 8.369571 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350326 3.701520 4.811674 5.527905 5.299257 47 H 4.010481 4.736434 5.665495 5.999399 5.443902 48 H 2.669618 3.181068 3.946565 4.291778 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409403 0.000000 33 H 2.986490 4.162658 0.000000 34 H 4.436317 4.886851 4.869232 0.000000 35 H 2.792340 7.124761 4.744671 3.536191 0.000000 36 H 7.799153 8.818188 8.532608 5.316176 5.198979 37 H 9.084517 8.445281 9.245019 5.701577 6.801168 38 H 11.008117 9.197431 10.888878 7.080188 8.937887 39 H 9.483505 7.405326 9.496163 5.052350 8.091735 40 H 7.155476 6.468776 7.561473 2.809105 5.629088 41 H 3.371488 5.128946 4.060083 3.180576 4.515075 42 H 3.388359 7.822340 4.617681 6.935595 6.025899 43 H 2.133850 7.911382 3.967263 6.558013 4.529553 44 H 2.788526 5.163078 2.713090 3.618786 2.592108 45 H 4.095022 4.590952 3.806559 2.511062 3.091580 46 H 4.293508 7.293233 6.157293 2.655533 3.062373 47 H 4.447099 8.529564 6.765444 3.931333 2.517696 48 H 3.119440 7.773446 5.643882 3.749565 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877223 10.190181 7.484682 5.566176 42 H 11.068921 12.228629 13.944417 11.701691 9.589303 43 H 9.644340 11.083471 13.086464 11.598469 9.273433 44 H 5.964868 7.004247 8.971402 8.267049 6.075240 45 H 4.825005 5.460595 7.270246 6.604284 4.538349 46 H 5.807137 6.867418 8.445323 6.357577 4.010965 47 H 5.388797 6.974137 8.871870 7.525316 5.128696 48 H 6.710650 8.108239 9.922744 8.075999 5.683250 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947208 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530337 6.492394 6.135798 4.755698 4.369867 47 H 4.901909 6.921626 6.028560 4.926375 4.844849 48 H 3.519747 5.195810 4.634680 4.446657 4.748147 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923466023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000016 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1359 255. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 2 cycles NFock= 2 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 0.000000045 -0.000004506 -0.000002220 2 9 -0.000001103 -0.000001772 -0.000000581 3 9 0.000001981 0.000004312 0.000001483 4 8 0.000000696 0.000001190 0.000000481 5 7 -0.000002686 0.000001205 0.000001112 6 7 -0.000002926 0.000001860 0.000001905 7 7 -0.000004160 0.000003018 0.000002546 8 7 0.000000819 -0.000001224 -0.000001044 9 7 0.000001235 0.000001569 0.000000405 10 6 -0.000003603 0.000003257 0.000002985 11 6 -0.000003712 0.000002044 0.000002288 12 6 -0.000002058 -0.000000441 0.000000387 13 6 -0.000000190 0.000000094 0.000000031 14 6 0.000000978 -0.000001451 -0.000000935 15 6 0.000002822 -0.000001179 -0.000001418 16 6 0.000000533 -0.000002090 -0.000001293 17 6 -0.000000011 -0.000003732 -0.000001895 18 6 0.000000402 -0.000002393 -0.000001107 19 6 0.000000944 0.000000921 -0.000000002 20 6 0.000000576 -0.000001440 -0.000000937 21 6 -0.000000170 -0.000002241 -0.000001028 22 6 0.000000079 -0.000001489 -0.000000741 23 6 0.000000959 0.000000086 -0.000000200 24 6 0.000001596 0.000000927 0.000000005 25 6 0.000001521 0.000000096 -0.000000369 26 6 0.000000257 0.000000653 0.000000145 27 6 0.000000987 0.000002222 0.000000793 28 6 0.000001136 0.000002803 0.000001087 29 6 0.000000615 0.000001892 0.000000710 30 6 -0.000000208 0.000000299 0.000000248 31 6 -0.000000412 -0.000000357 0.000000015 32 1 -0.000003975 0.000004152 0.000003316 33 1 -0.000003367 0.000001289 0.000001837 34 1 0.000000699 0.000000863 0.000000156 35 1 0.000000351 -0.000002504 -0.000001291 36 1 -0.000000268 -0.000004840 -0.000002269 37 1 -0.000000908 -0.000003429 -0.000001411 38 1 -0.000000589 -0.000002065 -0.000000856 39 1 0.000002314 0.000002139 0.000000313 40 1 0.000002033 0.000000741 -0.000000285 41 1 0.000001482 0.000003013 0.000001002 42 1 0.000000737 0.000002366 0.000000931 43 1 -0.000000713 -0.000000497 -0.000000029 44 1 -0.000002568 -0.000001304 0.000000205 45 1 -0.000002172 -0.000000844 0.000000243 46 1 0.000003416 -0.000000200 -0.000001176 47 1 0.000003484 -0.000002252 -0.000002203 48 1 0.000003099 -0.000000765 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004840 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000076 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 24 DE= 9.09D-13 DEPred=-2.17D-12 R=-4.19D-01 Trust test=-4.19D-01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00115 0.00288 0.00336 0.00409 0.00680 Eigenvalues --- 0.00977 0.01107 0.01197 0.01320 0.01633 Eigenvalues --- 0.01730 0.01817 0.01920 0.02094 0.02101 Eigenvalues --- 0.02151 0.02159 0.02189 0.02196 0.02201 Eigenvalues --- 0.02209 0.02215 0.02219 0.02234 0.02235 Eigenvalues --- 0.02246 0.02265 0.02270 0.02303 0.02415 Eigenvalues --- 0.02484 0.02493 0.02954 0.03473 0.04586 Eigenvalues --- 0.04702 0.04991 0.05398 0.05542 0.05567 Eigenvalues --- 0.05669 0.05895 0.06561 0.06950 0.06970 Eigenvalues --- 0.07443 0.08269 0.08679 0.09618 0.12693 Eigenvalues --- 0.15129 0.15547 0.15894 0.15978 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16016 0.16023 0.16206 0.16684 0.17023 Eigenvalues --- 0.18907 0.19547 0.20632 0.22019 0.22252 Eigenvalues --- 0.22774 0.22930 0.23355 0.23558 0.24128 Eigenvalues --- 0.24525 0.24720 0.24819 0.24958 0.25022 Eigenvalues --- 0.25103 0.25192 0.25742 0.25975 0.26653 Eigenvalues --- 0.28529 0.29130 0.29523 0.30602 0.31206 Eigenvalues --- 0.33054 0.33311 0.33887 0.34534 0.34558 Eigenvalues --- 0.34652 0.34703 0.34983 0.35378 0.35475 Eigenvalues --- 0.35492 0.35528 0.35543 0.35585 0.35633 Eigenvalues --- 0.35675 0.35836 0.36145 0.36213 0.36553 Eigenvalues --- 0.38331 0.39588 0.40067 0.42196 0.42523 Eigenvalues --- 0.43034 0.43513 0.45806 0.46017 0.46569 Eigenvalues --- 0.46780 0.46945 0.47208 0.47387 0.47752 Eigenvalues --- 0.48077 0.49160 0.49640 0.50689 0.52652 Eigenvalues --- 0.52884 0.53918 0.54108 0.56259 0.60055 Eigenvalues --- 0.65197 0.66881 1.29932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.38960313D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45003 0.54997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.890451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963166 7.935169 6.652504 2 9 0 -2.032119 10.792580 2.892840 3 9 0 2.331529 9.568314 -0.072466 4 8 0 1.107684 8.410880 4.417646 5 7 0 1.139600 11.153856 5.063909 6 7 0 2.169603 10.877905 5.888359 7 7 0 2.735982 12.511857 4.433118 8 7 0 -0.479091 7.355682 6.488456 9 7 0 3.707054 4.240183 12.055742 10 6 0 3.099838 11.716720 5.474163 11 6 0 1.497548 12.123472 4.200614 12 6 0 -0.086616 10.387377 5.130829 13 6 0 -0.046795 9.169956 4.171859 14 6 0 -1.327760 8.298840 4.358221 15 6 0 -1.293955 7.069431 3.440509 16 6 0 -1.458095 7.853043 5.791278 17 6 0 -2.195131 7.250799 8.028175 18 6 0 -0.874519 7.014100 7.766936 19 6 0 2.935992 4.712658 11.333160 20 6 0 0.108774 6.431313 8.698231 21 6 0 -0.140776 6.387444 10.075638 22 6 0 0.780818 5.822386 10.942784 23 6 0 1.975719 5.298455 10.436280 24 6 0 2.241147 5.346110 9.063892 25 6 0 1.310396 5.910232 8.204078 26 6 0 0.049446 9.668487 2.734893 27 6 0 1.164453 9.370397 1.952909 28 6 0 1.249240 9.868030 0.661423 29 6 0 0.262429 10.663491 0.101319 30 6 0 -0.854615 10.967667 0.872863 31 6 0 -0.938850 10.468372 2.161515 32 1 0 4.072617 11.761357 5.942220 33 1 0 0.829877 12.506555 3.440813 34 1 0 1.008739 8.009108 5.298365 35 1 0 -2.196730 8.914564 4.111023 36 1 0 -2.751930 7.043150 8.929626 37 1 0 -1.053416 6.814281 10.477924 38 1 0 0.587619 5.791399 12.009059 39 1 0 3.170253 4.940161 8.680032 40 1 0 1.505423 5.945570 7.138534 41 1 0 1.961429 8.760576 2.358341 42 1 0 0.373062 11.032154 -0.911271 43 1 0 -1.659542 11.585410 0.492340 44 1 0 -0.930271 11.037340 4.891366 45 1 0 -0.179708 10.045039 6.163227 46 1 0 -0.401035 6.477157 3.649873 47 1 0 -2.177314 6.448392 3.604661 48 1 0 -1.274195 7.375592 2.392147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813182 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668266 4.225624 4.795681 0.000000 5 N 5.451263 3.860552 5.506086 2.818261 0.000000 6 N 5.965645 5.160899 6.105135 3.062168 1.347877 7 N 7.638850 5.297467 5.397065 4.412437 2.188721 8 N 2.556041 5.210818 7.472685 2.814170 4.367564 9 N 9.345573 12.642420 13.318201 9.082507 10.162501 10 C 7.242142 5.818440 5.997586 4.001684 2.080302 11 C 6.591785 3.992506 5.048125 3.739310 1.346685 12 C 4.074723 2.992953 5.795909 2.416925 1.447609 13 C 4.022874 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721919 3.834927 5.632898 2.919273 5.023957 16 C 1.735999 4.167892 7.189360 2.963321 4.262915 17 C 1.717763 6.240389 9.564618 5.028946 5.927998 18 C 2.540231 6.274852 8.846411 4.134957 5.338596 19 C 8.191042 11.527644 12.410925 8.052570 9.166218 20 C 3.985398 7.570116 9.576354 4.820780 6.047588 21 C 4.698849 8.635681 10.918527 6.137248 7.033880 22 C 6.073530 9.870008 11.737650 7.027415 7.944462 23 C 6.757352 10.156361 11.348658 6.831151 7.990443 24 C 6.293082 9.273981 10.065198 5.680242 7.137449 25 C 4.977055 7.951037 9.106342 4.542180 6.114362 26 C 5.237165 2.370959 3.619282 2.352255 2.969693 27 C 6.417423 3.622727 2.345928 2.645530 3.586038 28 C 7.574521 4.074474 1.341556 4.031444 4.587729 29 C 7.795270 3.615827 2.347506 4.941598 5.063318 30 C 6.859029 2.344670 3.606016 4.790957 4.645043 31 C 5.539311 1.354691 4.061545 3.675827 3.635070 32 H 8.040303 6.892391 6.634551 4.726610 3.121391 33 H 6.752756 3.380681 4.819890 4.219708 2.135454 34 H 4.197045 4.772954 5.746888 0.973076 3.156189 35 H 2.829446 2.244551 6.199523 3.356615 4.129590 36 H 2.454710 7.142769 10.642165 6.093051 6.854610 37 H 4.420110 8.620802 11.417236 6.629212 7.276867 38 H 6.774696 10.722886 12.777697 8.047465 8.791799 39 H 7.120377 9.736893 9.936271 5.870946 7.470603 40 H 4.915589 7.350757 8.112043 3.693126 5.618197 41 H 6.585801 4.512556 2.588095 2.256525 3.704497 42 H 8.827935 4.507056 2.584959 5.983988 6.025378 43 H 7.278140 2.555346 4.507364 5.757014 5.377795 44 H 4.105817 2.295231 6.118578 3.357970 2.080315 45 H 3.526838 3.832190 6.739246 2.715678 2.044150 46 H 4.207862 4.675084 5.556795 2.570019 5.122945 47 H 3.481008 4.404514 6.601882 3.911971 5.939084 48 H 4.616967 3.535669 4.887085 3.293603 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447667 6.414611 0.000000 9 N 9.190197 11.290171 7.630518 0.000000 10 C 1.319282 1.359562 5.732030 9.979203 0.000000 11 C 2.202630 1.318566 5.645631 11.345977 2.086793 12 C 2.430018 3.601009 3.344901 10.006715 3.469656 13 C 3.282663 4.356650 2.974069 10.027445 4.252446 14 C 4.606999 5.853982 2.479453 10.053550 5.703582 15 C 5.700234 6.844389 3.167953 10.355529 6.711069 16 C 4.724341 6.414002 1.300721 8.886790 5.983586 17 C 6.065115 8.057235 2.307928 7.753767 7.382691 18 C 5.265427 7.373967 1.381142 6.861435 6.570156 19 C 8.260961 10.415281 6.489955 1.157538 9.132993 20 C 5.649299 7.878225 2.466404 5.387165 6.875799 21 C 6.560137 8.810346 3.730927 4.830873 7.750892 22 C 7.282459 9.536636 4.876413 3.507834 8.368204 23 C 7.200794 9.415366 5.083659 2.596174 8.190260 24 C 6.378862 8.546160 4.250993 3.510430 7.362620 25 C 5.547843 7.735236 2.869660 4.834082 6.661069 26 C 3.987744 4.264528 4.440456 11.389592 4.582985 27 C 4.332513 4.299990 5.227954 11.612543 4.652975 28 C 5.402571 4.840031 6.576727 12.943879 5.477667 29 C 6.096975 5.319718 7.230973 14.001162 6.166655 30 C 5.857401 5.286996 6.687476 13.824784 6.113161 31 C 4.870273 4.779163 5.350013 12.580560 5.370568 32 H 2.098774 2.151100 6.358175 9.699322 1.080449 33 H 3.230766 2.148938 6.126420 12.281208 3.148186 34 H 3.150506 4.899669 2.014179 8.194379 4.260279 35 H 5.106710 6.113583 3.321534 10.946372 6.145230 36 H 6.940903 8.957818 3.350043 7.703746 8.247767 37 H 6.925677 9.130257 4.066795 5.637160 8.143774 38 H 8.114073 10.352530 5.836258 3.484154 9.171997 39 H 6.637133 8.692264 4.894431 3.489060 7.496953 40 H 5.131471 7.207612 2.519784 5.651058 6.214375 41 H 4.121583 4.356230 4.998771 10.840698 4.443322 42 H 7.034651 6.027886 8.306538 15.012988 6.976941 43 H 6.654317 5.975673 7.432192 14.712749 6.891118 44 H 3.260158 3.978140 4.038423 10.910289 4.128315 45 H 2.507684 4.192817 2.725444 9.139201 3.744962 46 H 5.566469 6.846309 2.972449 9.619723 6.560272 47 H 6.612983 7.848084 3.467479 10.531986 7.687564 48 H 6.029049 6.828492 4.172809 11.314977 6.890310 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956349 2.519632 1.506444 2.483366 17 C 7.213117 4.762203 4.813490 3.913986 4.678856 18 C 6.667162 4.353028 4.272870 3.670875 4.347063 19 C 10.385687 8.933504 8.946996 8.926928 9.259631 20 C 7.386335 5.330571 5.292675 4.938317 5.478913 21 C 8.372696 6.360309 6.527312 6.144202 6.769037 22 C 9.256039 7.441130 7.598460 7.344073 7.883143 23 C 9.257053 7.635323 7.636887 7.540430 7.922622 24 C 8.374787 6.804546 6.617285 6.602958 6.862159 25 C 7.393721 5.607257 5.359716 5.239841 5.551394 26 C 3.205042 2.505160 1.524030 2.531367 3.009603 27 C 3.569672 3.563509 2.535950 3.625587 3.681191 28 C 4.204111 4.693594 3.806596 4.771750 4.692900 29 C 4.523415 5.049162 4.346903 5.122644 5.146823 30 C 4.235857 4.365413 3.842878 4.415226 4.688503 31 C 3.582362 3.090257 2.554042 3.111854 3.648935 32 H 3.129744 4.454817 5.178715 6.607734 7.554656 33 H 1.081590 2.861298 3.526454 4.816835 5.837206 34 H 4.286255 2.623744 1.931511 2.535161 3.104356 35 H 4.894161 2.767989 2.165905 1.093312 2.160812 36 H 8.138261 5.720019 5.871746 4.950027 5.679506 37 H 8.608110 6.503318 6.806537 6.303170 7.046146 38 H 10.094302 8.299859 8.557968 8.275944 8.865311 39 H 8.629200 7.271602 6.968801 7.084553 7.205245 40 H 6.840900 5.127877 4.648355 4.614645 4.772313 41 H 3.862413 3.811517 2.736678 3.877046 3.824733 42 H 5.346664 6.093769 5.429759 6.175059 6.117198 43 H 4.899799 5.042317 4.687669 5.084944 5.405499 44 H 2.747932 1.091580 2.187543 2.818088 4.240466 45 H 3.314351 1.091653 2.179216 2.761391 4.184373 46 H 5.982375 4.193079 2.765704 2.163124 1.091755 47 H 6.787217 4.713366 3.502533 2.171118 1.092226 48 H 5.787529 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026196 2.502235 3.721930 1.400517 22 C 5.972798 4.403588 3.774432 2.455333 2.420837 23 C 6.316094 5.196788 4.265289 1.438636 2.790997 24 C 5.538873 4.937723 3.764526 2.456348 2.420410 25 C 4.154596 3.757231 2.486659 3.723962 1.399860 26 C 3.861347 6.237161 5.763761 10.335501 6.785589 27 C 4.890113 7.258675 6.596398 10.621770 7.433173 28 C 6.140460 8.542987 7.946294 11.971172 8.814872 29 C 6.575291 8.973356 8.565768 12.989018 9.583415 30 C 5.852852 8.173774 7.947284 12.763684 9.096319 31 C 4.503859 6.807990 6.584595 11.500509 7.753969 32 H 6.773956 7.998814 7.095083 8.946413 7.191455 33 H 5.693389 7.603785 7.196345 11.290248 8.066537 34 H 2.520435 4.276877 3.260452 7.141403 3.854668 35 H 2.120298 4.255843 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817410 2.737760 2.724222 4.589512 2.159782 38 H 6.862661 5.071586 4.650640 2.671212 3.405930 39 H 6.184771 5.878036 4.636286 2.673148 3.405366 40 H 3.773061 4.023579 2.683425 4.600161 2.149240 41 H 4.929688 7.190511 6.351825 9.893573 7.003714 42 H 7.640946 10.040317 9.644299 14.015375 10.657398 43 H 6.484588 8.710024 8.627450 13.633672 9.850295 44 H 3.350848 5.077139 4.945551 9.820707 6.065255 45 H 2.564657 3.917619 3.498748 8.054196 4.423628 46 H 2.756094 4.794458 4.178840 8.560496 5.074241 47 H 2.696593 4.495737 4.397935 9.428062 5.583095 48 H 3.437422 5.712137 5.401738 10.235165 6.524643 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042883 9.093782 9.061957 7.971369 6.754736 27 C 8.751021 9.672302 9.444917 8.241374 7.146409 28 C 10.132821 11.058618 10.814648 9.593390 8.518189 29 C 10.859750 11.884544 11.769893 10.607430 9.452323 30 C 10.304323 11.425930 11.472127 10.405700 9.165786 31 C 8.940036 10.082318 10.183049 9.164757 7.896095 32 H 7.982279 8.432850 8.146328 7.365767 6.854308 33 H 9.077808 10.047891 10.109709 9.213180 8.150526 34 H 5.174313 6.057489 5.889045 4.773844 3.597144 35 H 6.796316 8.068477 8.396097 7.547153 6.170822 36 H 2.925990 4.245395 5.259718 5.275299 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149834 8.788605 7.530022 6.536126 42 H 11.939411 12.954790 12.814473 11.632916 10.497727 43 H 11.007502 12.181116 12.313524 11.296714 10.024923 44 H 7.008674 8.169653 8.492682 7.736793 6.502452 45 H 5.355976 6.449618 6.740542 6.029455 4.845835 46 H 6.431659 7.417011 7.286536 6.129600 4.898080 47 H 6.784153 7.936654 8.077193 7.109221 5.797273 48 H 7.829247 8.930225 8.921015 7.809520 6.527322 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485318 6.280363 7.059671 7.113785 33 H 3.026884 3.487304 3.855216 3.856306 3.435121 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739970 4.020297 4.968253 5.018359 4.062287 36 H 7.287991 8.332390 9.610020 10.006609 9.160407 37 H 8.325703 9.172162 10.535241 11.145483 10.466486 38 H 10.066359 10.689627 12.075823 12.870015 12.364814 39 H 8.212258 8.300869 9.605846 10.714768 10.652806 40 H 5.947439 6.223858 7.576562 8.563072 8.369580 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899997 4.950439 4.019819 45 H 3.456556 4.470871 5.687097 6.109394 5.412457 46 H 3.350330 3.701524 4.811680 5.527912 5.299264 47 H 4.010482 4.736434 5.665496 5.999401 5.443905 48 H 2.669620 3.181066 3.946566 4.291781 3.922662 31 32 33 34 35 31 C 0.000000 32 H 6.409395 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436317 4.886846 4.869242 0.000000 35 H 2.792340 7.124761 4.744674 3.536193 0.000000 36 H 7.799150 8.818192 8.532597 5.316179 5.198978 37 H 9.084502 8.445259 9.244984 5.701572 6.801161 38 H 11.008102 9.197399 10.888841 7.080182 8.937882 39 H 9.483507 7.405309 9.496163 5.052351 8.091738 40 H 7.155482 6.468774 7.561483 2.809111 5.629093 41 H 3.371487 5.128937 4.060113 3.180576 4.515074 42 H 3.388359 7.822326 4.617702 6.935595 6.025899 43 H 2.133850 7.911372 3.967267 6.558013 4.529553 44 H 2.788528 5.163079 2.713083 3.618783 2.592109 45 H 4.095022 4.590954 3.806555 2.511056 3.091584 46 H 4.293513 7.293229 6.157312 2.655535 3.062373 47 H 4.447101 8.529561 6.765455 3.931336 2.517695 48 H 3.119445 7.773439 5.643900 3.749565 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309665 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289444 4.958237 4.298490 0.000000 40 H 4.747394 4.295794 4.958643 2.481677 0.000000 41 H 8.267230 8.877217 10.190177 7.484691 5.566188 42 H 11.068920 12.228617 13.944407 11.701699 9.589314 43 H 9.644337 11.083454 13.086447 11.598472 9.273440 44 H 5.964859 7.004215 8.971367 8.267035 6.075235 45 H 4.825000 5.460566 7.270212 6.604265 4.538340 46 H 5.807137 6.867425 8.445335 6.357590 4.010975 47 H 5.388801 6.974150 8.871888 7.525332 5.128707 48 H 6.710652 8.108243 9.922752 8.076010 5.683258 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467863 5.947210 4.492622 0.000000 45 H 4.550986 7.164390 6.059836 1.779223 0.000000 46 H 3.530339 6.492401 6.135805 4.755698 4.369864 47 H 4.901908 6.921629 6.028564 4.926375 4.844849 48 H 3.519743 5.195814 4.634687 4.446659 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927281652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000027 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3494 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3269 2985. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000013 -0.000004282 -0.000002048 2 9 -0.000001217 -0.000001810 -0.000000524 3 9 0.000001979 0.000004335 0.000001506 4 8 0.000000778 0.000001208 0.000000403 5 7 -0.000003043 0.000000896 0.000001519 6 7 -0.000002938 0.000002186 0.000001830 7 7 -0.000003748 0.000003011 0.000002991 8 7 0.000000787 -0.000001354 -0.000000869 9 7 0.000001125 0.000001553 0.000000300 10 6 -0.000003688 0.000003338 0.000002688 11 6 -0.000003546 0.000001719 0.000002027 12 6 -0.000001900 -0.000000418 0.000000418 13 6 -0.000000103 0.000000108 0.000000035 14 6 0.000001009 -0.000001584 -0.000001094 15 6 0.000002845 -0.000001126 -0.000001419 16 6 0.000000640 -0.000002225 -0.000001160 17 6 -0.000000030 -0.000003835 -0.000001863 18 6 0.000000410 -0.000002214 -0.000001381 19 6 0.000001193 0.000000822 0.000000232 20 6 0.000000598 -0.000001451 -0.000000868 21 6 -0.000000147 -0.000002232 -0.000001046 22 6 -0.000000020 -0.000001482 -0.000000780 23 6 0.000000871 0.000000111 -0.000000230 24 6 0.000001614 0.000000939 -0.000000041 25 6 0.000001444 0.000000161 -0.000000418 26 6 0.000000241 0.000000642 0.000000239 27 6 0.000001078 0.000002211 0.000000794 28 6 0.000001103 0.000002826 0.000001037 29 6 0.000000622 0.000001862 0.000000695 30 6 -0.000000205 0.000000259 0.000000223 31 6 -0.000000369 -0.000000250 -0.000000055 32 1 -0.000004080 0.000004186 0.000003311 33 1 -0.000003553 0.000001359 0.000001579 34 1 0.000000650 0.000000869 0.000000188 35 1 0.000000288 -0.000002410 -0.000001330 36 1 -0.000000267 -0.000004855 -0.000002331 37 1 -0.000000897 -0.000003451 -0.000001424 38 1 -0.000000577 -0.000002107 -0.000000848 39 1 0.000002333 0.000002132 0.000000325 40 1 0.000002039 0.000000768 -0.000000268 41 1 0.000001505 0.000003038 0.000001023 42 1 0.000000728 0.000002352 0.000000946 43 1 -0.000000727 -0.000000520 -0.000000035 44 1 -0.000002625 -0.000001218 0.000000136 45 1 -0.000002176 -0.000000859 0.000000295 46 1 0.000003424 -0.000000189 -0.000001170 47 1 0.000003462 -0.000002254 -0.000002186 48 1 0.000003107 -0.000000764 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004855 RMS 0.000001837 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 0.000000055 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 25 DE= -1.09D-11 DEPred=-1.89D-11 R= 5.77D-01 Trust test= 5.77D-01 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00248 0.00288 0.00379 0.00689 Eigenvalues --- 0.00998 0.01102 0.01175 0.01335 0.01627 Eigenvalues --- 0.01683 0.01808 0.01905 0.02098 0.02101 Eigenvalues --- 0.02151 0.02158 0.02188 0.02193 0.02202 Eigenvalues --- 0.02209 0.02212 0.02219 0.02233 0.02234 Eigenvalues --- 0.02247 0.02268 0.02270 0.02304 0.02407 Eigenvalues --- 0.02474 0.02492 0.02978 0.03478 0.04568 Eigenvalues --- 0.04797 0.04998 0.05416 0.05551 0.05590 Eigenvalues --- 0.05669 0.05897 0.06549 0.06847 0.07121 Eigenvalues --- 0.07394 0.08270 0.08606 0.09577 0.12721 Eigenvalues --- 0.15194 0.15602 0.15844 0.15978 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16010 0.16027 0.16204 0.16701 0.17132 Eigenvalues --- 0.18883 0.19756 0.20746 0.22015 0.22251 Eigenvalues --- 0.22769 0.22926 0.23383 0.23561 0.24086 Eigenvalues --- 0.24522 0.24734 0.24829 0.24963 0.25020 Eigenvalues --- 0.25098 0.25216 0.25620 0.25984 0.26581 Eigenvalues --- 0.28639 0.29147 0.29528 0.30577 0.31186 Eigenvalues --- 0.33145 0.33370 0.34078 0.34536 0.34569 Eigenvalues --- 0.34650 0.34718 0.34973 0.35374 0.35468 Eigenvalues --- 0.35491 0.35528 0.35542 0.35589 0.35615 Eigenvalues --- 0.35646 0.35914 0.36119 0.36237 0.36656 Eigenvalues --- 0.38433 0.39819 0.40061 0.42229 0.42523 Eigenvalues --- 0.43058 0.43587 0.45806 0.45996 0.46588 Eigenvalues --- 0.46831 0.46942 0.47088 0.47334 0.47711 Eigenvalues --- 0.48080 0.49059 0.49678 0.50631 0.52414 Eigenvalues --- 0.53087 0.53840 0.54242 0.56258 0.60047 Eigenvalues --- 0.65203 0.68180 1.30007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.31823048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38101949D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 -0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 -0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 -0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 -0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 -0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 -0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12153 -0.00000 0.00000 -0.00001 -0.00001 3.12152 D3 0.00741 0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18403 0.00000 0.00000 0.00001 0.00001 1.18404 D6 -0.93946 -0.00000 0.00000 0.00001 0.00001 -0.93945 D7 -3.03588 0.00000 0.00000 0.00001 0.00001 -3.03587 D8 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -3.07451 0.00000 0.00000 0.00000 0.00000 -3.07450 D13 0.07309 -0.00000 0.00000 0.00000 0.00000 0.07309 D14 -1.58499 -0.00000 0.00000 -0.00003 -0.00003 -1.58502 D15 2.56040 -0.00000 0.00000 -0.00003 -0.00003 2.56037 D16 0.50612 -0.00000 0.00000 -0.00003 -0.00003 0.50609 D17 1.47266 -0.00000 0.00000 -0.00003 -0.00003 1.47262 D18 -0.66514 -0.00000 0.00000 -0.00003 -0.00003 -0.66517 D19 -2.71942 -0.00000 0.00000 -0.00004 -0.00004 -2.71946 D20 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D21 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D22 -0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00191 D23 -3.13675 0.00000 0.00000 0.00000 0.00000 -3.13675 D24 0.00676 -0.00000 0.00000 0.00000 0.00000 0.00676 D25 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D26 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D27 -3.12797 0.00000 0.00000 0.00001 0.00001 -3.12796 D28 0.01204 -0.00000 0.00000 -0.00000 -0.00000 0.01204 D29 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D30 0.92731 -0.00000 0.00000 -0.00002 -0.00002 0.92730 D31 3.05655 0.00000 0.00000 -0.00002 -0.00002 3.05653 D32 -1.11111 -0.00000 0.00000 -0.00002 -0.00002 -1.11112 D33 3.05129 -0.00000 0.00000 -0.00001 -0.00001 3.05128 D34 -1.10266 -0.00000 0.00000 -0.00001 -0.00001 -1.10267 D35 1.01288 -0.00000 0.00000 -0.00001 -0.00001 1.01286 D36 -1.12671 -0.00000 0.00000 -0.00001 -0.00001 -1.12672 D37 1.00253 -0.00000 0.00000 -0.00001 -0.00001 1.00251 D38 3.11806 -0.00000 0.00000 -0.00001 -0.00001 3.11805 D39 -0.99907 -0.00000 0.00000 -0.00001 -0.00001 -0.99908 D40 1.12396 -0.00000 0.00000 -0.00001 -0.00001 1.12395 D41 -3.09484 -0.00000 0.00000 -0.00001 -0.00001 -3.09485 D42 -3.11885 -0.00000 0.00000 -0.00001 -0.00001 -3.11886 D43 -0.99582 -0.00000 0.00000 -0.00001 -0.00001 -0.99583 D44 1.06856 -0.00000 0.00000 -0.00001 -0.00001 1.06856 D45 1.06098 -0.00000 0.00000 -0.00001 -0.00001 1.06098 D46 -3.09917 -0.00000 0.00000 -0.00001 -0.00001 -3.09918 D47 -1.03478 -0.00000 0.00000 -0.00001 -0.00001 -1.03479 D48 -0.02885 -0.00000 0.00000 0.00000 0.00000 -0.02885 D49 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D50 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 D51 -1.06463 -0.00000 0.00000 0.00000 0.00000 -1.06463 D52 -2.12896 0.00000 0.00000 0.00000 0.00000 -2.12896 D53 1.04855 0.00000 0.00000 0.00000 0.00000 1.04855 D54 1.01112 0.00000 0.00000 -0.00000 -0.00000 1.01112 D55 3.10624 0.00000 0.00000 -0.00000 -0.00000 3.10623 D56 -1.08155 0.00000 0.00000 -0.00001 -0.00001 -1.08155 D57 -1.12194 -0.00000 0.00000 -0.00000 -0.00000 -1.12194 D58 0.97318 -0.00000 0.00000 -0.00000 -0.00000 0.97318 D59 3.06858 -0.00000 0.00000 -0.00000 -0.00000 3.06857 D60 3.09276 -0.00000 0.00000 -0.00000 -0.00000 3.09275 D61 -1.09531 -0.00000 0.00000 -0.00000 -0.00000 -1.09532 D62 1.00009 -0.00000 0.00000 -0.00001 -0.00001 1.00008 D63 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 D64 -0.81075 -0.00000 0.00000 -0.00000 -0.00000 -0.81075 D65 -1.79306 0.00000 0.00000 0.00001 0.00001 -1.79305 D66 1.32736 -0.00000 0.00000 -0.00000 -0.00000 1.32736 D67 0.28884 0.00000 0.00000 0.00001 0.00001 0.28885 D68 -2.87392 -0.00000 0.00000 -0.00000 -0.00000 -2.87393 D69 -0.01245 0.00000 0.00000 0.00000 0.00000 -0.01245 D70 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D71 3.10279 -0.00000 0.00000 0.00000 0.00000 3.10279 D72 -0.02355 0.00000 0.00000 0.00000 0.00000 -0.02355 D73 2.85486 0.00000 0.00000 0.00003 0.00003 2.85489 D74 -0.28884 0.00000 0.00000 0.00003 0.00003 -0.28882 D75 -0.30270 0.00000 0.00000 0.00003 0.00003 -0.30267 D76 2.83678 0.00000 0.00000 0.00003 0.00003 2.83681 D77 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D78 -0.03484 -0.00000 0.00000 0.00000 0.00000 -0.03483 D79 -0.01257 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D80 3.10886 0.00000 0.00000 0.00000 0.00000 3.10886 D81 -3.13033 0.00000 0.00000 0.00000 0.00000 -3.13032 D82 0.00431 0.00000 0.00000 0.00000 0.00000 0.00431 D83 0.00919 0.00000 0.00000 -0.00000 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D102 0.02456 -0.00000 0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000029 0.000004 NO Predicted change in Energy=-1.975290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963166 7.935178 6.652513 2 9 0 -2.032127 10.792578 2.892828 3 9 0 2.331523 9.568294 -0.072468 4 8 0 1.107681 8.410898 4.417656 5 7 0 1.139600 11.153864 5.063911 6 7 0 2.169576 10.877929 5.888400 7 7 0 2.736017 12.511824 4.433120 8 7 0 -0.479090 7.355698 6.488462 9 7 0 3.707061 4.240165 12.055724 10 6 0 3.099833 11.716718 5.474202 11 6 0 1.497586 12.123447 4.200593 12 6 0 -0.086624 10.387398 5.130821 13 6 0 -0.046800 9.169968 4.171861 14 6 0 -1.327764 8.298853 4.358227 15 6 0 -1.293961 7.069441 3.440519 16 6 0 -1.458096 7.853059 5.791286 17 6 0 -2.195130 7.250806 8.028181 18 6 0 -0.874517 7.014109 7.766941 19 6 0 2.935998 4.712646 11.333147 20 6 0 0.108777 6.431317 8.698232 21 6 0 -0.140785 6.387410 10.075635 22 6 0 0.780809 5.822347 10.942777 23 6 0 1.975725 5.298449 10.436271 24 6 0 2.241166 5.346143 9.063888 25 6 0 1.310413 5.910269 8.204078 26 6 0 0.049440 9.668488 2.734890 27 6 0 1.164448 9.370393 1.952908 28 6 0 1.249235 9.868015 0.661419 29 6 0 0.262422 10.663470 0.101308 30 6 0 -0.854623 10.967651 0.872850 31 6 0 -0.938856 10.468367 2.161505 32 1 0 4.072600 11.761359 5.942286 33 1 0 0.829941 12.506511 3.440759 34 1 0 1.008732 8.009127 5.298375 35 1 0 -2.196735 8.914575 4.111030 36 1 0 -2.751928 7.043154 8.929631 37 1 0 -1.053438 6.814219 10.477923 38 1 0 0.587599 5.791329 12.009048 39 1 0 3.170282 4.940220 8.680027 40 1 0 1.505451 5.945636 7.138537 41 1 0 1.961425 8.760576 2.358346 42 1 0 0.373055 11.032124 -0.911285 43 1 0 -1.659550 11.585389 0.492321 44 1 0 -0.930271 11.037365 4.891343 45 1 0 -0.179731 10.045067 6.163220 46 1 0 -0.401037 6.477170 3.649880 47 1 0 -2.177316 6.448398 3.604679 48 1 0 -1.274208 7.375598 2.392156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813191 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668264 4.225624 4.795682 0.000000 5 N 5.451265 3.860568 5.506097 2.818249 0.000000 6 N 5.965626 5.160915 6.105187 3.062180 1.347877 7 N 7.638853 5.297499 5.397065 4.412404 2.188721 8 N 2.556041 5.210822 7.472679 2.814165 4.367559 9 N 9.345574 12.642432 13.318187 9.082504 10.162507 10 C 7.242128 5.818465 5.997631 4.001675 2.080302 11 C 6.591799 3.992535 5.048100 3.739273 1.346686 12 C 4.074730 2.992952 5.795911 2.416924 1.447609 13 C 4.022876 2.865364 4.881538 1.403364 2.477729 14 C 2.840871 2.976944 5.884975 2.438745 3.838875 15 C 3.721915 3.834920 5.632892 2.919278 5.023956 16 C 1.735999 4.167895 7.189357 2.963317 4.262911 17 C 1.717763 6.240399 9.564615 5.028942 5.928000 18 C 2.540231 6.274860 8.846405 4.134953 5.338596 19 C 8.191043 11.527655 12.410913 8.052566 9.166223 20 C 3.985398 7.570125 9.576346 4.820775 6.047589 21 C 4.698849 8.635705 10.918531 6.137254 7.033907 22 C 6.073531 9.870030 11.737651 7.027421 7.944487 23 C 6.757353 10.156371 11.348646 6.831147 7.990447 24 C 6.293084 9.273978 10.065174 5.680227 7.137428 25 C 4.977057 7.951031 9.106318 4.542162 6.114336 26 C 5.237168 2.370959 3.619282 2.352256 2.969701 27 C 6.417423 3.622727 2.345928 2.645531 3.586046 28 C 7.574522 4.074474 1.341555 4.031445 4.587741 29 C 7.795273 3.615827 2.347506 4.941599 5.063334 30 C 6.859035 2.344670 3.606016 4.790957 4.645061 31 C 5.539317 1.354691 4.061545 3.675828 3.635085 32 H 8.040279 6.892417 6.634617 4.726609 3.121391 33 H 6.752785 3.380714 4.819817 4.219658 2.135455 34 H 4.197038 4.772953 5.746889 0.973076 3.156179 35 H 2.829447 2.244551 6.199526 3.356616 4.129591 36 H 2.454709 7.142779 10.642161 6.093047 6.854613 37 H 4.420110 8.620838 11.417252 6.629227 7.276913 38 H 6.774695 10.722917 12.777706 8.047475 8.791838 39 H 7.120378 9.736881 9.936235 5.870923 7.470565 40 H 4.915591 7.350738 8.112006 3.693092 5.618145 41 H 6.585799 4.512556 2.588095 2.256527 3.704498 42 H 8.827938 4.507057 2.584959 5.983989 6.025395 43 H 7.278147 2.555346 4.507364 5.757015 5.377815 44 H 4.105843 2.295228 6.118570 3.357969 2.080317 45 H 3.526834 3.832181 6.739251 2.715682 2.044148 46 H 4.207861 4.675075 5.556780 2.570022 5.122940 47 H 3.481001 4.404510 6.601877 3.911974 5.939082 48 H 4.616963 3.535656 4.887084 3.293613 5.219199 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447653 6.414591 0.000000 9 N 9.190193 11.290144 7.630518 0.000000 10 C 1.319282 1.359562 5.732007 9.979178 0.000000 11 C 2.202630 1.318566 5.645620 11.345968 2.086793 12 C 2.430017 3.601010 3.344911 10.006738 3.469656 13 C 3.282675 4.356641 2.974070 10.027450 4.252449 14 C 4.607000 5.853977 2.479453 10.053550 5.703579 15 C 5.700244 6.844378 3.167951 10.355520 6.711071 16 C 4.724327 6.413991 1.300721 8.886790 5.983570 17 C 6.065092 8.057231 2.307928 7.753768 7.382669 18 C 5.265408 7.373953 1.381142 6.861435 6.570132 19 C 8.260955 10.415255 6.489955 1.157538 9.132967 20 C 5.649283 7.878206 2.466404 5.387166 6.875772 21 C 6.560142 8.810358 3.730930 4.830873 7.750891 22 C 7.282466 9.536644 4.876416 3.507834 8.368201 23 C 7.200785 9.415341 5.083659 2.596174 8.190233 24 C 6.378832 8.546103 4.250990 3.510430 7.362566 25 C 5.547807 7.735179 2.869656 4.834082 6.661013 26 C 3.987774 4.264532 4.440455 11.389593 4.583009 27 C 4.332556 4.299985 5.227950 11.612537 4.653006 28 C 5.402618 4.840039 6.576722 12.943871 5.477710 29 C 6.097020 5.319744 7.230970 14.001159 6.166702 30 C 5.857437 5.287030 6.687476 13.824786 6.113204 31 C 4.870301 4.779188 5.350014 12.580565 5.370600 32 H 2.098774 2.151100 6.358147 9.699284 1.080449 33 H 3.230766 2.148938 6.126413 12.281202 3.148186 34 H 3.150509 4.899638 2.014172 8.194378 4.260263 35 H 5.106708 6.113590 3.321534 10.946373 6.145232 36 H 6.940878 8.957818 3.350043 7.703749 8.247745 37 H 6.925697 9.130296 4.066801 5.637159 8.143794 38 H 8.114092 10.352557 5.836261 3.484154 9.172010 39 H 6.637092 8.692180 4.894426 3.489060 7.496879 40 H 5.131414 7.207523 2.519776 5.651058 6.214294 41 H 4.121625 4.356207 4.998765 10.840688 4.443344 42 H 7.034698 6.027916 8.306535 15.012983 6.976994 43 H 6.654350 5.975717 7.432193 14.712754 6.891162 44 H 3.260152 3.978148 4.038444 10.910323 4.128315 45 H 2.507673 4.192817 2.725455 9.139237 3.744956 46 H 5.566480 6.846285 2.972449 9.619714 6.560267 47 H 6.612986 7.848075 3.467473 10.531969 7.687562 48 H 6.029070 6.828488 4.172808 11.314970 6.890324 11 12 13 14 15 11 C 0.000000 12 C 2.527629 0.000000 13 C 3.333015 1.550266 0.000000 14 C 4.757622 2.549382 1.560270 0.000000 15 C 5.823523 3.914540 2.549997 1.534531 0.000000 16 C 5.431626 2.956353 2.519632 1.506444 2.483365 17 C 7.213127 4.762216 4.813493 3.913986 4.678851 18 C 6.667161 4.353043 4.272873 3.670875 4.347059 19 C 10.385678 8.933527 8.947001 8.926928 9.259622 20 C 7.386330 5.330589 5.292679 4.938317 5.478907 21 C 8.372723 6.360348 6.527328 6.144207 6.769028 22 C 9.256061 7.441167 7.598474 7.344076 7.883133 23 C 9.257045 7.635345 7.636892 7.540430 7.922614 24 C 8.374747 6.804548 6.617277 6.602953 6.862154 25 C 7.393680 5.607255 5.359706 5.239836 5.551391 26 C 3.205032 2.505160 1.524030 2.531367 3.009599 27 C 3.569646 3.563510 2.535950 3.625587 3.681187 28 C 4.204094 4.693595 3.806597 4.771749 4.692894 29 C 4.523417 5.049162 4.346902 5.122643 5.146814 30 C 4.235874 4.365413 3.842878 4.415224 4.688495 31 C 3.582376 3.090257 2.554042 3.111853 3.648928 32 H 3.129744 4.454816 5.178722 6.607732 7.554661 33 H 1.081590 2.861300 3.526429 4.816828 5.837182 34 H 4.286225 2.623747 1.931511 2.535159 3.104357 35 H 4.894168 2.767986 2.165905 1.093312 2.160812 36 H 8.138277 5.720033 5.871749 4.950026 5.679500 37 H 8.608164 6.503372 6.806563 6.303179 7.046137 38 H 10.094343 8.299906 8.557989 8.275950 8.865299 39 H 8.629136 7.271593 6.968785 7.084546 7.205241 40 H 6.840827 5.127853 4.648330 4.614635 4.772314 41 H 3.862373 3.811518 2.736678 3.877045 3.824731 42 H 5.346668 6.093769 5.429758 6.175057 6.117189 43 H 4.899826 5.042317 4.687668 5.084943 5.405490 44 H 2.747944 1.091580 2.187544 2.818096 4.240470 45 H 3.314356 1.091653 2.179215 2.761384 4.184371 46 H 5.982348 4.193080 2.765702 2.163124 1.091755 47 H 6.787208 4.713366 3.502533 2.171118 1.092226 48 H 5.787517 4.240469 2.809563 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715833 3.026194 2.502235 3.721930 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420838 23 C 6.316094 5.196790 4.265290 1.438636 2.790997 24 C 5.538870 4.937726 3.764527 2.456348 2.420411 25 C 4.154593 3.757234 2.486659 3.723963 1.399860 26 C 3.861347 6.237163 5.763762 10.335502 6.785590 27 C 4.890110 7.258674 6.596395 10.621764 7.433169 28 C 6.140458 8.542986 7.946291 11.971164 8.814868 29 C 6.575290 8.973358 8.565768 12.989015 9.583413 30 C 5.852852 8.173779 7.947288 12.763687 9.096322 31 C 4.503860 6.807996 6.584599 11.500514 7.753973 32 H 6.773935 7.998780 7.095049 8.946374 7.191417 33 H 5.693391 7.603810 7.196353 11.290243 8.066540 34 H 2.520427 4.276870 3.260445 7.141401 3.854663 35 H 2.120298 4.255844 4.327322 9.806127 5.703015 36 H 3.489865 1.079702 2.208476 6.600050 2.934540 37 H 4.817417 2.737755 2.724223 4.589512 2.159782 38 H 6.862665 5.071583 4.650640 2.671212 3.405930 39 H 6.184767 5.878040 4.636286 2.673148 3.405366 40 H 3.773056 4.023584 2.683426 4.600161 2.149240 41 H 4.929684 7.190506 6.351820 9.893562 7.003706 42 H 7.640945 10.040319 9.644299 14.015370 10.657396 43 H 6.484590 8.710032 8.627455 13.633678 9.850300 44 H 3.350866 5.077170 4.945580 9.820740 6.065286 45 H 2.564654 3.917628 3.498765 8.054230 4.423653 46 H 2.756095 4.794455 4.178837 8.560487 5.074236 47 H 2.696591 4.495726 4.397924 9.428045 5.583081 48 H 3.437421 5.712131 5.401734 10.235158 6.524638 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042897 9.093795 9.061958 7.971357 6.754723 27 C 8.751029 9.672308 9.444911 8.241356 7.146390 28 C 10.132829 11.058625 10.814641 9.593370 8.518169 29 C 10.859763 11.884554 11.769890 10.607414 9.452305 30 C 10.304340 11.425945 11.472129 10.405689 9.165773 31 C 8.940054 10.082335 10.183054 9.164748 7.896085 32 H 7.982263 8.432833 8.146287 7.365701 6.854242 33 H 9.077846 10.047922 10.109707 9.213143 8.150489 34 H 5.174318 6.057493 5.889043 4.773831 3.597128 35 H 6.796323 8.068483 8.396099 7.547150 6.170817 36 H 2.925985 4.245392 5.259721 5.275306 4.279307 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343126 9.149836 8.788595 7.530000 6.536103 42 H 11.939423 12.954800 12.814470 11.632898 10.497709 43 H 11.007522 12.181135 12.313529 11.296705 10.024913 44 H 7.008727 8.169704 8.492715 7.736805 6.502461 45 H 5.356021 6.449664 6.740574 6.029469 4.845842 46 H 6.431649 7.417001 7.286528 6.129596 4.898077 47 H 6.784132 7.936632 8.077177 7.109213 5.797268 48 H 7.829240 8.930218 8.921009 7.809516 6.527319 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554575 5.485362 6.280422 7.059733 7.113837 33 H 3.026847 3.487238 3.855153 3.856269 3.435113 34 H 3.200808 3.615168 5.001467 5.883198 5.640056 35 H 2.739972 4.020299 4.968256 5.018362 4.062290 36 H 7.287994 8.332389 9.610020 10.006612 9.160414 37 H 8.325728 9.172182 10.535261 11.145508 10.466516 38 H 10.066379 10.689640 12.075836 12.870034 12.364838 39 H 8.212236 8.300839 9.605814 10.714740 10.652784 40 H 5.947411 6.223824 7.576527 8.563040 8.369553 41 H 2.149832 1.082326 2.147836 3.406147 3.874017 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409440 3.874854 3.382159 2.167211 1.083657 44 H 2.735681 3.975053 4.899989 4.950429 4.019810 45 H 3.456555 4.470875 5.687100 6.109394 5.412454 46 H 3.350320 3.701512 4.811665 5.527897 5.299250 47 H 4.010480 4.736431 5.665492 5.999396 5.443900 48 H 2.669617 3.181067 3.946563 4.291773 3.922651 31 32 33 34 35 31 C 0.000000 32 H 6.409432 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436317 4.886834 4.869206 0.000000 35 H 2.792342 7.124762 4.744684 3.536190 0.000000 36 H 7.799157 8.818156 8.532630 5.316172 5.198979 37 H 9.084532 8.445263 9.245052 5.701584 6.801173 38 H 11.008127 9.197396 10.888893 7.080192 8.937890 39 H 9.483489 7.405224 9.496099 5.052333 8.091731 40 H 7.155458 6.468686 7.561412 2.809078 5.629083 41 H 3.371487 5.128975 4.060038 3.180577 4.515076 42 H 3.388359 7.822394 4.617667 6.935595 6.025901 43 H 2.133850 7.911424 3.967281 6.558013 4.529555 44 H 2.788521 5.163077 2.713103 3.618789 2.592114 45 H 4.095018 4.590946 3.806565 2.511065 3.091569 46 H 4.293502 7.293230 6.157271 2.655537 3.062374 47 H 4.447098 8.529560 6.765441 3.931333 2.517697 48 H 3.119436 7.773459 5.643871 3.749571 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309651 0.000000 38 H 4.711933 2.466506 0.000000 39 H 6.289452 4.958237 4.298490 0.000000 40 H 4.747403 4.295794 4.958643 2.481677 0.000000 41 H 8.267226 8.877231 10.190185 7.484658 5.566150 42 H 11.068923 12.228642 13.944425 11.701669 9.589282 43 H 9.644346 11.083487 13.086475 11.598452 9.273416 44 H 5.964892 7.004285 8.971430 8.267034 6.075222 45 H 4.825009 5.460623 7.270268 6.604269 4.538327 46 H 5.807133 6.867416 8.445323 6.357588 4.010979 47 H 5.388788 6.974124 8.871861 7.525329 5.128713 48 H 6.710645 8.108237 9.922744 8.076007 5.683258 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947200 4.492614 0.000000 45 H 4.550992 7.164390 6.059831 1.779224 0.000000 46 H 3.530330 6.492385 6.135792 4.755702 4.369867 47 H 4.901906 6.921623 6.028559 4.926382 4.844843 48 H 3.519748 5.195805 4.634674 4.446658 4.748143 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926436327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000035 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2151. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000201 -0.000004184 -0.000002144 2 9 -0.000001143 -0.000001788 -0.000000600 3 9 0.000002105 0.000004314 0.000001408 4 8 0.000000805 0.000001149 0.000000266 5 7 -0.000002819 0.000001523 0.000001304 6 7 -0.000002726 0.000001596 0.000001728 7 7 -0.000004047 0.000003023 0.000002851 8 7 0.000000596 -0.000001321 -0.000000741 9 7 0.000001128 0.000001586 0.000000325 10 6 -0.000003716 0.000003499 0.000002924 11 6 -0.000003938 0.000001557 0.000002088 12 6 -0.000001918 -0.000000606 0.000000393 13 6 -0.000000374 0.000000215 0.000000118 14 6 0.000001297 -0.000001340 -0.000000984 15 6 0.000002751 -0.000001141 -0.000001334 16 6 0.000000365 -0.000002475 -0.000001326 17 6 -0.000000030 -0.000004038 -0.000001893 18 6 0.000000495 -0.000002180 -0.000001255 19 6 0.000001185 0.000000796 0.000000184 20 6 0.000000579 -0.000001412 -0.000000763 21 6 -0.000000153 -0.000002262 -0.000001206 22 6 0.000000121 -0.000001491 -0.000000805 23 6 0.000000806 0.000000156 -0.000000194 24 6 0.000001493 0.000000935 -0.000000074 25 6 0.000001491 0.000000117 -0.000000363 26 6 0.000000302 0.000000663 0.000000171 27 6 0.000001187 0.000002136 0.000000744 28 6 0.000000858 0.000002854 0.000001256 29 6 0.000000766 0.000001895 0.000000549 30 6 -0.000000174 0.000000247 0.000000298 31 6 -0.000000489 -0.000000242 -0.000000043 32 1 -0.000003966 0.000004171 0.000003334 33 1 -0.000003375 0.000001360 0.000001762 34 1 0.000000664 0.000000887 0.000000166 35 1 0.000000317 -0.000002440 -0.000001328 36 1 -0.000000234 -0.000004841 -0.000002273 37 1 -0.000000894 -0.000003384 -0.000001409 38 1 -0.000000559 -0.000002069 -0.000000826 39 1 0.000002326 0.000002116 0.000000344 40 1 0.000002025 0.000000752 -0.000000269 41 1 0.000001470 0.000003049 0.000001011 42 1 0.000000719 0.000002351 0.000000972 43 1 -0.000000737 -0.000000517 -0.000000016 44 1 -0.000002642 -0.000001273 0.000000129 45 1 -0.000002153 -0.000000702 0.000000321 46 1 0.000003445 -0.000000175 -0.000001178 47 1 0.000003464 -0.000002273 -0.000002219 48 1 0.000003125 -0.000000790 -0.000001401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004841 RMS 0.000001840 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 0.000000076 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 26 DE= 1.50D-11 DEPred=-1.98D-11 R=-7.60D-01 Trust test=-7.60D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00278 0.00329 0.00372 0.00692 Eigenvalues --- 0.00987 0.01100 0.01175 0.01302 0.01634 Eigenvalues --- 0.01684 0.01808 0.01911 0.02099 0.02101 Eigenvalues --- 0.02151 0.02159 0.02188 0.02194 0.02203 Eigenvalues --- 0.02209 0.02214 0.02221 0.02234 0.02237 Eigenvalues --- 0.02246 0.02267 0.02270 0.02305 0.02408 Eigenvalues --- 0.02485 0.02511 0.02949 0.03484 0.04581 Eigenvalues --- 0.04774 0.04996 0.05403 0.05548 0.05565 Eigenvalues --- 0.05670 0.05893 0.06553 0.06851 0.07057 Eigenvalues --- 0.07373 0.08269 0.08557 0.09524 0.12702 Eigenvalues --- 0.15079 0.15562 0.15844 0.15981 0.15999 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16008 Eigenvalues --- 0.16018 0.16025 0.16215 0.16739 0.17122 Eigenvalues --- 0.18900 0.19530 0.20681 0.22015 0.22246 Eigenvalues --- 0.22800 0.22928 0.23345 0.23568 0.24122 Eigenvalues --- 0.24519 0.24796 0.24835 0.24957 0.25022 Eigenvalues --- 0.25116 0.25218 0.25717 0.25983 0.26590 Eigenvalues --- 0.28563 0.29145 0.29533 0.30562 0.31409 Eigenvalues --- 0.33198 0.33389 0.34352 0.34531 0.34566 Eigenvalues --- 0.34648 0.34717 0.34989 0.35383 0.35482 Eigenvalues --- 0.35491 0.35520 0.35543 0.35593 0.35628 Eigenvalues --- 0.35656 0.35900 0.36149 0.36266 0.36655 Eigenvalues --- 0.38451 0.39607 0.40074 0.42248 0.42523 Eigenvalues --- 0.43058 0.43488 0.45808 0.46052 0.46594 Eigenvalues --- 0.46891 0.46943 0.47116 0.47445 0.47711 Eigenvalues --- 0.48083 0.49298 0.49628 0.50625 0.52413 Eigenvalues --- 0.52982 0.53891 0.54175 0.56160 0.59994 Eigenvalues --- 0.65177 0.67919 1.29995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.06782772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50239874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A59 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 -0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 -0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 0.00000 0.00000 0.00001 0.00001 3.12153 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18404 -0.00000 0.00000 -0.00000 -0.00000 1.18403 D6 -0.93945 0.00000 0.00000 -0.00000 -0.00000 -0.93945 D7 -3.03587 -0.00000 0.00000 -0.00000 -0.00000 -3.03588 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 0.00000 0.00001 0.00001 3.08047 D10 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00955 D11 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0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.070719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963156 7.935194 6.652515 2 9 0 -2.032122 10.792571 2.892832 3 9 0 2.331538 9.568315 -0.072461 4 8 0 1.107689 8.410888 4.417652 5 7 0 1.139592 11.153869 5.063903 6 7 0 2.169598 10.877927 5.888352 7 7 0 2.735963 12.511881 4.433109 8 7 0 -0.479088 7.355681 6.488459 9 7 0 3.707042 4.240141 12.055733 10 6 0 3.099826 11.716749 5.474155 11 6 0 1.497533 12.123487 4.200606 12 6 0 -0.086619 10.387384 5.130826 13 6 0 -0.046792 9.169959 4.171861 14 6 0 -1.327754 8.298840 4.358224 15 6 0 -1.293944 7.069427 3.440518 16 6 0 -1.458090 7.853049 5.791283 17 6 0 -2.195124 7.250820 8.028185 18 6 0 -0.874515 7.014107 7.766942 19 6 0 2.935982 4.712625 11.333154 20 6 0 0.108775 6.431311 8.698234 21 6 0 -0.140770 6.387447 10.075642 22 6 0 0.780821 5.822380 10.942786 23 6 0 1.975714 5.298433 10.436277 24 6 0 2.241136 5.346084 9.063889 25 6 0 1.310389 5.910215 8.204077 26 6 0 0.049449 9.668486 2.734893 27 6 0 1.164459 9.370399 1.952912 28 6 0 1.249246 9.868028 0.661425 29 6 0 0.262432 10.663482 0.101316 30 6 0 -0.854615 10.967655 0.872857 31 6 0 -0.938849 10.468365 2.161510 32 1 0 4.072606 11.761394 5.942210 33 1 0 0.829858 12.506563 3.440803 34 1 0 1.008743 8.009115 5.298370 35 1 0 -2.196726 8.914560 4.111022 36 1 0 -2.751921 7.043180 8.929639 37 1 0 -1.053404 6.814295 10.477931 38 1 0 0.587626 5.791396 12.009061 39 1 0 3.170236 4.940123 8.680026 40 1 0 1.505412 5.945550 7.138532 41 1 0 1.961438 8.760583 2.358348 42 1 0 0.373066 11.032142 -0.911276 43 1 0 -1.659544 11.585393 0.492330 44 1 0 -0.930277 11.037341 4.891360 45 1 0 -0.179709 10.045050 6.163226 46 1 0 -0.401023 6.477156 3.649887 47 1 0 -2.177301 6.448386 3.604670 48 1 0 -1.274182 7.375583 2.392155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813174 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668263 4.225625 4.795681 0.000000 5 N 5.451248 3.860551 5.506083 2.818262 0.000000 6 N 5.965634 5.160899 6.105129 3.062170 1.347877 7 N 7.638834 5.297463 5.397064 4.412443 2.188721 8 N 2.556041 5.210822 7.472686 2.814173 4.367576 9 N 9.345573 12.642432 13.318203 9.082514 10.162536 10 C 7.242130 5.818438 5.997581 4.001690 2.080302 11 C 6.591768 3.992502 5.048125 3.739315 1.346685 12 C 4.074707 2.992955 5.795908 2.416925 1.447609 13 C 4.022868 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838876 15 C 3.721928 3.834927 5.632901 2.919272 5.023957 16 C 1.735999 4.167891 7.189361 2.963321 4.262916 17 C 1.717763 6.240386 9.564618 5.028944 5.927992 18 C 2.540230 6.274854 8.846411 4.134958 5.338603 19 C 8.191042 11.527655 12.410928 8.052576 9.166251 20 C 3.985398 7.570120 9.576354 4.820782 6.047603 21 C 4.698849 8.635686 10.918526 6.137248 7.033892 22 C 6.073530 9.870015 11.737649 7.027417 7.944480 23 C 6.757352 10.156370 11.348659 6.831156 7.990471 24 C 6.293082 9.273990 10.065202 5.680250 7.137483 25 C 4.977055 7.951044 9.106345 4.542188 6.114391 26 C 5.237160 2.370959 3.619282 2.352255 2.969690 27 C 6.417421 3.622727 2.345928 2.645530 3.586035 28 C 7.574519 4.074474 1.341556 4.031443 4.587725 29 C 7.795267 3.615827 2.347506 4.941598 5.063315 30 C 6.859024 2.344670 3.606016 4.790957 4.645041 31 C 5.539305 1.354691 4.061545 3.675827 3.635068 32 H 8.040292 6.892389 6.634544 4.726616 3.121391 33 H 6.752737 3.380676 4.819893 4.219712 2.135455 34 H 4.197041 4.772955 5.746887 0.973076 3.156196 35 H 2.829445 2.244550 6.199524 3.356615 4.129589 36 H 2.454711 7.142764 10.642164 6.093049 6.854601 37 H 4.420110 8.620805 11.417233 6.629209 7.276870 38 H 6.774696 10.722894 12.777696 8.047465 8.791814 39 H 7.120376 9.736903 9.936277 5.870957 7.470643 40 H 4.915588 7.350764 8.112048 3.693138 5.618229 41 H 6.585800 4.512556 2.588095 2.256525 3.704494 42 H 8.827932 4.507056 2.584959 5.983988 6.025375 43 H 7.278134 2.555346 4.507364 5.757014 5.377793 44 H 4.105798 2.295232 6.118578 3.357970 2.080315 45 H 3.526822 3.832192 6.739245 2.715678 2.044150 46 H 4.207871 4.675085 5.556800 2.570019 5.122947 47 H 3.481024 4.404513 6.601884 3.911971 5.939084 48 H 4.616976 3.535669 4.887087 3.293601 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447683 6.414626 0.000000 9 N 9.190241 11.290221 7.630518 0.000000 10 C 1.319282 1.359562 5.732046 9.979256 0.000000 11 C 2.202630 1.318566 5.645642 11.346017 2.086793 12 C 2.430019 3.601009 3.344910 10.006737 3.469656 13 C 3.282664 4.356652 2.974074 10.027453 4.252448 14 C 4.607000 5.853983 2.479453 10.053550 5.703584 15 C 5.700235 6.844391 3.167946 10.355514 6.711072 16 C 4.724345 6.414003 1.300721 8.886790 5.983590 17 C 6.065112 8.057230 2.307928 7.753767 7.382688 18 C 5.265437 7.373976 1.381142 6.861435 6.570167 19 C 8.261002 10.415326 6.489955 1.157538 9.133042 20 C 5.649321 7.878245 2.466404 5.387165 6.875822 21 C 6.560153 8.810361 3.730927 4.830874 7.750910 22 C 7.282483 9.536661 4.876413 3.507834 8.368232 23 C 7.200831 9.415404 5.083658 2.596174 8.190303 24 C 6.378906 8.546205 4.250992 3.510431 7.362670 25 C 5.547881 7.735274 2.869659 4.834082 6.661111 26 C 3.987741 4.264527 4.440459 11.389600 4.582983 27 C 4.332509 4.299989 5.227956 11.612548 4.652972 28 C 5.402565 4.840029 6.576728 12.943884 5.477662 29 C 6.096970 5.319714 7.230975 14.001169 6.166649 30 C 5.857397 5.286991 6.687478 13.824792 6.113156 31 C 4.870270 4.779159 5.350016 12.580570 5.370565 32 H 2.098774 2.151100 6.358193 9.699384 1.080449 33 H 3.230766 2.148938 6.126429 12.281243 3.148186 34 H 3.150515 4.899680 2.014182 8.194385 4.260291 35 H 5.106711 6.113582 3.321535 10.946374 6.145230 36 H 6.940898 8.957809 3.350043 7.703745 8.247761 37 H 6.925682 9.130261 4.066795 5.637160 8.143779 38 H 8.114093 10.352551 5.836258 3.484154 9.172020 39 H 6.637186 8.692320 4.894430 3.489060 7.497014 40 H 5.131514 7.207654 2.519782 5.651058 6.214422 41 H 4.121578 4.356232 4.998773 10.840702 4.443320 42 H 7.034646 6.027882 8.306540 15.012994 6.976935 43 H 6.654314 5.975668 7.432194 14.712759 6.891113 44 H 3.260158 3.978138 4.038430 10.910311 4.128314 45 H 2.507685 4.192816 2.725456 9.139225 3.744963 46 H 5.566471 6.846315 2.972439 9.619703 6.560276 47 H 6.612985 7.848086 3.467471 10.531966 7.687567 48 H 6.029048 6.828493 4.172803 11.314961 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823538 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956348 2.519631 1.506445 2.483366 17 C 7.213110 4.762196 4.813487 3.913986 4.678859 18 C 6.667168 4.353031 4.272871 3.670875 4.347060 19 C 10.385723 8.933525 8.947004 8.926928 9.259617 20 C 7.386351 5.330581 5.292679 4.938317 5.478905 21 C 8.372708 6.360316 6.527314 6.144202 6.769031 22 C 9.256058 7.441141 7.598464 7.344072 7.883134 23 C 9.257084 7.635342 7.636894 7.540429 7.922609 24 C 8.374823 6.804567 6.617294 6.602956 6.862143 25 C 7.393751 5.607276 5.359724 5.239839 5.551380 26 C 3.205041 2.505159 1.524030 2.531368 3.009604 27 C 3.569672 3.563509 2.535950 3.625588 3.681194 28 C 4.204110 4.693593 3.806596 4.771751 4.692903 29 C 4.523413 5.049162 4.346903 5.122645 5.146824 30 C 4.235854 4.365414 3.842879 4.415226 4.688504 31 C 3.582359 3.090258 2.554043 3.111854 3.648936 32 H 3.129744 4.454817 5.178717 6.607737 7.554659 33 H 1.081590 2.861298 3.526455 4.816833 5.837206 34 H 4.286264 2.623748 1.931511 2.535159 3.104351 35 H 4.894158 2.767989 2.165905 1.093312 2.160811 36 H 8.138251 5.720010 5.871743 4.950027 5.679511 37 H 8.608112 6.503319 6.806536 6.303170 7.046143 38 H 10.094319 8.299868 8.557971 8.275945 8.865303 39 H 8.629244 7.271628 6.968812 7.084551 7.205226 40 H 6.840934 5.127898 4.648364 4.614642 4.772296 41 H 3.862414 3.811516 2.736678 3.877047 3.824736 42 H 5.346662 6.093769 5.429759 6.175059 6.117200 43 H 4.899795 5.042318 4.687669 5.084943 5.405499 44 H 2.747929 1.091580 2.187542 2.818086 4.240464 45 H 3.314351 1.091654 2.179216 2.761392 4.184374 46 H 5.982379 4.193079 2.765705 2.163124 1.091755 47 H 6.787217 4.713365 3.502533 2.171118 1.092226 48 H 5.787528 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937723 3.764526 2.456348 2.420410 25 C 4.154595 3.757230 2.486659 3.723963 1.399860 26 C 3.861348 6.237159 5.763762 10.335508 6.785592 27 C 4.890113 7.258674 6.596398 10.621775 7.433175 28 C 6.140460 8.542986 7.946294 11.971176 8.814874 29 C 6.575291 8.973354 8.565769 12.989024 9.583417 30 C 5.852851 8.173772 7.947285 12.763692 9.096322 31 C 4.503858 6.807988 6.584596 11.500518 7.753972 32 H 6.773961 7.998813 7.095096 8.946470 7.191482 33 H 5.693387 7.603776 7.196349 11.290280 8.066550 34 H 2.520434 4.276875 3.260452 7.141409 3.854671 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817411 2.737761 2.724222 4.589512 2.159781 38 H 6.862662 5.071586 4.650640 2.671212 3.405930 39 H 6.184770 5.878036 4.636286 2.673148 3.405366 40 H 3.773060 4.023578 2.683424 4.600162 2.149239 41 H 4.929689 7.190510 6.351826 9.893576 7.003715 42 H 7.640946 10.040316 9.644300 14.015380 10.657400 43 H 6.484588 8.710022 8.627450 13.633681 9.850299 44 H 3.350845 5.077130 4.945553 9.820728 6.065264 45 H 2.564657 3.917612 3.498753 8.054219 4.423641 46 H 2.756093 4.794460 4.178834 8.560477 5.074230 47 H 2.696594 4.495743 4.397931 9.428043 5.583085 48 H 3.437422 5.712140 5.401734 10.235150 6.524635 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042884 9.093786 9.061963 7.971377 6.754743 27 C 8.751021 9.672303 9.444920 8.241380 7.146414 28 C 10.132821 11.058620 10.814651 9.593395 8.518193 29 C 10.859752 11.884547 11.769898 10.607436 9.452327 30 C 10.304326 11.425934 11.472133 10.405707 9.165791 31 C 8.940039 10.082323 10.183056 9.164764 7.896101 32 H 7.982299 8.432882 8.146377 7.365824 6.854355 33 H 9.077818 10.047907 10.109736 9.213211 8.150551 34 H 5.174313 6.057490 5.889051 4.773852 3.597152 35 H 6.796318 8.068479 8.396099 7.547154 6.170822 36 H 2.925990 4.245395 5.259717 5.275299 4.279300 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343121 9.149834 8.788607 7.530027 6.536131 42 H 11.939412 12.954793 12.814478 11.632921 10.497731 43 H 11.007506 12.181122 12.313531 11.296721 10.024928 44 H 7.008681 8.169665 8.492699 7.736812 6.502468 45 H 5.355984 6.449632 6.740562 6.029479 4.845856 46 H 6.431648 7.416998 7.286519 6.129580 4.898061 47 H 6.784147 7.936644 8.077177 7.109200 5.797254 48 H 7.829241 8.930216 8.921002 7.809505 6.527308 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554542 5.485314 6.280357 7.059665 7.113780 33 H 3.026884 3.487305 3.855217 3.856306 3.435118 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739970 4.020297 4.968253 5.018359 4.062287 36 H 7.287989 8.332389 9.610019 10.006608 9.160405 37 H 8.325702 9.172160 10.535239 11.145483 10.466487 38 H 10.066362 10.689627 12.075823 12.870017 12.364819 39 H 8.212267 8.300876 9.605853 10.714776 10.652814 40 H 5.947447 6.223865 7.576567 8.563077 8.369585 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899997 4.950439 4.019820 45 H 3.456556 4.470871 5.687096 6.109394 5.412458 46 H 3.350332 3.701529 4.811684 5.527916 5.299266 47 H 4.010483 4.736436 5.665498 5.999402 5.443904 48 H 2.669620 3.181068 3.946567 4.291783 3.922663 31 32 33 34 35 31 C 0.000000 32 H 6.409391 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436318 4.886858 4.869249 0.000000 35 H 2.792339 7.124762 4.744669 3.536192 0.000000 36 H 7.799147 8.818188 8.532585 5.316177 5.198978 37 H 9.084503 8.445266 9.244985 5.701569 6.801164 38 H 11.008107 9.197425 10.888855 7.080183 8.937885 39 H 9.483517 7.405380 9.496201 5.052362 8.091738 40 H 7.155489 6.468826 7.561512 2.809124 5.629091 41 H 3.371487 5.128934 4.060116 3.180575 4.515074 42 H 3.388359 7.822319 4.617702 6.935595 6.025898 43 H 2.133850 7.911366 3.967263 6.558013 4.529552 44 H 2.788528 5.163078 2.713080 3.618785 2.592107 45 H 4.095024 4.590955 3.806555 2.511060 3.091586 46 H 4.293515 7.293235 6.157315 2.655529 3.062373 47 H 4.447101 8.529566 6.765454 3.931332 2.517694 48 H 3.119446 7.773440 5.643899 3.749559 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309666 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289443 4.958237 4.298490 0.000000 40 H 4.747393 4.295793 4.958643 2.481678 0.000000 41 H 8.267230 8.877214 10.190176 7.484699 5.566195 42 H 11.068918 12.228617 13.944409 11.701706 9.589319 43 H 9.644333 11.083456 13.086453 11.598481 9.273445 44 H 5.964847 7.004216 8.971378 8.267059 6.075253 45 H 4.824991 5.460567 7.270224 6.604293 4.538365 46 H 5.807141 6.867419 8.445323 6.357567 4.010953 47 H 5.388809 6.974149 8.871879 7.525307 5.128685 48 H 6.710656 8.108241 9.922745 8.075991 5.683242 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947211 4.492623 0.000000 45 H 4.550984 7.164390 6.059838 1.779224 0.000000 46 H 3.530344 6.492404 6.135807 4.755697 4.369865 47 H 4.901911 6.921629 6.028563 4.926373 4.844850 48 H 3.519744 5.195815 4.634688 4.446658 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922346627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000018 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1283 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2584 451. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000044 -0.000004419 -0.000002107 2 9 -0.000001184 -0.000001799 -0.000000516 3 9 0.000001936 0.000004332 0.000001536 4 8 0.000000745 0.000001229 0.000000504 5 7 -0.000002975 0.000000916 0.000001468 6 7 -0.000003029 0.000002177 0.000001999 7 7 -0.000003776 0.000002982 0.000002815 8 7 0.000000804 -0.000001281 -0.000001064 9 7 0.000001192 0.000001539 0.000000358 10 6 -0.000003677 0.000003310 0.000002664 11 6 -0.000003521 0.000001873 0.000002069 12 6 -0.000001925 -0.000000353 0.000000367 13 6 -0.000000102 0.000000022 -0.000000004 14 6 0.000000900 -0.000001535 -0.000001026 15 6 0.000002827 -0.000001149 -0.000001457 16 6 0.000000754 -0.000002086 -0.000001208 17 6 -0.000000047 -0.000003752 -0.000001844 18 6 0.000000401 -0.000002309 -0.000001253 19 6 0.000001021 0.000000915 0.000000078 20 6 0.000000572 -0.000001462 -0.000000925 21 6 -0.000000162 -0.000002243 -0.000000971 22 6 -0.000000031 -0.000001480 -0.000000743 23 6 0.000000971 0.000000061 -0.000000200 24 6 0.000001648 0.000000929 -0.000000009 25 6 0.000001492 0.000000145 -0.000000420 26 6 0.000000236 0.000000620 0.000000198 27 6 0.000000978 0.000002240 0.000000830 28 6 0.000001188 0.000002826 0.000000972 29 6 0.000000600 0.000001852 0.000000755 30 6 -0.000000210 0.000000281 0.000000222 31 6 -0.000000346 -0.000000325 -0.000000044 32 1 -0.000004087 0.000004168 0.000003308 33 1 -0.000003506 0.000001345 0.000001662 34 1 0.000000664 0.000000864 0.000000175 35 1 0.000000328 -0.000002444 -0.000001307 36 1 -0.000000284 -0.000004837 -0.000002314 37 1 -0.000000899 -0.000003464 -0.000001411 38 1 -0.000000597 -0.000002098 -0.000000856 39 1 0.000002333 0.000002147 0.000000311 40 1 0.000002053 0.000000765 -0.000000274 41 1 0.000001502 0.000003023 0.000001011 42 1 0.000000733 0.000002360 0.000000931 43 1 -0.000000722 -0.000000506 -0.000000037 44 1 -0.000002605 -0.000001255 0.000000203 45 1 -0.000002169 -0.000000921 0.000000249 46 1 0.000003426 -0.000000202 -0.000001163 47 1 0.000003498 -0.000002238 -0.000002191 48 1 0.000003097 -0.000000761 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004837 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000053 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 27 DE= 0.00D+00 DEPred=-3.07D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00246 0.00289 0.00382 0.00691 Eigenvalues --- 0.00985 0.01091 0.01191 0.01360 0.01630 Eigenvalues --- 0.01677 0.01808 0.01911 0.02098 0.02101 Eigenvalues --- 0.02151 0.02158 0.02188 0.02196 0.02204 Eigenvalues --- 0.02209 0.02214 0.02220 0.02234 0.02235 Eigenvalues --- 0.02247 0.02267 0.02271 0.02307 0.02408 Eigenvalues --- 0.02480 0.02501 0.02943 0.03492 0.04559 Eigenvalues --- 0.04792 0.04993 0.05437 0.05558 0.05626 Eigenvalues --- 0.05677 0.05902 0.06558 0.06867 0.07161 Eigenvalues --- 0.07465 0.08270 0.08603 0.09573 0.12729 Eigenvalues --- 0.15258 0.15567 0.15887 0.15980 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16023 0.16028 0.16235 0.16717 0.17059 Eigenvalues --- 0.18891 0.19858 0.20840 0.22019 0.22260 Eigenvalues --- 0.22780 0.22947 0.23419 0.23584 0.24159 Eigenvalues --- 0.24523 0.24797 0.24858 0.24962 0.25025 Eigenvalues --- 0.25176 0.25235 0.25819 0.26003 0.26649 Eigenvalues --- 0.28691 0.29165 0.29534 0.30591 0.31487 Eigenvalues --- 0.33222 0.33462 0.34351 0.34547 0.34570 Eigenvalues --- 0.34653 0.34715 0.34995 0.35389 0.35481 Eigenvalues --- 0.35492 0.35533 0.35544 0.35595 0.35620 Eigenvalues --- 0.35665 0.35938 0.36163 0.36284 0.36775 Eigenvalues --- 0.38359 0.39603 0.40084 0.42259 0.42525 Eigenvalues --- 0.43071 0.43602 0.45809 0.46037 0.46585 Eigenvalues --- 0.46933 0.46992 0.47180 0.47412 0.47730 Eigenvalues --- 0.48097 0.49491 0.49741 0.50613 0.52428 Eigenvalues --- 0.53005 0.53918 0.54239 0.56312 0.60020 Eigenvalues --- 0.65221 0.68870 1.30067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.41677912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49136 0.50864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.226557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963166 7.935171 6.652509 2 9 0 -2.032122 10.792580 2.892834 3 9 0 2.331529 9.568305 -0.072465 4 8 0 1.107683 8.410886 4.417651 5 7 0 1.139600 11.153861 5.063908 6 7 0 2.169595 10.877916 5.888369 7 7 0 2.735992 12.511848 4.433114 8 7 0 -0.479090 7.355689 6.488460 9 7 0 3.707056 4.240172 12.055735 10 6 0 3.099836 11.716723 5.474172 11 6 0 1.497559 12.123465 4.200604 12 6 0 -0.086618 10.387386 5.130826 13 6 0 -0.046797 9.169961 4.171861 14 6 0 -1.327761 8.298846 4.358225 15 6 0 -1.293959 7.069436 3.440515 16 6 0 -1.458095 7.853050 5.791283 17 6 0 -2.195131 7.250799 8.028178 18 6 0 -0.874519 7.014103 7.766939 19 6 0 2.935993 4.712650 11.333155 20 6 0 0.108775 6.431314 8.698233 21 6 0 -0.140781 6.387428 10.075637 22 6 0 0.780813 5.822367 10.942782 23 6 0 1.975721 5.298450 10.436277 24 6 0 2.241154 5.346123 9.063891 25 6 0 1.310403 5.910248 8.204079 26 6 0 0.049444 9.668487 2.734892 27 6 0 1.164452 9.370395 1.952910 28 6 0 1.249240 9.868023 0.661423 29 6 0 0.262429 10.663481 0.101315 30 6 0 -0.854616 10.967660 0.872857 31 6 0 -0.938851 10.468370 2.161511 32 1 0 4.072612 11.761362 5.942236 33 1 0 0.829896 12.506541 3.440792 34 1 0 1.008736 8.009116 5.298370 35 1 0 -2.196731 8.914571 4.111028 36 1 0 -2.751930 7.043148 8.929629 37 1 0 -1.053426 6.814252 10.477924 38 1 0 0.587609 5.791366 12.009055 39 1 0 3.170265 4.940186 8.680031 40 1 0 1.505435 5.945599 7.138536 41 1 0 1.961428 8.760575 2.358345 42 1 0 0.373062 11.032141 -0.911277 43 1 0 -1.659544 11.585401 0.492331 44 1 0 -0.930271 11.037350 4.891357 45 1 0 -0.179715 10.045052 6.163225 46 1 0 -0.401038 6.477163 3.649877 47 1 0 -2.177316 6.448396 3.604670 48 1 0 -1.274202 7.375595 2.392152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813188 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668266 4.225625 4.795681 0.000000 5 N 5.451267 3.860558 5.506088 2.818258 0.000000 6 N 5.965643 5.160905 6.105149 3.062173 1.347877 7 N 7.638854 5.297477 5.397062 4.412427 2.188721 8 N 2.556041 5.210821 7.472683 2.814168 4.367564 9 N 9.345573 12.642427 13.318194 9.082507 10.162508 10 C 7.242142 5.818448 5.997597 4.001683 2.080302 11 C 6.591792 3.992514 5.048115 3.739299 1.346685 12 C 4.074728 2.992954 5.795909 2.416925 1.447609 13 C 4.022876 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721916 3.834923 5.632897 2.919275 5.023957 16 C 1.735999 4.167895 7.189359 2.963320 4.262915 17 C 1.717763 6.240396 9.564617 5.028945 5.928003 18 C 2.540231 6.274857 8.846408 4.134956 5.338600 19 C 8.191042 11.527651 12.410919 8.052569 9.166225 20 C 3.985398 7.570121 9.576350 4.820778 6.047592 21 C 4.698849 8.635693 10.918529 6.137252 7.033896 22 C 6.073530 9.870019 11.737650 7.027419 7.944477 23 C 6.757352 10.156367 11.348652 6.831150 7.990449 24 C 6.293083 9.273981 10.065187 5.680236 7.137444 25 C 4.977056 7.951036 9.106331 4.542172 6.114354 26 C 5.237167 2.370959 3.619282 2.352255 2.969695 27 C 6.417424 3.622727 2.345928 2.645530 3.586040 28 C 7.574523 4.074474 1.341556 4.031443 4.587731 29 C 7.795273 3.615827 2.347506 4.941598 5.063322 30 C 6.859033 2.344670 3.606016 4.790957 4.645048 31 C 5.539315 1.354691 4.061545 3.675827 3.635075 32 H 8.040299 6.892400 6.634568 4.726611 3.121391 33 H 6.752768 3.380690 4.819865 4.219693 2.135455 34 H 4.197043 4.772954 5.746888 0.973076 3.156187 35 H 2.829447 2.244552 6.199526 3.356616 4.129589 36 H 2.454710 7.142776 10.642164 6.093050 6.854616 37 H 4.420110 8.620820 11.417243 6.629219 7.276891 38 H 6.774695 10.722901 12.777701 8.047470 8.791821 39 H 7.120377 9.736889 9.936254 5.870937 7.470590 40 H 4.915589 7.350750 8.112026 3.693111 5.618177 41 H 6.585801 4.512556 2.588095 2.256525 3.704496 42 H 8.827938 4.507056 2.584959 5.983988 6.025382 43 H 7.278145 2.555346 4.507364 5.757014 5.377801 44 H 4.105829 2.295231 6.118575 3.357970 2.080315 45 H 3.526840 3.832188 6.739247 2.715680 2.044149 46 H 4.207860 4.675080 5.556790 2.570020 5.122944 47 H 3.481003 4.404512 6.601882 3.911972 5.939083 48 H 4.616964 3.535662 4.887086 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447665 6.414607 0.000000 9 N 9.190203 11.290170 7.630518 0.000000 10 C 1.319282 1.359562 5.732025 9.979204 0.000000 11 C 2.202630 1.318566 5.645628 11.345980 2.086793 12 C 2.430018 3.601009 3.344905 10.006726 3.469656 13 C 3.282667 4.356647 2.974070 10.027447 4.252448 14 C 4.606999 5.853980 2.479454 10.053550 5.703581 15 C 5.700238 6.844385 3.167953 10.355525 6.711071 16 C 4.724339 6.414000 1.300721 8.886790 5.983583 17 C 6.065113 8.057239 2.307928 7.753767 7.382690 18 C 5.265425 7.373966 1.381142 6.861435 6.570153 19 C 8.260966 10.415280 6.489955 1.157538 9.132993 20 C 5.649299 7.878223 2.466404 5.387165 6.875796 21 C 6.560147 8.810358 3.730928 4.830873 7.750901 22 C 7.282471 9.536648 4.876414 3.507834 8.368214 23 C 7.200798 9.415364 5.083659 2.596174 8.190259 24 C 6.378855 8.546144 4.250992 3.510431 7.362606 25 C 5.547833 7.735219 2.869658 4.834082 6.661053 26 C 3.987753 4.264528 4.440456 11.389593 4.582992 27 C 4.332525 4.299986 5.227953 11.612541 4.652983 28 C 5.402584 4.840031 6.576725 12.943876 5.477678 29 C 6.096988 5.319723 7.230972 14.001161 6.166667 30 C 5.857411 5.287004 6.687477 13.824785 6.113173 31 C 4.870282 4.779169 5.350014 12.580563 5.370578 32 H 2.098774 2.151100 6.358169 9.699320 1.080449 33 H 3.230766 2.148938 6.126419 12.281211 3.148186 34 H 3.150509 4.899661 2.014177 8.194379 4.260277 35 H 5.106709 6.113584 3.321534 10.946373 6.145230 36 H 6.940901 8.957824 3.350043 7.703747 8.247766 37 H 6.925694 9.130280 4.066797 5.637160 8.143792 38 H 8.114090 10.352551 5.836259 3.484154 9.172014 39 H 6.637120 8.692236 4.894429 3.489060 7.496929 40 H 5.131450 7.207580 2.519780 5.651058 6.214346 41 H 4.121594 4.356221 4.998769 10.840693 4.443327 42 H 7.034664 6.027892 8.306538 15.012986 6.976955 43 H 6.654327 5.975685 7.432193 14.712752 6.891130 44 H 3.260156 3.978142 4.038431 10.910304 4.128315 45 H 2.507681 4.192817 2.725450 9.139217 3.744961 46 H 5.566473 6.846301 2.972449 9.619720 6.560271 47 H 6.612985 7.848081 3.467477 10.531979 7.687564 48 H 6.029057 6.828490 4.172809 11.314974 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333024 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823532 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956351 2.519632 1.506445 2.483365 17 C 7.213124 4.762211 4.813492 3.913986 4.678853 18 C 6.667165 4.353036 4.272872 3.670875 4.347061 19 C 10.385690 8.933515 8.946999 8.926928 9.259628 20 C 7.386337 5.330579 5.292677 4.938317 5.478910 21 C 8.372712 6.360327 6.527320 6.144204 6.769033 22 C 9.256054 7.441147 7.598467 7.344074 7.883139 23 C 9.257056 7.635334 7.636890 7.540430 7.922619 24 C 8.374775 6.804547 6.617282 6.602956 6.862157 25 C 7.393708 5.607256 5.359712 5.239839 5.551393 26 C 3.205038 2.505160 1.524030 2.531367 3.009601 27 C 3.569662 3.563509 2.535950 3.625588 3.681190 28 C 4.204104 4.693594 3.806596 4.771750 4.692899 29 C 4.523414 5.049162 4.346903 5.122644 5.146820 30 C 4.235861 4.365413 3.842879 4.415226 4.688500 31 C 3.582365 3.090258 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178718 6.607734 7.554659 33 H 1.081590 2.861299 3.526446 4.816832 5.837197 34 H 4.286247 2.623746 1.931511 2.535160 3.104356 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138271 5.720028 5.871749 4.950027 5.679502 37 H 8.608137 6.503343 6.806549 6.303174 7.046142 38 H 10.094325 8.299881 8.557978 8.275947 8.865306 39 H 8.629178 7.271598 6.968794 7.084550 7.205244 40 H 6.840873 5.127866 4.648344 4.614640 4.772314 41 H 3.862399 3.811517 2.736678 3.877046 3.824734 42 H 5.346663 6.093769 5.429759 6.175059 6.117195 43 H 4.899806 5.042318 4.687669 5.084944 5.405495 44 H 2.747935 1.091580 2.187543 2.818090 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982366 4.193079 2.765703 2.163124 1.091755 47 H 6.787213 4.713365 3.502533 2.171118 1.092226 48 H 5.787524 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721930 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237163 5.763762 10.335502 6.785590 27 C 4.890112 7.258676 6.596397 10.621767 7.433171 28 C 6.140460 8.542988 7.946293 11.971169 8.814871 29 C 6.575292 8.973358 8.565769 12.989017 9.583415 30 C 5.852853 8.173778 7.947287 12.763686 9.096321 31 C 4.503860 6.807994 6.584598 11.500512 7.753972 32 H 6.773952 7.998809 7.095077 8.946410 7.191449 33 H 5.693390 7.603797 7.196350 11.290252 8.066541 34 H 2.520432 4.276875 3.260450 7.141403 3.854667 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023581 2.683425 4.600161 2.149240 41 H 4.929686 7.190509 6.351823 9.893568 7.003711 42 H 7.640946 10.040320 9.644300 14.015373 10.657398 43 H 6.484590 8.710029 8.627453 13.633676 9.850298 44 H 3.350855 5.077153 4.945563 9.820722 6.065268 45 H 2.564658 3.917627 3.498757 8.054211 4.423640 46 H 2.756094 4.794456 4.178838 8.560493 5.074239 47 H 2.696592 4.495730 4.397930 9.428055 5.583089 48 H 3.437422 5.712134 5.401736 10.235162 6.524641 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042889 9.093789 9.061958 7.971364 6.754731 27 C 8.751024 9.672305 9.444914 8.241366 7.146401 28 C 10.132825 11.058621 10.814645 9.593381 8.518180 29 C 10.859757 11.884549 11.769892 10.607423 9.452315 30 C 10.304331 11.425937 11.472129 10.405696 9.165781 31 C 8.940045 10.082327 10.183052 9.164753 7.896091 32 H 7.982284 8.432857 8.146324 7.365749 6.854289 33 H 9.077827 10.047908 10.109713 9.213169 8.150514 34 H 5.174316 6.057492 5.889045 4.773839 3.597137 35 H 6.796319 8.068479 8.396098 7.547152 6.170820 36 H 2.925988 4.245393 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343124 9.149835 8.788601 7.530012 6.536116 42 H 11.939417 12.954795 12.814472 11.632908 10.497719 43 H 11.007512 12.181125 12.313527 11.296711 10.024919 44 H 7.008697 8.169675 8.492696 7.736797 6.502455 45 H 5.355997 6.449639 6.740556 6.029461 4.845838 46 H 6.431654 7.417007 7.286533 6.129599 4.898079 47 H 6.784144 7.936644 8.077187 7.109218 5.797271 48 H 7.829244 8.930222 8.921013 7.809519 6.527321 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554553 5.485330 6.280379 7.059688 7.113800 33 H 3.026871 3.487282 3.855194 3.856293 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062289 36 H 7.287994 8.332390 9.610021 10.006612 9.160412 37 H 8.325714 9.172171 10.535250 11.145495 10.466500 38 H 10.066369 10.689633 12.075829 12.870024 12.364826 39 H 8.212249 8.300856 9.605832 10.714756 10.652797 40 H 5.947427 6.223843 7.576546 8.563058 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019816 45 H 3.456556 4.470872 5.687098 6.109394 5.412457 46 H 3.350326 3.701520 4.811674 5.527906 5.299258 47 H 4.010482 4.736434 5.665496 5.999400 5.443903 48 H 2.669619 3.181068 3.946566 4.291779 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409406 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886845 4.869232 0.000000 35 H 2.792342 7.124761 4.744675 3.536191 0.000000 36 H 7.799155 8.818188 8.532612 5.316177 5.198979 37 H 9.084516 8.445273 9.245014 5.701578 6.801166 38 H 11.008114 9.197412 10.888867 7.080187 8.937885 39 H 9.483500 7.405282 9.496141 5.052343 8.091735 40 H 7.155472 6.468743 7.561457 2.809097 5.629088 41 H 3.371487 5.128947 4.060088 3.180576 4.515075 42 H 3.388359 7.822344 4.617689 6.935595 6.025901 43 H 2.133850 7.911386 3.967270 6.558013 4.529555 44 H 2.788526 5.163078 2.713089 3.618785 2.592109 45 H 4.095022 4.590952 3.806558 2.511060 3.091579 46 H 4.293508 7.293231 6.157298 2.655536 3.062373 47 H 4.447100 8.529562 6.765449 3.931335 2.517696 48 H 3.119441 7.773447 5.643889 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877223 10.190181 7.484676 5.566170 42 H 11.068923 12.228629 13.944415 11.701686 9.589300 43 H 9.644343 11.083470 13.086461 11.598464 9.273429 44 H 5.964874 7.004245 8.971395 8.267034 6.075228 45 H 4.825008 5.460592 7.270238 6.604266 4.538334 46 H 5.807134 6.867421 8.445330 6.357590 4.010978 47 H 5.388793 6.974138 8.871876 7.525331 5.128711 48 H 6.710648 8.108240 9.922748 8.076009 5.683259 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530336 6.492394 6.135799 4.755698 4.369866 47 H 4.901909 6.921627 6.028562 4.926376 4.844847 48 H 3.519747 5.195811 4.634681 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925176272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000004 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3121 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2216 1142. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000033 -0.000004266 -0.000002118 2 9 -0.000001145 -0.000001834 -0.000000541 3 9 0.000001959 0.000004335 0.000001520 4 8 0.000000736 0.000001237 0.000000403 5 7 -0.000002818 0.000001207 0.000001289 6 7 -0.000002933 0.000001895 0.000001970 7 7 -0.000004214 0.000003187 0.000002782 8 7 0.000000763 -0.000001359 -0.000000875 9 7 0.000001201 0.000001512 0.000000381 10 6 -0.000003698 0.000003185 0.000002764 11 6 -0.000003441 0.000001830 0.000001977 12 6 -0.000002016 -0.000000439 0.000000434 13 6 -0.000000042 0.000000052 0.000000062 14 6 0.000000928 -0.000001545 -0.000001024 15 6 0.000002854 -0.000001161 -0.000001466 16 6 0.000000543 -0.000002148 -0.000001281 17 6 0.000000043 -0.000003835 -0.000001909 18 6 0.000000435 -0.000002283 -0.000001204 19 6 0.000001091 0.000000888 0.000000132 20 6 0.000000574 -0.000001432 -0.000000916 21 6 -0.000000153 -0.000002226 -0.000001082 22 6 -0.000000013 -0.000001450 -0.000000725 23 6 0.000000889 0.000000105 -0.000000245 24 6 0.000001603 0.000000913 -0.000000093 25 6 0.000001463 0.000000139 -0.000000362 26 6 0.000000222 0.000000659 0.000000239 27 6 0.000001059 0.000002233 0.000000771 28 6 0.000001175 0.000002805 0.000001029 29 6 0.000000582 0.000001865 0.000000721 30 6 -0.000000205 0.000000276 0.000000215 31 6 -0.000000410 -0.000000258 -0.000000010 32 1 -0.000004018 0.000004176 0.000003336 33 1 -0.000003429 0.000001292 0.000001781 34 1 0.000000677 0.000000868 0.000000189 35 1 0.000000319 -0.000002450 -0.000001313 36 1 -0.000000271 -0.000004848 -0.000002307 37 1 -0.000000881 -0.000003430 -0.000001408 38 1 -0.000000570 -0.000002078 -0.000000840 39 1 0.000002320 0.000002111 0.000000326 40 1 0.000002033 0.000000737 -0.000000265 41 1 0.000001500 0.000003026 0.000001021 42 1 0.000000736 0.000002358 0.000000938 43 1 -0.000000714 -0.000000520 -0.000000029 44 1 -0.000002579 -0.000001257 0.000000175 45 1 -0.000002179 -0.000000857 0.000000267 46 1 0.000003421 -0.000000200 -0.000001170 47 1 0.000003471 -0.000002249 -0.000002193 48 1 0.000003100 -0.000000763 -0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004848 RMS 0.000001835 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 0.000000029 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 28 DE= -5.00D-11 DEPred=-2.23D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00278 0.00324 0.00393 0.00698 Eigenvalues --- 0.00993 0.01103 0.01164 0.01307 0.01635 Eigenvalues --- 0.01677 0.01807 0.01910 0.02098 0.02101 Eigenvalues --- 0.02151 0.02159 0.02188 0.02194 0.02202 Eigenvalues --- 0.02210 0.02214 0.02223 0.02234 0.02237 Eigenvalues --- 0.02246 0.02267 0.02271 0.02307 0.02406 Eigenvalues --- 0.02482 0.02498 0.02954 0.03500 0.04583 Eigenvalues --- 0.04788 0.04993 0.05392 0.05566 0.05587 Eigenvalues --- 0.05669 0.05896 0.06550 0.06804 0.07065 Eigenvalues --- 0.07357 0.08271 0.08546 0.09504 0.12674 Eigenvalues --- 0.15156 0.15584 0.15816 0.15979 0.15997 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16013 0.16027 0.16227 0.16752 0.17100 Eigenvalues --- 0.18897 0.19493 0.20781 0.22018 0.22243 Eigenvalues --- 0.22824 0.22926 0.23345 0.23575 0.24138 Eigenvalues --- 0.24525 0.24775 0.24822 0.24958 0.25027 Eigenvalues --- 0.25129 0.25225 0.25815 0.25994 0.26596 Eigenvalues --- 0.28523 0.29159 0.29531 0.30569 0.31418 Eigenvalues --- 0.33153 0.33326 0.34503 0.34562 0.34570 Eigenvalues --- 0.34657 0.34709 0.34981 0.35380 0.35482 Eigenvalues --- 0.35490 0.35524 0.35543 0.35592 0.35629 Eigenvalues --- 0.35666 0.35892 0.36150 0.36291 0.36778 Eigenvalues --- 0.38443 0.39554 0.40084 0.42286 0.42522 Eigenvalues --- 0.43052 0.43519 0.45809 0.46078 0.46589 Eigenvalues --- 0.46839 0.46941 0.47084 0.47444 0.47725 Eigenvalues --- 0.48089 0.49217 0.49673 0.50593 0.52544 Eigenvalues --- 0.53033 0.53922 0.54136 0.56204 0.60025 Eigenvalues --- 0.65175 0.68181 1.29949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.69019310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55019451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 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2.09316 A59 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 0.00000 0.00000 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-0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.865620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963149 7.935215 6.652522 2 9 0 -2.032126 10.792564 2.892826 3 9 0 2.331543 9.568316 -0.072459 4 8 0 1.107692 8.410896 4.417656 5 7 0 1.139585 11.153877 5.063903 6 7 0 2.169587 10.877940 5.888359 7 7 0 2.735957 12.511888 4.433110 8 7 0 -0.479087 7.355679 6.488459 9 7 0 3.707036 4.240116 12.055725 10 6 0 3.099816 11.716762 5.474162 11 6 0 1.497528 12.123491 4.200603 12 6 0 -0.086625 10.387389 5.130823 13 6 0 -0.046792 9.169962 4.171861 14 6 0 -1.327751 8.298839 4.358224 15 6 0 -1.293934 7.069422 3.440523 16 6 0 -1.458088 7.853053 5.791285 17 6 0 -2.195117 7.250841 8.028192 18 6 0 -0.874512 7.014114 7.766944 19 6 0 2.935978 4.712606 11.333148 20 6 0 0.108777 6.431311 8.698235 21 6 0 -0.140764 6.387452 10.075643 22 6 0 0.780825 5.822378 10.942785 23 6 0 1.975712 5.298421 10.436273 24 6 0 2.241130 5.346067 9.063884 25 6 0 1.310385 5.910205 8.204074 26 6 0 0.049449 9.668486 2.734892 27 6 0 1.164461 9.370401 1.952913 28 6 0 1.249249 9.868027 0.661425 29 6 0 0.262433 10.663476 0.101313 30 6 0 -0.854617 10.967647 0.872852 31 6 0 -0.938851 10.468360 2.161506 32 1 0 4.072593 11.761411 5.942222 33 1 0 0.829857 12.506562 3.440795 34 1 0 1.008743 8.009121 5.298373 35 1 0 -2.196725 8.914554 4.111018 36 1 0 -2.751912 7.043210 8.929649 37 1 0 -1.053393 6.814308 10.477935 38 1 0 0.587633 5.791398 12.009060 39 1 0 3.170225 4.940098 8.680018 40 1 0 1.505404 5.945536 7.138529 41 1 0 1.961442 8.760589 2.358352 42 1 0 0.373066 11.032134 -0.911279 43 1 0 -1.659548 11.585381 0.492322 44 1 0 -0.930284 11.037343 4.891354 45 1 0 -0.179718 10.045056 6.163223 46 1 0 -0.401012 6.477155 3.649897 47 1 0 -2.177290 6.448379 3.604675 48 1 0 -1.274169 7.375574 2.392159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813165 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668259 4.225624 4.795682 0.000000 5 N 5.451231 3.860553 5.506085 2.818261 0.000000 6 N 5.965615 5.160901 6.105136 3.062172 1.347877 7 N 7.638818 5.297468 5.397065 4.412439 2.188721 8 N 2.556041 5.210824 7.472686 2.814174 4.367581 9 N 9.345573 12.642439 13.318203 9.082516 10.162553 10 C 7.242111 5.818441 5.997588 4.001688 2.080302 11 C 6.591753 3.992506 5.048124 3.739311 1.346685 12 C 4.074692 2.992954 5.795909 2.416924 1.447609 13 C 4.022862 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976945 5.884977 2.438744 3.838876 15 C 3.721937 3.834929 5.632902 2.919271 5.023957 16 C 1.735999 4.167890 7.189361 2.963320 4.262912 17 C 1.717763 6.240381 9.564616 5.028941 5.927979 18 C 2.540230 6.274853 8.846410 4.134956 5.338601 19 C 8.191042 11.527661 12.410927 8.052578 9.166266 20 C 3.985398 7.570123 9.576354 4.820782 6.047608 21 C 4.698850 8.635689 10.918524 6.137246 7.033892 22 C 6.073531 9.870019 11.737647 7.027416 7.944485 23 C 6.757352 10.156376 11.348659 6.831157 7.990484 24 C 6.293082 9.273996 10.065203 5.680255 7.137500 25 C 4.977055 7.951048 9.106346 4.542192 6.114405 26 C 5.237156 2.370959 3.619282 2.352255 2.969692 27 C 6.417418 3.622727 2.345928 2.645530 3.586037 28 C 7.574517 4.074474 1.341556 4.031444 4.587728 29 C 7.795263 3.615827 2.347506 4.941599 5.063318 30 C 6.859019 2.344670 3.606016 4.790957 4.645044 31 C 5.539299 1.354691 4.061545 3.675828 3.635070 32 H 8.040272 6.892393 6.634554 4.726616 3.121391 33 H 6.752725 3.380681 4.819886 4.219707 2.135455 34 H 4.197036 4.772954 5.746888 0.973076 3.156198 35 H 2.829444 2.244550 6.199523 3.356615 4.129590 36 H 2.454710 7.142758 10.642163 6.093045 6.854584 37 H 4.420111 8.620807 11.417230 6.629205 7.276864 38 H 6.774696 10.722898 12.777693 8.047463 8.791817 39 H 7.120376 9.736910 9.936279 5.870964 7.470666 40 H 4.915587 7.350768 8.112051 3.693145 5.618248 41 H 6.585798 4.512556 2.588095 2.256526 3.704495 42 H 8.827929 4.507056 2.584959 5.983988 6.025378 43 H 7.278128 2.555346 4.507364 5.757015 5.377796 44 H 4.105783 2.295231 6.118577 3.357970 2.080315 45 H 3.526802 3.832191 6.739246 2.715678 2.044150 46 H 4.207879 4.675087 5.556803 2.570018 5.122946 47 H 3.481038 4.404514 6.601885 3.911971 5.939083 48 H 4.616985 3.535673 4.887086 3.293599 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447687 6.414628 0.000000 9 N 9.190260 11.290238 7.630518 0.000000 10 C 1.319282 1.359562 5.732049 9.979275 0.000000 11 C 2.202630 1.318566 5.645646 11.346033 2.086793 12 C 2.430019 3.601009 3.344916 10.006752 3.469656 13 C 3.282665 4.356651 2.974076 10.027459 4.252448 14 C 4.607000 5.853983 2.479452 10.053548 5.703583 15 C 5.700236 6.844390 3.167938 10.355500 6.711072 16 C 4.724340 6.413999 1.300721 8.886790 5.983585 17 C 6.065095 8.057215 2.307928 7.753767 7.382671 18 C 5.265432 7.373972 1.381142 6.861435 6.570162 19 C 8.261019 10.415341 6.489955 1.157538 9.133058 20 C 5.649323 7.878247 2.466404 5.387165 6.875823 21 C 6.560149 8.810359 3.730927 4.830874 7.750905 22 C 7.282486 9.536664 4.876413 3.507834 8.368233 23 C 7.200844 9.415415 5.083658 2.596174 8.190315 24 C 6.378927 8.546222 4.250992 3.510431 7.362689 25 C 5.547897 7.735286 2.869658 4.834082 6.661125 26 C 3.987746 4.264528 4.440461 11.389604 4.582987 27 C 4.332515 4.299990 5.227957 11.612550 4.652977 28 C 5.402572 4.840032 6.576729 12.943886 5.477669 29 C 6.096977 5.319719 7.230975 14.001172 6.166657 30 C 5.857403 5.286997 6.687480 13.824797 6.113163 31 C 4.870275 4.779164 5.350018 12.580575 5.370570 32 H 2.098774 2.151100 6.358195 9.699404 1.080449 33 H 3.230766 2.148938 6.126433 12.281258 3.148186 34 H 3.150519 4.899680 2.014182 8.194388 4.260292 35 H 5.106711 6.113583 3.321536 10.946376 6.145231 36 H 6.940876 8.957791 3.350043 7.703746 8.247739 37 H 6.925671 9.130252 4.066796 5.637160 8.143767 38 H 8.114092 10.352551 5.836258 3.484154 9.172017 39 H 6.637215 8.692343 4.894430 3.489060 7.497043 40 H 5.131538 7.207671 2.519781 5.651058 6.214444 41 H 4.121584 4.356230 4.998773 10.840702 4.443324 42 H 7.034653 6.027887 8.306540 15.012997 6.976943 43 H 6.654319 5.975675 7.432195 14.712764 6.891120 44 H 3.260158 3.978139 4.038438 10.910328 4.128314 45 H 2.507684 4.192816 2.725463 9.139243 3.744962 46 H 5.566471 6.846313 2.972429 9.619685 6.560275 47 H 6.612984 7.848085 3.467463 10.531950 7.687566 48 H 6.029050 6.828493 4.172796 11.314947 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757627 2.549381 1.560270 0.000000 15 C 5.823538 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956345 2.519630 1.506444 2.483366 17 C 7.213098 4.762186 4.813483 3.913986 4.678863 18 C 6.667166 4.353032 4.272871 3.670874 4.347056 19 C 10.385738 8.933539 8.947009 8.926926 9.259604 20 C 7.386354 5.330587 5.292681 4.938316 5.478898 21 C 8.372708 6.360320 6.527315 6.144202 6.769025 22 C 9.256063 7.441148 7.598466 7.344072 7.883126 23 C 9.257096 7.635353 7.636898 7.540428 7.922598 24 C 8.374838 6.804582 6.617299 6.602955 6.862130 25 C 7.393763 5.607288 5.359729 5.239838 5.551368 26 C 3.205041 2.505160 1.524030 2.531367 3.009605 27 C 3.569670 3.563509 2.535950 3.625588 3.681194 28 C 4.204110 4.693593 3.806596 4.771751 4.692904 29 C 4.523415 5.049162 4.346903 5.122645 5.146826 30 C 4.235858 4.365414 3.842878 4.415226 4.688506 31 C 3.582362 3.090258 2.554042 3.111854 3.648937 32 H 3.129744 4.454817 5.178718 6.607736 7.554659 33 H 1.081590 2.861299 3.526453 4.816833 5.837206 34 H 4.286263 2.623750 1.931511 2.535157 3.104345 35 H 4.894160 2.767990 2.165905 1.093312 2.160812 36 H 8.138236 5.719997 5.871738 4.950027 5.679516 37 H 8.608108 6.503318 6.806535 6.303171 7.046141 38 H 10.094321 8.299874 8.557972 8.275944 8.865296 39 H 8.629265 7.271646 6.968819 7.084549 7.205210 40 H 6.840950 5.127913 4.648371 4.614640 4.772281 41 H 3.862411 3.811516 2.736678 3.877047 3.824736 42 H 5.346664 6.093769 5.429759 6.175059 6.117202 43 H 4.899800 5.042318 4.687668 5.084943 5.405501 44 H 2.747931 1.091580 2.187542 2.818087 4.240466 45 H 3.314351 1.091654 2.179216 2.761391 4.184372 46 H 5.982377 4.193079 2.765706 2.163124 1.091755 47 H 6.787217 4.713365 3.502533 2.171118 1.092226 48 H 5.787529 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937723 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486658 3.723963 1.399860 26 C 3.861347 6.237156 5.763762 10.335512 6.785593 27 C 4.890113 7.258672 6.596398 10.621776 7.433175 28 C 6.140460 8.542984 7.946294 11.971177 8.814874 29 C 6.575290 8.973352 8.565769 12.989027 9.583418 30 C 5.852850 8.173768 7.947285 12.763696 9.096323 31 C 4.503857 6.807984 6.584595 11.500523 7.753974 32 H 6.773955 7.998794 7.095089 8.946487 7.191482 33 H 5.693385 7.603767 7.196348 11.290293 8.066554 34 H 2.520431 4.276870 3.260450 7.141411 3.854670 35 H 2.120298 4.255843 4.327322 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737760 2.724223 4.589512 2.159782 38 H 6.862662 5.071586 4.650640 2.671212 3.405930 39 H 6.184769 5.878036 4.636286 2.673148 3.405366 40 H 3.773059 4.023578 2.683424 4.600162 2.149239 41 H 4.929689 7.190508 6.351825 9.893576 7.003715 42 H 7.640945 10.040314 9.644299 14.015383 10.657400 43 H 6.484586 8.710018 8.627450 13.633686 9.850300 44 H 3.350844 5.077121 4.945554 9.820743 6.065272 45 H 2.564653 3.917599 3.498753 8.054235 4.423648 46 H 2.756092 4.794463 4.178828 8.560460 5.074219 47 H 2.696595 4.495750 4.397928 9.428028 5.583077 48 H 3.437422 5.712143 5.401731 10.235137 6.524628 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042885 9.093787 9.061966 7.971381 6.754746 27 C 8.751019 9.672303 9.444922 8.241382 7.146417 28 C 10.132820 11.058619 10.814652 9.593397 8.518195 29 C 10.859752 11.884548 11.769900 10.607439 9.452329 30 C 10.304327 11.425936 11.472137 10.405711 9.165794 31 C 8.940040 10.082326 10.183060 9.164769 7.896105 32 H 7.982292 8.432881 8.146389 7.365845 6.854370 33 H 9.077820 10.047914 10.109747 9.213224 8.150562 34 H 5.174310 6.057489 5.889053 4.773857 3.597157 35 H 6.796321 8.068481 8.396100 7.547154 6.170822 36 H 2.925990 4.245395 5.259718 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343119 9.149832 8.788608 7.530030 6.536133 42 H 11.939412 12.954793 12.814480 11.632923 10.497733 43 H 11.007507 12.181125 12.313535 11.296725 10.024931 44 H 7.008687 8.169674 8.492713 7.736828 6.502481 45 H 5.355989 6.449640 6.740577 6.029497 4.845872 46 H 6.431639 7.416986 7.286503 6.129562 4.898045 47 H 6.784142 7.936635 8.077163 7.109183 5.797239 48 H 7.829235 8.930209 8.920990 7.809491 6.527296 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554547 5.485321 6.280366 7.059674 7.113788 33 H 3.026881 3.487300 3.855212 3.856304 3.435119 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739969 4.020297 4.968253 5.018358 4.062286 36 H 7.287985 8.332386 9.610016 10.006604 9.160400 37 H 8.325701 9.172158 10.535237 11.145482 10.466488 38 H 10.066363 10.689626 12.075822 12.870018 12.364821 39 H 8.212273 8.300881 9.605856 10.714780 10.652819 40 H 5.947452 6.223870 7.576571 8.563080 8.369588 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950438 4.019819 45 H 3.456556 4.470871 5.687097 6.109394 5.412458 46 H 3.350335 3.701531 4.811688 5.527919 5.299270 47 H 4.010483 4.736437 5.665499 5.999403 5.443906 48 H 2.669621 3.181068 3.946568 4.291785 3.922666 31 32 33 34 35 31 C 0.000000 32 H 6.409397 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436318 4.886860 4.869248 0.000000 35 H 2.792339 7.124763 4.744672 3.536191 0.000000 36 H 7.799142 8.818164 8.532573 5.316172 5.198978 37 H 9.084504 8.445250 9.244983 5.701565 6.801167 38 H 11.008109 9.197420 10.888860 7.080181 8.937887 39 H 9.483522 7.405411 9.496218 5.052369 8.091738 40 H 7.155493 6.468849 7.561525 2.809133 5.629090 41 H 3.371488 5.128940 4.060109 3.180576 4.515074 42 H 3.388359 7.822329 4.617700 6.935595 6.025897 43 H 2.133850 7.911374 3.967267 6.558013 4.529551 44 H 2.788527 5.163078 2.713083 3.618787 2.592109 45 H 4.095023 4.590954 3.806556 2.511063 3.091585 46 H 4.293518 7.293234 6.157313 2.655523 3.062374 47 H 4.447102 8.529565 6.765454 3.931327 2.517694 48 H 3.119449 7.773441 5.643899 3.749554 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309665 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289444 4.958237 4.298490 0.000000 40 H 4.747394 4.295793 4.958643 2.481678 0.000000 41 H 8.267228 8.877210 10.190173 7.484703 5.566200 42 H 11.068915 12.228616 13.944409 11.701709 9.589321 43 H 9.644329 11.083457 13.086456 11.598486 9.273448 44 H 5.964836 7.004218 8.971386 8.267077 6.075268 45 H 4.824974 5.460566 7.270230 6.604315 4.538383 46 H 5.807145 6.867414 8.445312 6.357547 4.010934 47 H 5.388819 6.974148 8.871872 7.525287 5.128666 48 H 6.710662 8.108239 9.922738 8.075975 5.683227 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492622 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530347 6.492408 6.135810 4.755698 4.369862 47 H 4.901911 6.921631 6.028564 4.926374 4.844848 48 H 3.519743 5.195817 4.634692 4.446660 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367029 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922157863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000018 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000169 -0.000004324 -0.000002078 2 9 -0.000001189 -0.000001790 -0.000000517 3 9 0.000001944 0.000004311 0.000001520 4 8 0.000000737 0.000001276 0.000000428 5 7 -0.000002823 0.000000925 0.000001658 6 7 -0.000003131 0.000002182 0.000001782 7 7 -0.000003698 0.000003146 0.000002828 8 7 0.000000736 -0.000001147 -0.000000819 9 7 0.000001185 0.000001602 0.000000350 10 6 -0.000003763 0.000003170 0.000002747 11 6 -0.000003613 0.000001675 0.000002019 12 6 -0.000001875 -0.000000221 0.000000455 13 6 -0.000000047 -0.000000004 -0.000000043 14 6 0.000000898 -0.000001465 -0.000001086 15 6 0.000002834 -0.000001151 -0.000001454 16 6 0.000000843 -0.000002373 -0.000001155 17 6 -0.000000000 -0.000004020 -0.000001902 18 6 0.000000496 -0.000002160 -0.000001414 19 6 0.000001296 0.000000701 0.000000331 20 6 0.000000549 -0.000001457 -0.000000871 21 6 -0.000000190 -0.000002262 -0.000001084 22 6 -0.000000253 -0.000001425 -0.000000674 23 6 0.000000857 0.000000149 -0.000000304 24 6 0.000001705 0.000000988 -0.000000251 25 6 0.000001386 0.000000211 -0.000000436 26 6 0.000000263 0.000000639 0.000000260 27 6 0.000000969 0.000002215 0.000000824 28 6 0.000001193 0.000002815 0.000000974 29 6 0.000000604 0.000001860 0.000000750 30 6 -0.000000222 0.000000305 0.000000226 31 6 -0.000000336 -0.000000308 -0.000000061 32 1 -0.000004054 0.000004168 0.000003292 33 1 -0.000003541 0.000001371 0.000001624 34 1 0.000000702 0.000000829 0.000000193 35 1 0.000000303 -0.000002436 -0.000001310 36 1 -0.000000298 -0.000004869 -0.000002322 37 1 -0.000000900 -0.000003509 -0.000001416 38 1 -0.000000588 -0.000002140 -0.000000808 39 1 0.000002396 0.000002173 0.000000333 40 1 0.000002075 0.000000795 -0.000000229 41 1 0.000001496 0.000002998 0.000001007 42 1 0.000000735 0.000002365 0.000000927 43 1 -0.000000708 -0.000000493 -0.000000031 44 1 -0.000002624 -0.000001266 0.000000211 45 1 -0.000002161 -0.000000869 0.000000208 46 1 0.000003417 -0.000000188 -0.000001156 47 1 0.000003477 -0.000002249 -0.000002187 48 1 0.000003085 -0.000000742 -0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004869 RMS 0.000001841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000711 RMS 0.000000135 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 29 DE= 3.50D-11 DEPred=-8.87D-12 R=-3.95D+00 Trust test=-3.95D+00 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00058 0.00265 0.00321 0.00364 0.00686 Eigenvalues --- 0.00964 0.01078 0.01232 0.01475 0.01631 Eigenvalues --- 0.01698 0.01819 0.01918 0.02096 0.02103 Eigenvalues --- 0.02152 0.02159 0.02189 0.02198 0.02205 Eigenvalues --- 0.02211 0.02221 0.02230 0.02234 0.02237 Eigenvalues --- 0.02249 0.02267 0.02271 0.02303 0.02419 Eigenvalues --- 0.02487 0.02506 0.02975 0.03508 0.04508 Eigenvalues --- 0.04744 0.04992 0.05448 0.05562 0.05659 Eigenvalues --- 0.05701 0.05933 0.06560 0.06951 0.07374 Eigenvalues --- 0.07745 0.08266 0.08770 0.09637 0.12755 Eigenvalues --- 0.15166 0.15566 0.15913 0.15976 0.15999 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16026 0.16059 0.16252 0.16632 0.17028 Eigenvalues --- 0.18889 0.20204 0.21215 0.22025 0.22273 Eigenvalues --- 0.22658 0.22939 0.23520 0.23668 0.24194 Eigenvalues --- 0.24542 0.24795 0.24866 0.24967 0.25032 Eigenvalues --- 0.25191 0.25380 0.25919 0.26083 0.26927 Eigenvalues --- 0.28917 0.29181 0.29609 0.30599 0.31747 Eigenvalues --- 0.33273 0.33875 0.34444 0.34565 0.34592 Eigenvalues --- 0.34665 0.34715 0.35010 0.35391 0.35492 Eigenvalues --- 0.35500 0.35526 0.35544 0.35602 0.35639 Eigenvalues --- 0.35689 0.35981 0.36253 0.36364 0.37117 Eigenvalues --- 0.38632 0.39618 0.40374 0.42384 0.42550 Eigenvalues --- 0.43140 0.43741 0.45807 0.46070 0.46614 Eigenvalues --- 0.46948 0.46959 0.47204 0.47566 0.47738 Eigenvalues --- 0.48107 0.49787 0.50083 0.50685 0.52405 Eigenvalues --- 0.53095 0.54004 0.54393 0.56496 0.60152 Eigenvalues --- 0.65236 0.69438 1.30210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.31950631D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16678 0.83322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 -0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 -0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 0.00000 1.95544 A9 2.00816 0.00000 -0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 -0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 -0.00000 0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 0.00000 -0.00000 0.00000 -0.00000 1.85667 A18 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 -0.00000 0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 0.00000 1.93102 A23 1.86515 0.00000 -0.00000 0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 -0.00000 0.00000 1.92140 A25 1.90497 -0.00000 -0.00000 0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89790 0.00000 0.00000 -0.00000 0.00000 1.89791 A38 1.89467 0.00000 -0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 0.00000 -0.00000 0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20443 -0.00000 0.00000 -0.00000 0.00000 2.20443 A48 2.11154 0.00000 -0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 0.00000 -0.00000 0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 0.00000 -0.00000 0.00000 -0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 0.00000 2.09140 A57 2.09057 0.00000 -0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 -0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 0.00000 2.09128 A62 2.10352 0.00000 -0.00000 0.00000 -0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 -0.00000 -0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 -0.00000 0.00000 2.12995 A68 2.04739 -0.00000 -0.00000 0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 -0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 -0.00000 0.00000 -0.00000 2.10142 A72 2.06992 -0.00000 -0.00000 0.00000 -0.00000 2.06992 A73 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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=-6.622424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963164 7.935176 6.652510 2 9 0 -2.032121 10.792579 2.892835 3 9 0 2.331530 9.568307 -0.072465 4 8 0 1.107684 8.410886 4.417651 5 7 0 1.139599 11.153863 5.063907 6 7 0 2.169597 10.877918 5.888364 7 7 0 2.735986 12.511856 4.433113 8 7 0 -0.479089 7.355687 6.488460 9 7 0 3.707052 4.240166 12.055736 10 6 0 3.099835 11.716728 5.474167 11 6 0 1.497554 12.123471 4.200605 12 6 0 -0.086618 10.387385 5.130826 13 6 0 -0.046795 9.169960 4.171861 14 6 0 -1.327759 8.298845 4.358225 15 6 0 -1.293955 7.069434 3.440515 16 6 0 -1.458094 7.853050 5.791283 17 6 0 -2.195130 7.250804 8.028179 18 6 0 -0.874518 7.014104 7.766940 19 6 0 2.935990 4.712645 11.333156 20 6 0 0.108775 6.431313 8.698233 21 6 0 -0.140779 6.387431 10.075638 22 6 0 0.780814 5.822369 10.942783 23 6 0 1.975719 5.298447 10.436278 24 6 0 2.241151 5.346116 9.063892 25 6 0 1.310401 5.910241 8.204079 26 6 0 0.049445 9.668487 2.734892 27 6 0 1.164453 9.370395 1.952909 28 6 0 1.249240 9.868024 0.661422 29 6 0 0.262429 10.663482 0.101315 30 6 0 -0.854616 10.967659 0.872858 31 6 0 -0.938851 10.468369 2.161511 32 1 0 4.072612 11.761369 5.942229 33 1 0 0.829887 12.506547 3.440795 34 1 0 1.008738 8.009116 5.298370 35 1 0 -2.196730 8.914568 4.111026 36 1 0 -2.751928 7.043155 8.929631 37 1 0 -1.053423 6.814260 10.477925 38 1 0 0.587611 5.791371 12.009056 39 1 0 3.170260 4.940174 8.680031 40 1 0 1.505431 5.945590 7.138536 41 1 0 1.961430 8.760576 2.358344 42 1 0 0.373062 11.032142 -0.911277 43 1 0 -1.659544 11.585400 0.492332 44 1 0 -0.930271 11.037347 4.891359 45 1 0 -0.179712 10.045050 6.163225 46 1 0 -0.401034 6.477161 3.649880 47 1 0 -2.177313 6.448394 3.604670 48 1 0 -1.274197 7.375592 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813185 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668266 4.225624 4.795681 0.000000 5 N 5.451263 3.860555 5.506088 2.818259 0.000000 6 N 5.965642 5.160903 6.105145 3.062172 1.347877 7 N 7.638850 5.297473 5.397064 4.412432 2.188721 8 N 2.556041 5.210821 7.472684 2.814169 4.367567 9 N 9.345573 12.642428 13.318198 9.082509 10.162514 10 C 7.242140 5.818445 5.997594 4.001685 2.080302 11 C 6.591787 3.992511 5.048119 3.739303 1.346685 12 C 4.074724 2.992954 5.795909 2.416925 1.447609 13 C 4.022874 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721918 3.834925 5.632898 2.919274 5.023957 16 C 1.735999 4.167894 7.189360 2.963320 4.262915 17 C 1.717763 6.240393 9.564617 5.028945 5.928001 18 C 2.540231 6.274856 8.846409 4.134956 5.338601 19 C 8.191042 11.527651 12.410923 8.052571 9.166231 20 C 3.985398 7.570120 9.576352 4.820780 6.047595 21 C 4.698849 8.635692 10.918529 6.137251 7.033896 22 C 6.073530 9.870018 11.737651 7.027419 7.944478 23 C 6.757352 10.156367 11.348655 6.831152 7.990454 24 C 6.293083 9.273983 10.065191 5.680239 7.137452 25 C 4.977056 7.951037 9.106335 4.542176 6.114362 26 C 5.237166 2.370959 3.619282 2.352255 2.969694 27 C 6.417423 3.622727 2.345928 2.645530 3.586039 28 C 7.574522 4.074474 1.341556 4.031444 4.587730 29 C 7.795271 3.615827 2.347506 4.941598 5.063320 30 C 6.859031 2.344670 3.606016 4.790957 4.645046 31 C 5.539312 1.354691 4.061545 3.675828 3.635073 32 H 8.040298 6.892396 6.634563 4.726613 3.121391 33 H 6.752761 3.380687 4.819874 4.219698 2.135455 34 H 4.197042 4.772954 5.746888 0.973076 3.156189 35 H 2.829447 2.244551 6.199525 3.356615 4.129589 36 H 2.454710 7.142773 10.642164 6.093050 6.854613 37 H 4.420110 8.620816 11.417242 6.629218 7.276888 38 H 6.774695 10.722899 12.777701 8.047470 8.791821 39 H 7.120377 9.736891 9.936260 5.870941 7.470600 40 H 4.915589 7.350752 8.112031 3.693116 5.618187 41 H 6.585800 4.512556 2.588095 2.256525 3.704496 42 H 8.827936 4.507056 2.584959 5.983988 6.025380 43 H 7.278142 2.555346 4.507364 5.757015 5.377799 44 H 4.105822 2.295231 6.118576 3.357970 2.080315 45 H 3.526836 3.832189 6.739247 2.715679 2.044149 46 H 4.207862 4.675082 5.556792 2.570019 5.122944 47 H 3.481007 4.404513 6.601882 3.911972 5.939083 48 H 4.616967 3.535665 4.887085 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447669 6.414611 0.000000 9 N 9.190211 11.290182 7.630519 0.000000 10 C 1.319282 1.359562 5.732030 9.979216 0.000000 11 C 2.202630 1.318566 5.645632 11.345989 2.086793 12 C 2.430018 3.601009 3.344906 10.006728 3.469656 13 C 3.282666 4.356649 2.974071 10.027449 4.252448 14 C 4.606999 5.853981 2.479453 10.053551 5.703582 15 C 5.700237 6.844387 3.167951 10.355523 6.711071 16 C 4.724340 6.414000 1.300721 8.886790 5.983585 17 C 6.065113 8.057237 2.307928 7.753767 7.382690 18 C 5.265428 7.373969 1.381142 6.861435 6.570157 19 C 8.260974 10.415291 6.489955 1.157538 9.133005 20 C 5.649304 7.878229 2.466404 5.387165 6.875802 21 C 6.560150 8.810360 3.730928 4.830874 7.750905 22 C 7.282475 9.536652 4.876414 3.507834 8.368219 23 C 7.200805 9.415374 5.083659 2.596174 8.190269 24 C 6.378865 8.546157 4.250992 3.510431 7.362619 25 C 5.547843 7.735231 2.869658 4.834082 6.661065 26 C 3.987750 4.264528 4.440457 11.389595 4.582990 27 C 4.332522 4.299988 5.227954 11.612543 4.652981 28 C 5.402580 4.840032 6.576726 12.943879 5.477674 29 C 6.096984 5.319722 7.230973 14.001164 6.166663 30 C 5.857408 5.287001 6.687477 13.824787 6.113169 31 C 4.870279 4.779167 5.350015 12.580565 5.370575 32 H 2.098774 2.151100 6.358175 9.699335 1.080449 33 H 3.230766 2.148938 6.126421 12.281219 3.148186 34 H 3.150510 4.899666 2.014178 8.194381 4.260280 35 H 5.106709 6.113583 3.321534 10.946373 6.145230 36 H 6.940901 8.957821 3.350043 7.703746 8.247766 37 H 6.925694 9.130278 4.066797 5.637160 8.143792 38 H 8.114093 10.352553 5.836259 3.484154 9.172017 39 H 6.637132 8.692254 4.894429 3.489060 7.496947 40 H 5.131462 7.207595 2.519781 5.651058 6.214361 41 H 4.121591 4.356225 4.998770 10.840697 4.443326 42 H 7.034660 6.027890 8.306538 15.012989 6.976950 43 H 6.654323 5.975680 7.432193 14.712754 6.891126 44 H 3.260157 3.978141 4.038430 10.910305 4.128315 45 H 2.507682 4.192817 2.725450 9.139218 3.744962 46 H 5.566473 6.846305 2.972447 9.619716 6.560272 47 H 6.612985 7.848082 3.467476 10.531976 7.687565 48 H 6.029054 6.828491 4.172808 11.314971 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823534 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956350 2.519632 1.506445 2.483365 17 C 7.213121 4.762208 4.813491 3.913986 4.678854 18 C 6.667166 4.353035 4.272872 3.670875 4.347061 19 C 10.385698 8.933517 8.947000 8.926928 9.259625 20 C 7.386340 5.330579 5.292678 4.938317 5.478909 21 C 8.372712 6.360325 6.527319 6.144204 6.769032 22 C 9.256056 7.441146 7.598467 7.344074 7.883137 23 C 9.257062 7.635335 7.636891 7.540430 7.922617 24 C 8.374785 6.804550 6.617284 6.602956 6.862154 25 C 7.393717 5.607260 5.359714 5.239839 5.551391 26 C 3.205039 2.505160 1.524030 2.531367 3.009602 27 C 3.569666 3.563509 2.535950 3.625587 3.681191 28 C 4.204107 4.693594 3.806596 4.771750 4.692899 29 C 4.523414 5.049162 4.346903 5.122644 5.146821 30 C 4.235859 4.365413 3.842878 4.415226 4.688501 31 C 3.582364 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178718 6.607734 7.554658 33 H 1.081590 2.861299 3.526449 4.816832 5.837200 34 H 4.286251 2.623746 1.931511 2.535160 3.104355 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138267 5.720024 5.871748 4.950027 5.679504 37 H 8.608133 6.503338 6.806547 6.303173 7.046142 38 H 10.094325 8.299878 8.557977 8.275947 8.865305 39 H 8.629192 7.271603 6.968797 7.084550 7.205240 40 H 6.840885 5.127871 4.648348 4.614641 4.772310 41 H 3.862404 3.811517 2.736678 3.877046 3.824734 42 H 5.346664 6.093769 5.429759 6.175059 6.117196 43 H 4.899803 5.042317 4.687669 5.084944 5.405496 44 H 2.747934 1.091580 2.187543 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982370 4.193079 2.765704 2.163124 1.091755 47 H 6.787214 4.713365 3.502532 2.171118 1.092226 48 H 5.787525 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237162 5.763762 10.335504 6.785591 27 C 4.890112 7.258675 6.596397 10.621770 7.433172 28 C 6.140460 8.542987 7.946294 11.971171 8.814872 29 C 6.575291 8.973357 8.565769 12.989019 9.583416 30 C 5.852852 8.173776 7.947286 12.763688 9.096321 31 C 4.503860 6.807993 6.584597 11.500514 7.753972 32 H 6.773954 7.998811 7.095082 8.946424 7.191457 33 H 5.693389 7.603792 7.196350 11.290258 8.066543 34 H 2.520432 4.276875 3.260450 7.141405 3.854668 35 H 2.120298 4.255843 4.327322 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817413 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773059 4.023580 2.683425 4.600161 2.149240 41 H 4.929687 7.190510 6.351824 9.893571 7.003712 42 H 7.640946 10.040319 9.644300 14.015376 10.657399 43 H 6.484589 8.710027 8.627452 13.633677 9.850298 44 H 3.350852 5.077147 4.945560 9.820722 6.065267 45 H 2.564657 3.917624 3.498756 8.054212 4.423640 46 H 2.756094 4.794456 4.178837 8.560490 5.074237 47 H 2.696592 4.495733 4.397930 9.428053 5.583088 48 H 3.437422 5.712135 5.401736 10.235160 6.524640 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042889 9.093788 9.061960 7.971367 6.754733 27 C 8.751024 9.672306 9.444917 8.241369 7.146404 28 C 10.132825 11.058622 10.814647 9.593384 8.518184 29 C 10.859756 11.884549 11.769894 10.607426 9.452318 30 C 10.304330 11.425937 11.472130 10.405698 9.165783 31 C 8.940044 10.082326 10.183053 9.164756 7.896093 32 H 7.982290 8.432864 8.146336 7.365765 6.854303 33 H 9.077825 10.047908 10.109718 9.213178 8.150522 34 H 5.174316 6.057492 5.889047 4.773842 3.597141 35 H 6.796319 8.068479 8.396098 7.547152 6.170820 36 H 2.925988 4.245393 5.259718 5.275301 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343124 9.149836 8.788603 7.530016 6.536120 42 H 11.939416 12.954795 12.814474 11.632911 10.497722 43 H 11.007510 12.181125 12.313528 11.296713 10.024921 44 H 7.008693 8.169672 8.492696 7.736799 6.502457 45 H 5.355994 6.449637 6.740557 6.029463 4.845840 46 H 6.431653 7.417004 7.286530 6.129595 4.898075 47 H 6.784144 7.936644 8.077184 7.109215 5.797268 48 H 7.829243 8.930221 8.921010 7.809516 6.527318 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554551 5.485327 6.280374 7.059683 7.113795 33 H 3.026875 3.487289 3.855201 3.856297 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018360 4.062288 36 H 7.287993 8.332390 9.610021 10.006611 9.160410 37 H 8.325713 9.172170 10.535249 11.145493 10.466498 38 H 10.066368 10.689633 12.075829 12.870023 12.364825 39 H 8.212253 8.300861 9.605837 10.714761 10.652801 40 H 5.947431 6.223848 7.576551 8.563062 8.369572 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350327 3.701522 4.811677 5.527908 5.299260 47 H 4.010482 4.736434 5.665496 5.999400 5.443904 48 H 2.669619 3.181067 3.946566 4.291780 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409402 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886848 4.869236 0.000000 35 H 2.792341 7.124761 4.744674 3.536191 0.000000 36 H 7.799153 8.818189 8.532606 5.316177 5.198979 37 H 9.084514 8.445275 9.245009 5.701577 6.801165 38 H 11.008113 9.197418 10.888865 7.080187 8.937885 39 H 9.483503 7.405302 9.496154 5.052347 8.091736 40 H 7.155475 6.468760 7.561468 2.809102 5.629089 41 H 3.371488 5.128945 4.060097 3.180576 4.515075 42 H 3.388359 7.822338 4.617693 6.935595 6.025900 43 H 2.133850 7.911381 3.967268 6.558013 4.529554 44 H 2.788526 5.163078 2.713087 3.618785 2.592109 45 H 4.095022 4.590953 3.806557 2.511059 3.091580 46 H 4.293510 7.293232 6.157303 2.655534 3.062373 47 H 4.447100 8.529563 6.765451 3.931334 2.517695 48 H 3.119443 7.773445 5.643892 3.749565 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877223 10.190181 7.484682 5.566176 42 H 11.068922 12.228627 13.944415 11.701691 9.589304 43 H 9.644340 11.083467 13.086459 11.598467 9.273433 44 H 5.964868 7.004239 8.971391 8.267038 6.075232 45 H 4.825005 5.460588 7.270235 6.604270 4.538338 46 H 5.807135 6.867420 8.445328 6.357586 4.010973 47 H 5.388796 6.974140 8.871876 7.525327 5.128706 48 H 6.710649 8.108240 9.922747 8.076006 5.683256 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947208 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530338 6.492397 6.135801 4.755698 4.369865 47 H 4.901909 6.921628 6.028563 4.926375 4.844848 48 H 3.519745 5.195812 4.634684 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924340882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000016 -0.000012 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2034 90. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1631 132. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 -0.000004261 -0.000002110 2 9 -0.000001169 -0.000001818 -0.000000541 3 9 0.000001965 0.000004337 0.000001519 4 8 0.000000738 0.000001259 0.000000396 5 7 -0.000002939 0.000001132 0.000001312 6 7 -0.000002891 0.000001950 0.000001970 7 7 -0.000004105 0.000003119 0.000002815 8 7 0.000000760 -0.000001363 -0.000000935 9 7 0.000001188 0.000001519 0.000000364 10 6 -0.000003677 0.000003261 0.000002755 11 6 -0.000003431 0.000001834 0.000001997 12 6 -0.000002015 -0.000000448 0.000000420 13 6 -0.000000045 0.000000087 0.000000020 14 6 0.000000915 -0.000001546 -0.000001008 15 6 0.000002853 -0.000001160 -0.000001451 16 6 0.000000516 -0.000002186 -0.000001321 17 6 0.000000021 -0.000003846 -0.000001902 18 6 0.000000422 -0.000002272 -0.000001144 19 6 0.000001159 0.000000846 0.000000197 20 6 0.000000598 -0.000001437 -0.000000906 21 6 -0.000000156 -0.000002214 -0.000001113 22 6 -0.000000056 -0.000001437 -0.000000705 23 6 0.000000863 0.000000117 -0.000000258 24 6 0.000001620 0.000000906 -0.000000140 25 6 0.000001412 0.000000156 -0.000000366 26 6 0.000000256 0.000000649 0.000000246 27 6 0.000001027 0.000002242 0.000000789 28 6 0.000001156 0.000002811 0.000001031 29 6 0.000000602 0.000001860 0.000000725 30 6 -0.000000210 0.000000273 0.000000203 31 6 -0.000000379 -0.000000285 -0.000000007 32 1 -0.000004050 0.000004172 0.000003321 33 1 -0.000003458 0.000001296 0.000001749 34 1 0.000000699 0.000000846 0.000000199 35 1 0.000000320 -0.000002458 -0.000001309 36 1 -0.000000264 -0.000004839 -0.000002309 37 1 -0.000000879 -0.000003428 -0.000001406 38 1 -0.000000562 -0.000002081 -0.000000829 39 1 0.000002334 0.000002104 0.000000330 40 1 0.000002039 0.000000740 -0.000000269 41 1 0.000001504 0.000003028 0.000001020 42 1 0.000000732 0.000002357 0.000000938 43 1 -0.000000720 -0.000000517 -0.000000034 44 1 -0.000002580 -0.000001259 0.000000178 45 1 -0.000002167 -0.000000842 0.000000272 46 1 0.000003413 -0.000000194 -0.000001170 47 1 0.000003474 -0.000002249 -0.000002194 48 1 0.000003098 -0.000000760 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004839 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000031 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 30 DE= -6.82D-12 DEPred=-6.62D-11 R= 1.03D-01 Trust test= 1.03D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00265 0.00320 0.00377 0.00704 Eigenvalues --- 0.00999 0.01114 0.01174 0.01299 0.01632 Eigenvalues --- 0.01674 0.01810 0.01910 0.02099 0.02100 Eigenvalues --- 0.02151 0.02160 0.02187 0.02191 0.02199 Eigenvalues --- 0.02210 0.02213 0.02222 0.02234 0.02240 Eigenvalues --- 0.02246 0.02264 0.02271 0.02301 0.02417 Eigenvalues --- 0.02482 0.02493 0.02948 0.03511 0.04581 Eigenvalues --- 0.04693 0.04992 0.05149 0.05566 0.05615 Eigenvalues --- 0.05665 0.05898 0.06531 0.06806 0.07066 Eigenvalues --- 0.07406 0.08269 0.08507 0.09403 0.12547 Eigenvalues --- 0.15031 0.15476 0.15761 0.15961 0.15981 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16011 0.16025 0.16192 0.16673 0.17185 Eigenvalues --- 0.18761 0.19329 0.20930 0.22016 0.22081 Eigenvalues --- 0.22741 0.22913 0.23185 0.23592 0.23949 Eigenvalues --- 0.24493 0.24585 0.24855 0.24956 0.25029 Eigenvalues --- 0.25199 0.25237 0.25928 0.26017 0.26711 Eigenvalues --- 0.27381 0.29173 0.29448 0.30461 0.30716 Eigenvalues --- 0.33094 0.33293 0.34454 0.34563 0.34633 Eigenvalues --- 0.34687 0.34757 0.34942 0.35351 0.35461 Eigenvalues --- 0.35490 0.35526 0.35542 0.35573 0.35622 Eigenvalues --- 0.35673 0.35893 0.36101 0.36329 0.36935 Eigenvalues --- 0.38387 0.39296 0.39927 0.42302 0.42496 Eigenvalues --- 0.42871 0.43479 0.45444 0.45809 0.46381 Eigenvalues --- 0.46615 0.46939 0.47026 0.47270 0.47720 Eigenvalues --- 0.48061 0.48468 0.49578 0.50613 0.52615 Eigenvalues --- 0.52974 0.53774 0.54134 0.56207 0.60035 Eigenvalues --- 0.65141 0.68180 1.29764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.13696792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81701 0.18299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 0.00000 -0.00000 2.54487 R9 2.73558 0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.667555D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963161 7.935186 6.652513 2 9 0 -2.032123 10.792575 2.892831 3 9 0 2.331533 9.568307 -0.072463 4 8 0 1.107685 8.410890 4.417653 5 7 0 1.139595 11.153867 5.063906 6 7 0 2.169591 10.877925 5.888369 7 7 0 2.735984 12.511858 4.433112 8 7 0 -0.479089 7.355687 6.488460 9 7 0 3.707050 4.240153 12.055731 10 6 0 3.099830 11.716735 5.474170 11 6 0 1.497552 12.123471 4.200602 12 6 0 -0.086621 10.387388 5.130825 13 6 0 -0.046796 9.169962 4.171861 14 6 0 -1.327758 8.298845 4.358225 15 6 0 -1.293951 7.069433 3.440518 16 6 0 -1.458093 7.853052 5.791284 17 6 0 -2.195127 7.250813 8.028183 18 6 0 -0.874517 7.014107 7.766941 19 6 0 2.935989 4.712636 11.333152 20 6 0 0.108775 6.431313 8.698233 21 6 0 -0.140777 6.387432 10.075639 22 6 0 0.780815 5.822367 10.942782 23 6 0 1.975718 5.298441 10.436275 24 6 0 2.241148 5.346109 9.063889 25 6 0 1.310399 5.910238 8.204078 26 6 0 0.049445 9.668487 2.734892 27 6 0 1.164454 9.370396 1.952911 28 6 0 1.249242 9.868023 0.661423 29 6 0 0.262430 10.663478 0.101314 30 6 0 -0.854617 10.967655 0.872855 31 6 0 -0.938851 10.468366 2.161509 32 1 0 4.072606 11.761378 5.942235 33 1 0 0.829888 12.506544 3.440789 34 1 0 1.008738 8.009119 5.298372 35 1 0 -2.196730 8.914566 4.111025 36 1 0 -2.751924 7.043168 8.929636 37 1 0 -1.053419 6.814264 10.477927 38 1 0 0.587614 5.791370 12.009056 39 1 0 3.170255 4.940164 8.680027 40 1 0 1.505428 5.945585 7.138534 41 1 0 1.961432 8.760579 2.358347 42 1 0 0.373063 11.032137 -0.911278 43 1 0 -1.659545 11.585393 0.492327 44 1 0 -0.930275 11.037349 4.891355 45 1 0 -0.179716 10.045055 6.163224 46 1 0 -0.401030 6.477161 3.649884 47 1 0 -2.177308 6.448391 3.604673 48 1 0 -1.274193 7.375589 2.392155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813182 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668264 4.225624 4.795681 0.000000 5 N 5.451256 3.860557 5.506088 2.818258 0.000000 6 N 5.965633 5.160904 6.105149 3.062174 1.347877 7 N 7.638843 5.297475 5.397062 4.412429 2.188721 8 N 2.556041 5.210822 7.472683 2.814170 4.367570 9 N 9.345574 12.642432 13.318197 9.082510 10.162523 10 C 7.242131 5.818447 5.997597 4.001684 2.080302 11 C 6.591780 3.992513 5.048116 3.739300 1.346685 12 C 4.074717 2.992954 5.795909 2.416924 1.447609 13 C 4.022872 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721922 3.834925 5.632898 2.919274 5.023957 16 C 1.735999 4.167893 7.189359 2.963320 4.262914 17 C 1.717763 6.240392 9.564617 5.028944 5.927996 18 C 2.540231 6.274857 8.846409 4.134956 5.338600 19 C 8.191043 11.527655 12.410921 8.052572 9.166239 20 C 3.985398 7.570122 9.576351 4.820779 6.047597 21 C 4.698849 8.635694 10.918528 6.137250 7.033897 22 C 6.073530 9.870021 11.737650 7.027418 7.944482 23 C 6.757352 10.156370 11.348654 6.831152 7.990461 24 C 6.293082 9.273985 10.065190 5.680241 7.137460 25 C 4.977055 7.951039 9.106334 4.542177 6.114368 26 C 5.237164 2.370959 3.619282 2.352255 2.969695 27 C 6.417422 3.622727 2.345928 2.645530 3.586039 28 C 7.574521 4.074474 1.341556 4.031444 4.587731 29 C 7.795270 3.615827 2.347506 4.941598 5.063321 30 C 6.859029 2.344670 3.606016 4.790957 4.645048 31 C 5.539310 1.354691 4.061545 3.675827 3.635074 32 H 8.040289 6.892399 6.634568 4.726613 3.121391 33 H 6.752756 3.380689 4.819867 4.219694 2.135455 34 H 4.197040 4.772954 5.746888 0.973076 3.156190 35 H 2.829446 2.244551 6.199525 3.356615 4.129590 36 H 2.454710 7.142771 10.642163 6.093048 6.854606 37 H 4.420110 8.620818 11.417241 6.629216 7.276887 38 H 6.774696 10.722903 12.777700 8.047469 8.791823 39 H 7.120377 9.736894 9.936259 5.870943 7.470610 40 H 4.915589 7.350754 8.112031 3.693119 5.618195 41 H 6.585800 4.512556 2.588095 2.256525 3.704496 42 H 8.827935 4.507056 2.584959 5.983988 6.025382 43 H 7.278140 2.555346 4.507364 5.757015 5.377800 44 H 4.105816 2.295231 6.118575 3.357970 2.080315 45 H 3.526828 3.832189 6.739247 2.715679 2.044149 46 H 4.207866 4.675082 5.556793 2.570019 5.122944 47 H 3.481013 4.404512 6.601882 3.911972 5.939083 48 H 4.616970 3.535665 4.887086 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447672 6.414612 0.000000 9 N 9.190221 11.290190 7.630519 0.000000 10 C 1.319282 1.359562 5.732032 9.979225 0.000000 11 C 2.202630 1.318566 5.645634 11.345997 2.086793 12 C 2.430019 3.601009 3.344910 10.006736 3.469656 13 C 3.282668 4.356648 2.974072 10.027451 4.252448 14 C 4.607000 5.853980 2.479453 10.053550 5.703582 15 C 5.700238 6.844385 3.167948 10.355517 6.711071 16 C 4.724339 6.413999 1.300721 8.886790 5.983583 17 C 6.065106 8.057231 2.307928 7.753767 7.382683 18 C 5.265427 7.373967 1.381142 6.861435 6.570155 19 C 8.260983 10.415298 6.489955 1.157538 9.133013 20 C 5.649306 7.878230 2.466404 5.387166 6.875803 21 C 6.560150 8.810361 3.730928 4.830874 7.750904 22 C 7.282477 9.536655 4.876414 3.507835 8.368221 23 C 7.200812 9.415379 5.083659 2.596174 8.190275 24 C 6.378875 8.546164 4.250991 3.510431 7.362628 25 C 5.547850 7.735236 2.869658 4.834082 6.661071 26 C 3.987753 4.264528 4.440458 11.389597 4.582992 27 C 4.332525 4.299986 5.227954 11.612543 4.652983 28 C 5.402583 4.840031 6.576726 12.943879 5.477677 29 C 6.096987 5.319723 7.230973 14.001164 6.166667 30 C 5.857411 5.287003 6.687478 13.824789 6.113172 31 C 4.870281 4.779168 5.350016 12.580567 5.370577 32 H 2.098774 2.151100 6.358176 9.699345 1.080449 33 H 3.230766 2.148938 6.126423 12.281226 3.148186 34 H 3.150512 4.899665 2.014178 8.194382 4.260280 35 H 5.106710 6.113584 3.321534 10.946374 6.145230 36 H 6.940892 8.957814 3.350043 7.703747 8.247757 37 H 6.925690 9.130276 4.066797 5.637160 8.143788 38 H 8.114094 10.352554 5.836259 3.484154 9.172018 39 H 6.637146 8.692263 4.894429 3.489060 7.496959 40 H 5.131472 7.207601 2.519780 5.651058 6.214370 41 H 4.121594 4.356222 4.998770 10.840696 4.443328 42 H 7.034664 6.027891 8.306538 15.012989 6.976954 43 H 6.654326 5.975683 7.432194 14.712756 6.891129 44 H 3.260156 3.978142 4.038434 10.910313 4.128315 45 H 2.507681 4.192817 2.725455 9.139227 3.744961 46 H 5.566474 6.846303 2.972443 9.619709 6.560272 47 H 6.612985 7.848081 3.467472 10.531969 7.687565 48 H 6.029056 6.828490 4.172805 11.314965 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823532 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956350 2.519632 1.506445 2.483365 17 C 7.213117 4.762204 4.813489 3.913986 4.678856 18 C 6.667165 4.353035 4.272872 3.670875 4.347059 19 C 10.385705 8.933524 8.947003 8.926928 9.259620 20 C 7.386342 5.330583 5.292679 4.938317 5.478906 21 C 8.372713 6.360328 6.527320 6.144204 6.769030 22 C 9.256059 7.441150 7.598468 7.344074 7.883134 23 C 9.257068 7.635341 7.636893 7.540429 7.922612 24 C 8.374792 6.804557 6.617286 6.602955 6.862148 25 C 7.393722 5.607265 5.359716 5.239838 5.551385 26 C 3.205038 2.505160 1.524030 2.531367 3.009602 27 C 3.569663 3.563509 2.535950 3.625588 3.681191 28 C 4.204104 4.693594 3.806596 4.771750 4.692900 29 C 4.523414 5.049162 4.346903 5.122644 5.146821 30 C 4.235860 4.365413 3.842878 4.415226 4.688501 31 C 3.582365 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178719 6.607734 7.554659 33 H 1.081590 2.861299 3.526446 4.816831 5.837198 34 H 4.286250 2.623747 1.931511 2.535159 3.104353 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138261 5.720019 5.871745 4.950027 5.679506 37 H 8.608133 6.503339 6.806547 6.303173 7.046141 38 H 10.094328 8.299882 8.557978 8.275947 8.865302 39 H 8.629200 7.271611 6.968800 7.084549 7.205233 40 H 6.840891 5.127878 4.648350 4.614639 4.772304 41 H 3.862400 3.811517 2.736678 3.877046 3.824734 42 H 5.346663 6.093769 5.429759 6.175059 6.117196 43 H 4.899805 5.042318 4.687669 5.084944 5.405496 44 H 2.747935 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982368 4.193079 2.765704 2.163124 1.091755 47 H 6.787213 4.713365 3.502533 2.171118 1.092226 48 H 5.787524 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237161 5.763762 10.335505 6.785591 27 C 4.890112 7.258674 6.596397 10.621770 7.433172 28 C 6.140459 8.542986 7.946293 11.971171 8.814871 29 C 6.575291 8.973356 8.565769 12.989020 9.583416 30 C 5.852852 8.173775 7.947287 12.763690 9.096322 31 C 4.503859 6.807991 6.584597 11.500516 7.753973 32 H 6.773952 7.998803 7.095079 8.946432 7.191458 33 H 5.693389 7.603789 7.196350 11.290265 8.066546 34 H 2.520431 4.276873 3.260449 7.141406 3.854668 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023581 2.683425 4.600162 2.149240 41 H 4.929687 7.190509 6.351823 9.893570 7.003711 42 H 7.640946 10.040318 9.644300 14.015376 10.657398 43 H 6.484589 8.710026 8.627452 13.633680 9.850299 44 H 3.350852 5.077144 4.945562 9.820730 6.065271 45 H 2.564656 3.917619 3.498757 8.054221 4.423644 46 H 2.756094 4.794458 4.178835 8.560482 5.074233 47 H 2.696592 4.495736 4.397929 9.428046 5.583084 48 H 3.437422 5.712136 5.401735 10.235154 6.524637 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042889 9.093789 9.061961 7.971368 6.754734 27 C 8.751024 9.672305 9.444916 8.241369 7.146404 28 C 10.132824 11.058621 10.814647 9.593384 8.518183 29 C 10.859756 11.884550 11.769894 10.607427 9.452318 30 C 10.304331 11.425938 11.472131 10.405699 9.165784 31 C 8.940045 10.082328 10.183055 9.164757 7.896095 32 H 7.982287 8.432865 8.146342 7.365775 6.854310 33 H 9.077828 10.047912 10.109724 9.213183 8.150526 34 H 5.174315 6.057492 5.889047 4.773843 3.597142 35 H 6.796320 8.068480 8.396099 7.547152 6.170820 36 H 2.925988 4.245394 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149835 8.788602 7.530016 6.536120 42 H 11.939416 12.954795 12.814474 11.632911 10.497722 43 H 11.007512 12.181127 12.313530 11.296714 10.024922 44 H 7.008697 8.169678 8.492703 7.736807 6.502463 45 H 5.355998 6.449643 6.740564 6.029472 4.845848 46 H 6.431649 7.416999 7.286523 6.129587 4.898068 47 H 6.784142 7.936640 8.077178 7.109207 5.797261 48 H 7.829241 8.930218 8.921006 7.809510 6.527313 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554553 5.485330 6.280378 7.059687 7.113799 33 H 3.026872 3.487283 3.855195 3.856293 3.435116 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018360 4.062288 36 H 7.287991 8.332389 9.610020 10.006610 9.160409 37 H 8.325713 9.172169 10.535248 11.145493 10.466499 38 H 10.066368 10.689632 12.075828 12.870024 12.364826 39 H 8.212254 8.300861 9.605837 10.714761 10.652802 40 H 5.947432 6.223848 7.576551 8.563062 8.369572 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350328 3.701522 4.811677 5.527909 5.299261 47 H 4.010482 4.736434 5.665496 5.999400 5.443903 48 H 2.669619 3.181068 3.946566 4.291780 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409405 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436317 4.886849 4.869234 0.000000 35 H 2.792341 7.124762 4.744675 3.536191 0.000000 36 H 7.799151 8.818179 8.532602 5.316175 5.198979 37 H 9.084515 8.445269 9.245011 5.701576 6.801167 38 H 11.008114 9.197417 10.888869 7.080186 8.937887 39 H 9.483505 7.405316 9.496160 5.052350 8.091735 40 H 7.155476 6.468769 7.561472 2.809105 5.629088 41 H 3.371488 5.128947 4.060090 3.180576 4.515075 42 H 3.388359 7.822343 4.617689 6.935595 6.025900 43 H 2.133850 7.911385 3.967269 6.558013 4.529554 44 H 2.788526 5.163078 2.713089 3.618786 2.592109 45 H 4.095022 4.590952 3.806558 2.511061 3.091580 46 H 4.293510 7.293232 6.157300 2.655532 3.062373 47 H 4.447100 8.529563 6.765450 3.931333 2.517695 48 H 3.119443 7.773446 5.643890 3.749564 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877221 10.190180 7.484682 5.566176 42 H 11.068921 12.228627 13.944415 11.701691 9.589304 43 H 9.644339 11.083469 13.086461 11.598469 9.273433 44 H 5.964864 7.004242 8.971396 8.267046 6.075239 45 H 4.824998 5.460589 7.270239 6.604280 4.538347 46 H 5.807138 6.867418 8.445323 6.357577 4.010965 47 H 5.388801 6.974139 8.871873 7.525318 5.128698 48 H 6.710652 8.108239 9.922745 8.075999 5.683249 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530339 6.492397 6.135801 4.755698 4.369865 47 H 4.901909 6.921628 6.028562 4.926376 4.844847 48 H 3.519746 5.195812 4.634684 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924208895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000007 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3105. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2233 1110. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1108 589. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000091 -0.000004329 -0.000002146 2 9 -0.000001148 -0.000001810 -0.000000524 3 9 0.000001958 0.000004318 0.000001501 4 8 0.000000719 0.000001251 0.000000370 5 7 -0.000002946 0.000001221 0.000001273 6 7 -0.000002813 0.000001793 0.000001988 7 7 -0.000004232 0.000003127 0.000002857 8 7 0.000000828 -0.000001211 -0.000000921 9 7 0.000001217 0.000001563 0.000000403 10 6 -0.000003654 0.000003266 0.000002663 11 6 -0.000003387 0.000001925 0.000001991 12 6 -0.000002072 -0.000000448 0.000000430 13 6 -0.000000020 0.000000054 0.000000019 14 6 0.000000930 -0.000001505 -0.000000962 15 6 0.000002829 -0.000001159 -0.000001464 16 6 0.000000441 -0.000002150 -0.000001367 17 6 0.000000009 -0.000003931 -0.000001964 18 6 0.000000386 -0.000002308 -0.000001006 19 6 0.000001220 0.000000765 0.000000237 20 6 0.000000600 -0.000001445 -0.000000905 21 6 -0.000000178 -0.000002235 -0.000001153 22 6 -0.000000162 -0.000001410 -0.000000666 23 6 0.000000842 0.000000146 -0.000000279 24 6 0.000001658 0.000000947 -0.000000248 25 6 0.000001391 0.000000176 -0.000000358 26 6 0.000000248 0.000000663 0.000000229 27 6 0.000000999 0.000002225 0.000000780 28 6 0.000001165 0.000002809 0.000001040 29 6 0.000000606 0.000001866 0.000000723 30 6 -0.000000203 0.000000304 0.000000220 31 6 -0.000000361 -0.000000300 -0.000000007 32 1 -0.000004045 0.000004144 0.000003313 33 1 -0.000003449 0.000001291 0.000001804 34 1 0.000000694 0.000000849 0.000000207 35 1 0.000000338 -0.000002465 -0.000001305 36 1 -0.000000260 -0.000004868 -0.000002318 37 1 -0.000000886 -0.000003457 -0.000001407 38 1 -0.000000561 -0.000002105 -0.000000811 39 1 0.000002371 0.000002125 0.000000342 40 1 0.000002057 0.000000752 -0.000000269 41 1 0.000001491 0.000003010 0.000001007 42 1 0.000000735 0.000002363 0.000000936 43 1 -0.000000711 -0.000000500 -0.000000025 44 1 -0.000002575 -0.000001267 0.000000198 45 1 -0.000002160 -0.000000840 0.000000280 46 1 0.000003422 -0.000000202 -0.000001170 47 1 0.000003482 -0.000002246 -0.000002198 48 1 0.000003095 -0.000000760 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004868 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000072 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 31 DE= 1.32D-11 DEPred=-2.67D-12 R=-4.94D+00 Trust test=-4.94D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00093 0.00288 0.00348 0.00390 0.00647 Eigenvalues --- 0.00975 0.01075 0.01224 0.01359 0.01636 Eigenvalues --- 0.01718 0.01819 0.01923 0.02097 0.02103 Eigenvalues --- 0.02152 0.02159 0.02190 0.02198 0.02203 Eigenvalues --- 0.02210 0.02222 0.02223 0.02234 0.02237 Eigenvalues --- 0.02248 0.02265 0.02271 0.02301 0.02413 Eigenvalues --- 0.02486 0.02539 0.02949 0.03518 0.04573 Eigenvalues --- 0.04739 0.04982 0.05380 0.05566 0.05606 Eigenvalues --- 0.05670 0.05903 0.06532 0.06926 0.07048 Eigenvalues --- 0.07616 0.08266 0.08639 0.09581 0.12658 Eigenvalues --- 0.15210 0.15519 0.15897 0.15968 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16015 0.16035 0.16253 0.16774 0.16982 Eigenvalues --- 0.18913 0.19810 0.20880 0.22021 0.22207 Eigenvalues --- 0.22717 0.22908 0.23442 0.23599 0.24065 Eigenvalues --- 0.24543 0.24712 0.24865 0.24962 0.25035 Eigenvalues --- 0.25226 0.25329 0.25921 0.26064 0.26800 Eigenvalues --- 0.28639 0.29181 0.29526 0.30603 0.31293 Eigenvalues --- 0.32247 0.33270 0.33746 0.34509 0.34565 Eigenvalues --- 0.34647 0.34721 0.34990 0.35382 0.35482 Eigenvalues --- 0.35491 0.35517 0.35541 0.35581 0.35656 Eigenvalues --- 0.35692 0.35884 0.36121 0.36198 0.36754 Eigenvalues --- 0.38408 0.39003 0.40158 0.42357 0.42540 Eigenvalues --- 0.43014 0.43501 0.45805 0.45967 0.46603 Eigenvalues --- 0.46727 0.46942 0.47179 0.47394 0.47740 Eigenvalues --- 0.48077 0.49323 0.49558 0.50736 0.52720 Eigenvalues --- 0.53034 0.53924 0.54142 0.56336 0.59874 Eigenvalues --- 0.64987 0.66185 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.23632917D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39130 0.60870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D100 0.00389 -0.00000 -0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 -0.00000 -0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 -0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.304729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963164 7.935174 6.652507 2 9 0 -2.032119 10.792580 2.892839 3 9 0 2.331529 9.568311 -0.072466 4 8 0 1.107686 8.410882 4.417648 5 7 0 1.139600 11.153861 5.063905 6 7 0 2.169604 10.877913 5.888354 7 7 0 2.735979 12.511863 4.433109 8 7 0 -0.479089 7.355684 6.488459 9 7 0 3.707049 4.240170 12.055741 10 6 0 3.099837 11.716729 5.474156 11 6 0 1.497546 12.123476 4.200607 12 6 0 -0.086614 10.387380 5.130828 13 6 0 -0.046793 9.169957 4.171860 14 6 0 -1.327758 8.298842 4.358223 15 6 0 -1.293954 7.069432 3.440513 16 6 0 -1.458094 7.853047 5.791281 17 6 0 -2.195130 7.250802 8.028178 18 6 0 -0.874519 7.014102 7.766939 19 6 0 2.935988 4.712648 11.333160 20 6 0 0.108774 6.431312 8.698233 21 6 0 -0.140779 6.387435 10.075639 22 6 0 0.780813 5.822375 10.942785 23 6 0 1.975717 5.298448 10.436280 24 6 0 2.241148 5.346112 9.063894 25 6 0 1.310398 5.910236 8.204080 26 6 0 0.049446 9.668487 2.734893 27 6 0 1.164453 9.370396 1.952909 28 6 0 1.249240 9.868027 0.661423 29 6 0 0.262429 10.663487 0.101318 30 6 0 -0.854616 10.967664 0.872862 31 6 0 -0.938849 10.468371 2.161514 32 1 0 4.072617 11.761369 5.942211 33 1 0 0.829874 12.506555 3.440805 34 1 0 1.008741 8.009111 5.298367 35 1 0 -2.196728 8.914566 4.111025 36 1 0 -2.751929 7.043154 8.929629 37 1 0 -1.053422 6.814268 10.477925 38 1 0 0.587611 5.791381 12.009059 39 1 0 3.170255 4.940166 8.680034 40 1 0 1.505428 5.945581 7.138537 41 1 0 1.961430 8.760575 2.358342 42 1 0 0.373061 11.032149 -0.911273 43 1 0 -1.659543 11.585406 0.492338 44 1 0 -0.930270 11.037341 4.891366 45 1 0 -0.179704 10.045043 6.163227 46 1 0 -0.401034 6.477158 3.649878 47 1 0 -2.177312 6.448393 3.604666 48 1 0 -1.274194 7.375591 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813181 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668267 4.225624 4.795681 0.000000 5 N 5.451264 3.860551 5.506085 2.818262 0.000000 6 N 5.965648 5.160898 6.105134 3.062171 1.347877 7 N 7.638850 5.297464 5.397063 4.412439 2.188721 8 N 2.556041 5.210819 7.472686 2.814171 4.367568 9 N 9.345573 12.642425 13.318204 9.082511 10.162514 10 C 7.242145 5.818438 5.997584 4.001687 2.080302 11 C 6.591784 3.992503 5.048124 3.739311 1.346685 12 C 4.074722 2.992953 5.795909 2.416925 1.447609 13 C 4.022874 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721919 3.834927 5.632898 2.919273 5.023957 16 C 1.735999 4.167892 7.189360 2.963321 4.262917 17 C 1.717763 6.240390 9.564618 5.028947 5.928002 18 C 2.540231 6.274853 8.846411 4.134958 5.338602 19 C 8.191043 11.527648 12.410928 8.052573 9.166231 20 C 3.985398 7.570117 9.576355 4.820781 6.047595 21 C 4.698849 8.635686 10.918531 6.137252 7.033893 22 C 6.073530 9.870013 11.737654 7.027420 7.944476 23 C 6.757352 10.156364 11.348660 6.831153 7.990454 24 C 6.293083 9.273982 10.065198 5.680242 7.137455 25 C 4.977056 7.951036 9.106341 4.542179 6.114366 26 C 5.237165 2.370959 3.619282 2.352255 2.969691 27 C 6.417423 3.622727 2.345928 2.645530 3.586037 28 C 7.574521 4.074474 1.341556 4.031444 4.587727 29 C 7.795269 3.615827 2.347506 4.941598 5.063316 30 C 6.859028 2.344670 3.606016 4.790957 4.645041 31 C 5.539310 1.354691 4.061545 3.675827 3.635068 32 H 8.040306 6.892389 6.634549 4.726614 3.121391 33 H 6.752754 3.380677 4.819888 4.219708 2.135454 34 H 4.197045 4.772954 5.746888 0.973076 3.156192 35 H 2.829446 2.244551 6.199523 3.356615 4.129589 36 H 2.454710 7.142769 10.642165 6.093052 6.854614 37 H 4.420109 8.620809 11.417241 6.629217 7.276883 38 H 6.774695 10.722893 12.777703 8.047470 8.791816 39 H 7.120377 9.736892 9.936269 5.870945 7.470605 40 H 4.915589 7.350754 8.112039 3.693121 5.618194 41 H 6.585801 4.512556 2.588095 2.256525 3.704496 42 H 8.827934 4.507056 2.584959 5.983988 6.025376 43 H 7.278139 2.555346 4.507364 5.757015 5.377793 44 H 4.105815 2.295231 6.118580 3.357970 2.080315 45 H 3.526839 3.832191 6.739246 2.715677 2.044150 46 H 4.207862 4.675084 5.556795 2.570019 5.122946 47 H 3.481008 4.404514 6.601882 3.911971 5.939084 48 H 4.616967 3.535668 4.887084 3.293603 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447674 6.414616 0.000000 9 N 9.190214 11.290190 7.630519 0.000000 10 C 1.319282 1.359562 5.732036 9.979224 0.000000 11 C 2.202630 1.318566 5.645634 11.345992 2.086793 12 C 2.430019 3.601009 3.344903 10.006723 3.469656 13 C 3.282664 4.356651 2.974071 10.027448 4.252447 14 C 4.607000 5.853982 2.479453 10.053551 5.703583 15 C 5.700236 6.844389 3.167952 10.355526 6.711071 16 C 4.724345 6.414003 1.300721 8.886791 5.983589 17 C 6.065121 8.057240 2.307928 7.753767 7.382697 18 C 5.265435 7.373974 1.381142 6.861435 6.570165 19 C 8.260977 10.415299 6.489956 1.157538 9.133013 20 C 5.649310 7.878235 2.466404 5.387166 6.875811 21 C 6.560154 8.810362 3.730927 4.830874 7.750911 22 C 7.282478 9.536656 4.876414 3.507835 8.368225 23 C 7.200809 9.415381 5.083659 2.596174 8.190278 24 C 6.378871 8.546169 4.250992 3.510431 7.362631 25 C 5.547850 7.735242 2.869659 4.834082 6.661077 26 C 3.987744 4.264526 4.440457 11.389596 4.582984 27 C 4.332513 4.299988 5.227955 11.612547 4.652974 28 C 5.402569 4.840029 6.576727 12.943883 5.477664 29 C 6.096974 5.319714 7.230973 14.001166 6.166651 30 C 5.857399 5.286992 6.687477 13.824788 6.113158 31 C 4.870272 4.779159 5.350014 12.580564 5.370566 32 H 2.098774 2.151100 6.358182 9.699347 1.080449 33 H 3.230766 2.148938 6.126422 12.281221 3.148186 34 H 3.150510 4.899673 2.014180 8.194382 4.260284 35 H 5.106710 6.113581 3.321534 10.946373 6.145230 36 H 6.940909 8.957823 3.350043 7.703746 8.247774 37 H 6.925697 9.130276 4.066796 5.637160 8.143795 38 H 8.114094 10.352553 5.836259 3.484154 9.172022 39 H 6.637139 8.692270 4.894430 3.489060 7.496961 40 H 5.131471 7.207611 2.519782 5.651059 6.214375 41 H 4.121583 4.356230 4.998772 10.840702 4.443322 42 H 7.034649 6.027882 8.306539 15.012992 6.976938 43 H 6.654315 5.975668 7.432192 14.712753 6.891114 44 H 3.260158 3.978140 4.038424 10.910295 4.128314 45 H 2.507684 4.192817 2.725446 9.139208 3.744962 46 H 5.566472 6.846310 2.972447 9.619720 6.560274 47 H 6.612985 7.848084 3.467477 10.531981 7.687566 48 H 6.029050 6.828491 4.172808 11.314974 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823536 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956349 2.519632 1.506445 2.483366 17 C 7.213120 4.762205 4.813491 3.913986 4.678855 18 C 6.667167 4.353031 4.272872 3.670875 4.347062 19 C 10.385701 8.933511 8.947000 8.926929 9.259628 20 C 7.386342 5.330575 5.292677 4.938317 5.478911 21 C 8.372709 6.360318 6.527317 6.144203 6.769034 22 C 9.256054 7.441139 7.598464 7.344073 7.883140 23 C 9.257065 7.635330 7.636890 7.540430 7.922619 24 C 8.374793 6.804548 6.617285 6.602957 6.862156 25 C 7.393725 5.607258 5.359715 5.239840 5.551392 26 C 3.205040 2.505160 1.524030 2.531367 3.009603 27 C 3.569670 3.563509 2.535950 3.625587 3.681191 28 C 4.204109 4.693594 3.806596 4.771750 4.692900 29 C 4.523412 5.049162 4.346903 5.122644 5.146822 30 C 4.235854 4.365413 3.842878 4.415225 4.688503 31 C 3.582359 3.090258 2.554043 3.111854 3.648934 32 H 3.129744 4.454817 5.178717 6.607735 7.554658 33 H 1.081590 2.861299 3.526453 4.816833 5.837204 34 H 4.286257 2.623745 1.931511 2.535161 3.104355 35 H 4.894158 2.767989 2.165905 1.093312 2.160812 36 H 8.138265 5.720021 5.871747 4.950027 5.679505 37 H 8.608127 6.503329 6.806543 6.303172 7.046143 38 H 10.094321 8.299870 8.557974 8.275946 8.865307 39 H 8.629203 7.271602 6.968799 7.084552 7.205242 40 H 6.840897 5.127872 4.648351 4.614643 4.772312 41 H 3.862412 3.811517 2.736678 3.877046 3.824734 42 H 5.346661 6.093769 5.429759 6.175058 6.117198 43 H 4.899795 5.042317 4.687669 5.084943 5.405498 44 H 2.747932 1.091580 2.187543 2.818087 4.240465 45 H 3.314351 1.091654 2.179216 2.761392 4.184374 46 H 5.982375 4.193079 2.765704 2.163124 1.091755 47 H 6.787216 4.713365 3.502533 2.171118 1.092226 48 H 5.787527 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764526 2.456349 2.420410 25 C 4.154595 3.757231 2.486659 3.723963 1.399860 26 C 3.861348 6.237162 5.763762 10.335504 6.785591 27 C 4.890113 7.258676 6.596399 10.621773 7.433174 28 C 6.140460 8.542987 7.946295 11.971175 8.814874 29 C 6.575291 8.973356 8.565769 12.989021 9.583416 30 C 5.852851 8.173774 7.947285 12.763688 9.096320 31 C 4.503859 6.807990 6.584596 11.500513 7.753970 32 H 6.773960 7.998821 7.095092 8.946437 7.191469 33 H 5.693388 7.603787 7.196348 11.290260 8.066543 34 H 2.520435 4.276878 3.260453 7.141406 3.854670 35 H 2.120298 4.255843 4.327321 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737759 2.724222 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671213 3.405930 39 H 6.184770 5.878037 4.636286 2.673148 3.405366 40 H 3.773060 4.023580 2.683425 4.600162 2.149240 41 H 4.929688 7.190511 6.351826 9.893576 7.003715 42 H 7.640946 10.040317 9.644300 14.015378 10.657399 43 H 6.484588 8.710024 8.627450 13.633676 9.850297 44 H 3.350847 5.077139 4.945552 9.820713 6.065258 45 H 2.564658 3.917623 3.498752 8.054203 4.423633 46 H 2.756094 4.794457 4.178838 8.560493 5.074239 47 H 2.696593 4.495735 4.397933 9.428057 5.583091 48 H 3.437422 5.712136 5.401737 10.235162 6.524641 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042887 9.093787 9.061960 7.971369 6.754736 27 C 8.751024 9.672306 9.444919 8.241374 7.146408 28 C 10.132825 11.058623 10.814650 9.593389 8.518188 29 C 10.859755 11.884549 11.769896 10.607430 9.452322 30 C 10.304327 11.425934 11.472130 10.405700 9.165785 31 C 8.940040 10.082323 10.183052 9.164757 7.896095 32 H 7.982299 8.432875 8.146349 7.365780 6.854317 33 H 9.077820 10.047904 10.109720 9.213184 8.150529 34 H 5.174317 6.057493 5.889048 4.773844 3.597144 35 H 6.796318 8.068478 8.396098 7.547153 6.170821 36 H 2.925989 4.245394 5.259718 5.275300 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343126 9.149838 8.788607 7.530022 6.536125 42 H 11.939415 12.954795 12.814476 11.632915 10.497726 43 H 11.007506 12.181121 12.313527 11.296714 10.024922 44 H 7.008681 8.169660 8.492687 7.736793 6.502451 45 H 5.355985 6.449627 6.740548 6.029456 4.845835 46 H 6.431655 7.417007 7.286533 6.129597 4.898077 47 H 6.784148 7.936649 8.077189 7.109218 5.797271 48 H 7.829244 8.930223 8.921012 7.809518 6.527320 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554543 5.485317 6.280361 7.059668 7.113782 33 H 3.026881 3.487301 3.855213 3.856302 3.435116 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739970 4.020297 4.968253 5.018359 4.062287 36 H 7.287992 8.332390 9.610021 10.006610 9.160408 37 H 8.325709 9.172168 10.535246 11.145489 10.466492 38 H 10.066365 10.689632 12.075828 12.870021 12.364821 39 H 8.212257 8.300867 9.605844 10.714767 10.652805 40 H 5.947436 6.223854 7.576558 8.563068 8.369576 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735687 3.975060 4.899998 4.950440 4.019820 45 H 3.456556 4.470871 5.687097 6.109394 5.412458 46 H 3.350330 3.701524 4.811680 5.527912 5.299264 47 H 4.010482 4.736434 5.665496 5.999400 5.443904 48 H 2.669619 3.181066 3.946565 4.291781 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409393 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436317 4.886852 4.869243 0.000000 35 H 2.792340 7.124761 4.744670 3.536193 0.000000 36 H 7.799150 8.818200 8.532599 5.316180 5.198978 37 H 9.084508 8.445282 9.244998 5.701577 6.801163 38 H 11.008108 9.197427 10.888857 7.080187 8.937884 39 H 9.483506 7.405318 9.496165 5.052350 8.091737 40 H 7.155479 6.468776 7.561480 2.809107 5.629091 41 H 3.371487 5.128937 4.060112 3.180576 4.515074 42 H 3.388359 7.822322 4.617698 6.935595 6.025898 43 H 2.133850 7.911368 3.967262 6.558013 4.529553 44 H 2.788529 5.163079 2.713084 3.618783 2.592107 45 H 4.095023 4.590954 3.806556 2.511056 3.091585 46 H 4.293513 7.293232 6.157311 2.655534 3.062373 47 H 4.447101 8.529564 6.765453 3.931335 2.517695 48 H 3.119445 7.773440 5.643896 3.749564 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309662 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289445 4.958238 4.298490 0.000000 40 H 4.747396 4.295794 4.958644 2.481677 0.000000 41 H 8.267231 8.877223 10.190183 7.484690 5.566184 42 H 11.068920 12.228623 13.944413 11.701697 9.589310 43 H 9.644337 11.083460 13.086454 11.598471 9.273437 44 H 5.964859 7.004224 8.971377 8.267034 6.075231 45 H 4.825004 5.460578 7.270224 6.604265 4.538336 46 H 5.807136 6.867422 8.445331 6.357588 4.010974 47 H 5.388799 6.974144 8.871881 7.525330 5.128707 48 H 6.710651 8.108241 9.922749 8.076008 5.683257 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467864 5.947211 4.492623 0.000000 45 H 4.550985 7.164390 6.059837 1.779223 0.000000 46 H 3.530340 6.492400 6.135805 4.755697 4.369864 47 H 4.901908 6.921628 6.028563 4.926374 4.844850 48 H 3.519743 5.195813 4.634687 4.446659 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924306708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000012 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3436 3363. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2202 1156. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000004301 -0.000002083 2 9 -0.000001193 -0.000001806 -0.000000531 3 9 0.000001969 0.000004338 0.000001519 4 8 0.000000733 0.000001239 0.000000431 5 7 -0.000002886 0.000000946 0.000001529 6 7 -0.000003032 0.000002197 0.000001774 7 7 -0.000003796 0.000003072 0.000002855 8 7 0.000000738 -0.000001337 -0.000000905 9 7 0.000001139 0.000001559 0.000000305 10 6 -0.000003696 0.000003226 0.000002830 11 6 -0.000003640 0.000001696 0.000002054 12 6 -0.000001853 -0.000000381 0.000000413 13 6 -0.000000091 0.000000103 0.000000015 14 6 0.000000955 -0.000001561 -0.000001065 15 6 0.000002861 -0.000001139 -0.000001426 16 6 0.000000718 -0.000002244 -0.000001148 17 6 -0.000000031 -0.000003813 -0.000001853 18 6 0.000000446 -0.000002221 -0.000001437 19 6 0.000001055 0.000000894 0.000000113 20 6 0.000000590 -0.000001453 -0.000000864 21 6 -0.000000129 -0.000002254 -0.000001007 22 6 0.000000114 -0.000001527 -0.000000801 23 6 0.000000883 0.000000109 -0.000000236 24 6 0.000001605 0.000000909 0.000000093 25 6 0.000001486 0.000000136 -0.000000398 26 6 0.000000229 0.000000629 0.000000248 27 6 0.000001060 0.000002225 0.000000784 28 6 0.000001130 0.000002817 0.000001032 29 6 0.000000620 0.000001860 0.000000708 30 6 -0.000000215 0.000000261 0.000000224 31 6 -0.000000379 -0.000000269 -0.000000037 32 1 -0.000004034 0.000004195 0.000003321 33 1 -0.000003526 0.000001355 0.000001616 34 1 0.000000659 0.000000859 0.000000184 35 1 0.000000301 -0.000002423 -0.000001330 36 1 -0.000000275 -0.000004844 -0.000002304 37 1 -0.000000905 -0.000003434 -0.000001422 38 1 -0.000000576 -0.000002092 -0.000000874 39 1 0.000002297 0.000002144 0.000000330 40 1 0.000002028 0.000000764 -0.000000272 41 1 0.000001506 0.000003034 0.000001019 42 1 0.000000729 0.000002355 0.000000941 43 1 -0.000000720 -0.000000519 -0.000000036 44 1 -0.000002626 -0.000001234 0.000000136 45 1 -0.000002183 -0.000000861 0.000000263 46 1 0.000003414 -0.000000191 -0.000001169 47 1 0.000003463 -0.000002258 -0.000002189 48 1 0.000003101 -0.000000760 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004844 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000047 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 32 DE= -4.37D-11 DEPred=-1.30D-11 R= 3.35D+00 Trust test= 3.35D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00248 0.00291 0.00397 0.00672 Eigenvalues --- 0.01010 0.01073 0.01200 0.01318 0.01631 Eigenvalues --- 0.01676 0.01812 0.01913 0.02099 0.02103 Eigenvalues --- 0.02152 0.02159 0.02190 0.02197 0.02201 Eigenvalues --- 0.02210 0.02215 0.02222 0.02234 0.02237 Eigenvalues --- 0.02249 0.02268 0.02271 0.02302 0.02402 Eigenvalues --- 0.02485 0.02520 0.02956 0.03521 0.04565 Eigenvalues --- 0.04839 0.04994 0.05371 0.05562 0.05632 Eigenvalues --- 0.05671 0.05903 0.06534 0.06835 0.07165 Eigenvalues --- 0.07498 0.08269 0.08542 0.09525 0.12685 Eigenvalues --- 0.15183 0.15634 0.15853 0.15979 0.15983 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16006 Eigenvalues --- 0.16009 0.16025 0.16227 0.16733 0.17211 Eigenvalues --- 0.18857 0.19715 0.20964 0.22019 0.22272 Eigenvalues --- 0.22856 0.22909 0.23381 0.23585 0.24074 Eigenvalues --- 0.24562 0.24735 0.24850 0.24963 0.25030 Eigenvalues --- 0.25243 0.25254 0.25802 0.26028 0.26573 Eigenvalues --- 0.28522 0.29203 0.29515 0.30580 0.31199 Eigenvalues --- 0.32847 0.33201 0.33815 0.34515 0.34571 Eigenvalues --- 0.34647 0.34712 0.34971 0.35381 0.35468 Eigenvalues --- 0.35490 0.35533 0.35542 0.35585 0.35619 Eigenvalues --- 0.35685 0.35913 0.36112 0.36237 0.36808 Eigenvalues --- 0.38291 0.39139 0.39999 0.42302 0.42519 Eigenvalues --- 0.43112 0.43657 0.45809 0.46079 0.46598 Eigenvalues --- 0.46654 0.46937 0.47128 0.47414 0.47736 Eigenvalues --- 0.48084 0.49130 0.49629 0.50627 0.52431 Eigenvalues --- 0.53194 0.53884 0.54254 0.56281 0.59936 Eigenvalues --- 0.65087 0.67313 1.29872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.54877818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78569 0.21431 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 3.28056 0.00000 -0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 -0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 -0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 -0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 -0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 -0.00000 0.00000 1.93669 A28 1.92823 0.00000 -0.00000 0.00000 0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 -0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 -0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 0.00000 0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 0.00000 -0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 0.00000 0.00000 1.92615 A43 2.11143 0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 -0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 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0.00000 -0.00089 D115 -0.00161 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.005430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963171 7.935162 6.652506 2 9 0 -2.032122 10.792584 2.892835 3 9 0 2.331522 9.568299 -0.072469 4 8 0 1.107679 8.410886 4.417650 5 7 0 1.139605 11.153856 5.063911 6 7 0 2.169591 10.877911 5.888383 7 7 0 2.736011 12.511828 4.433120 8 7 0 -0.479091 7.355694 6.488460 9 7 0 3.707063 4.240187 12.055735 10 6 0 3.099842 11.716708 5.474187 11 6 0 1.497578 12.123452 4.200603 12 6 0 -0.086618 10.387388 5.130824 13 6 0 -0.046799 9.169962 4.171860 14 6 0 -1.327765 8.298850 4.358225 15 6 0 -1.293966 7.069441 3.440513 16 6 0 -1.458098 7.853052 5.791283 17 6 0 -2.195134 7.250792 8.028175 18 6 0 -0.874520 7.014103 7.766938 19 6 0 2.935999 4.712663 11.333155 20 6 0 0.108775 6.431316 8.698231 21 6 0 -0.140787 6.387415 10.075634 22 6 0 0.780808 5.822357 10.942779 23 6 0 1.975725 5.298459 10.436276 24 6 0 2.241165 5.346148 9.063893 25 6 0 1.310412 5.910268 8.204080 26 6 0 0.049441 9.668487 2.734891 27 6 0 1.164447 9.370392 1.952907 28 6 0 1.249234 9.868019 0.661420 29 6 0 0.262424 10.663480 0.101313 30 6 0 -0.854619 10.967661 0.872857 31 6 0 -0.938853 10.468372 2.161510 32 1 0 4.072614 11.761345 5.942259 33 1 0 0.829923 12.506526 3.440782 34 1 0 1.008732 8.009118 5.298370 35 1 0 -2.196734 8.914576 4.111030 36 1 0 -2.751933 7.043136 8.929624 37 1 0 -1.053441 6.814225 10.477920 38 1 0 0.587598 5.791344 12.009051 39 1 0 3.170283 4.940224 8.680034 40 1 0 1.505450 5.945631 7.138539 41 1 0 1.961423 8.760571 2.358341 42 1 0 0.373057 11.032139 -0.911279 43 1 0 -1.659545 11.585404 0.492331 44 1 0 -0.930266 11.037356 4.891354 45 1 0 -0.179719 10.045054 6.163223 46 1 0 -0.401045 6.477166 3.649873 47 1 0 -2.177324 6.448401 3.604671 48 1 0 -1.274213 7.375601 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813194 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668267 4.225624 4.795682 0.000000 5 N 5.451275 3.860562 5.506093 2.818254 0.000000 6 N 5.965644 5.160910 6.105167 3.062176 1.347877 7 N 7.638863 5.297487 5.397065 4.412417 2.188721 8 N 2.556041 5.210820 7.472681 2.814165 4.367556 9 N 9.345574 12.642424 13.318191 9.082504 10.162493 10 C 7.242144 5.818456 5.997614 4.001680 2.080302 11 C 6.591804 3.992524 5.048110 3.739288 1.346685 12 C 4.074738 2.992953 5.795910 2.416924 1.447609 13 C 4.022880 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438744 3.838876 15 C 3.721910 3.834922 5.632894 2.919276 5.023956 16 C 1.735999 4.167895 7.189358 2.963318 4.262914 17 C 1.717763 6.240399 9.564616 5.028945 5.928006 18 C 2.540231 6.274858 8.846407 4.134954 5.338596 19 C 8.191043 11.527648 12.410916 8.052566 9.166211 20 C 3.985398 7.570121 9.576348 4.820776 6.047584 21 C 4.698849 8.635698 10.918532 6.137254 7.033899 22 C 6.073530 9.870022 11.737652 7.027420 7.944476 23 C 6.757352 10.156365 11.348650 6.831147 7.990437 24 C 6.293083 9.273975 10.065179 5.680228 7.137420 25 C 4.977057 7.951030 9.106323 4.542163 6.114332 26 C 5.237170 2.370959 3.619282 2.352255 2.969698 27 C 6.417425 3.622727 2.345928 2.645531 3.586043 28 C 7.574524 4.074474 1.341555 4.031444 4.587736 29 C 7.795275 3.615827 2.347506 4.941599 5.063328 30 C 6.859037 2.344670 3.606016 4.790957 4.645055 31 C 5.539319 1.354691 4.061545 3.675828 3.635080 32 H 8.040299 6.892408 6.634592 4.726610 3.121391 33 H 6.752785 3.380702 4.819846 4.219678 2.135455 34 H 4.197043 4.772953 5.746889 0.973076 3.156181 35 H 2.829448 2.244552 6.199526 3.356616 4.129590 36 H 2.454710 7.142780 10.642163 6.093050 6.854621 37 H 4.420109 8.620828 11.417251 6.629227 7.276905 38 H 6.774695 10.722907 12.777706 8.047475 8.791826 39 H 7.120378 9.736879 9.936242 5.870924 7.470557 40 H 4.915591 7.350740 8.112013 3.693094 5.618143 41 H 6.585801 4.512556 2.588095 2.256526 3.704498 42 H 8.827940 4.507056 2.584959 5.983988 6.025388 43 H 7.278149 2.555346 4.507364 5.757015 5.377808 44 H 4.105846 2.295229 6.118572 3.357970 2.080316 45 H 3.526847 3.832184 6.739249 2.715681 2.044149 46 H 4.207855 4.675078 5.556784 2.570021 5.122942 47 H 3.480993 4.404511 6.601879 3.911973 5.939083 48 H 4.616958 3.535659 4.887085 3.293611 5.219198 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447653 6.414594 0.000000 9 N 9.190181 11.290139 7.630519 0.000000 10 C 1.319282 1.359562 5.732011 9.979172 0.000000 11 C 2.202630 1.318566 5.645620 11.345959 2.086793 12 C 2.430018 3.601010 3.344903 10.006722 3.469656 13 C 3.282671 4.356645 2.974068 10.027445 4.252449 14 C 4.606999 5.853979 2.479454 10.053551 5.703580 15 C 5.700241 6.844382 3.167956 10.355531 6.711071 16 C 4.724333 6.413996 1.300721 8.886790 5.983578 17 C 6.065108 8.057240 2.307928 7.753768 7.382685 18 C 5.265415 7.373958 1.381142 6.861435 6.570142 19 C 8.260945 10.415251 6.489955 1.157538 9.132963 20 C 5.649284 7.878208 2.466404 5.387166 6.875777 21 C 6.560143 8.810356 3.730929 4.830874 7.750895 22 C 7.282463 9.536640 4.876415 3.507835 8.368202 23 C 7.200777 9.415339 5.083659 2.596174 8.190232 24 C 6.378824 8.546105 4.250991 3.510431 7.362565 25 C 5.547803 7.735184 2.869657 4.834082 6.661015 26 C 3.987763 4.264531 4.440455 11.389590 4.583000 27 C 4.332540 4.299987 5.227951 11.612538 4.652995 28 C 5.402600 4.840037 6.576723 12.943873 5.477693 29 C 6.097003 5.319734 7.230971 14.001158 6.166684 30 C 5.857423 5.287017 6.687475 13.824783 6.113188 31 C 4.870291 4.779179 5.350013 12.580561 5.370589 32 H 2.098774 2.151100 6.358153 9.699280 1.080449 33 H 3.230766 2.148938 6.126412 12.281193 3.148186 34 H 3.150505 4.899648 2.014173 8.194377 4.260268 35 H 5.106708 6.113587 3.321533 10.946372 6.145231 36 H 6.940897 8.957828 3.350043 7.703748 8.247763 37 H 6.925701 9.130293 4.066799 5.637160 8.143799 38 H 8.114089 10.352551 5.836260 3.484154 9.172009 39 H 6.637080 8.692184 4.894428 3.489060 7.496877 40 H 5.131409 7.207532 2.519779 5.651058 6.214297 41 H 4.121609 4.356217 4.998767 10.840690 4.443336 42 H 7.034680 6.027905 8.306536 15.012983 6.976974 43 H 6.654338 5.975700 7.432192 14.712750 6.891146 44 H 3.260155 3.978145 4.038433 10.910302 4.128315 45 H 2.507678 4.192817 2.725446 9.139215 3.744959 46 H 5.566476 6.846294 2.972454 9.619727 6.560269 47 H 6.612985 7.848079 3.467480 10.531985 7.687563 48 H 6.029063 6.828490 4.172812 11.314980 6.890320 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333021 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823529 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956353 2.519632 1.506445 2.483365 17 C 7.213130 4.762218 4.813494 3.913986 4.678850 18 C 6.667162 4.353038 4.272873 3.670876 4.347062 19 C 10.385671 8.933511 8.946997 8.926929 9.259633 20 C 7.386328 5.330579 5.292677 4.938318 5.478913 21 C 8.372715 6.360335 6.527324 6.144206 6.769033 22 C 9.256052 7.441153 7.598470 7.344075 7.883140 23 C 9.257039 7.635331 7.636888 7.540431 7.922623 24 C 8.374746 6.804536 6.617275 6.602955 6.862164 25 C 7.393681 5.607245 5.359704 5.239838 5.551400 26 C 3.205037 2.505160 1.524030 2.531367 3.009600 27 C 3.569657 3.563510 2.535950 3.625587 3.681188 28 C 4.204102 4.693594 3.806597 4.771749 4.692896 29 C 4.523417 5.049162 4.346903 5.122644 5.146817 30 C 4.235868 4.365413 3.842878 4.415225 4.688497 31 C 3.582371 3.090257 2.554042 3.111854 3.648930 32 H 3.129744 4.454817 5.178720 6.607733 7.554660 33 H 1.081590 2.861300 3.526439 4.816831 5.837191 34 H 4.286235 2.623744 1.931511 2.535160 3.104359 35 H 4.894165 2.767986 2.165905 1.093312 2.160812 36 H 8.138280 5.720036 5.871751 4.950026 5.679498 37 H 8.608153 6.503359 6.806558 6.303176 7.046140 38 H 10.094330 8.299891 8.557984 8.275949 8.865306 39 H 8.629137 7.271581 6.968783 7.084549 7.205253 40 H 6.840834 5.127846 4.648330 4.614639 4.772324 41 H 3.862389 3.811518 2.736678 3.877045 3.824732 42 H 5.346667 6.093769 5.429759 6.175058 6.117192 43 H 4.899816 5.042317 4.687669 5.084944 5.405492 44 H 2.747939 1.091580 2.187543 2.818093 4.240468 45 H 3.314354 1.091653 2.179216 2.761386 4.184372 46 H 5.982359 4.193080 2.765703 2.163124 1.091755 47 H 6.787212 4.713366 3.502533 2.171118 1.092226 48 H 5.787522 4.240469 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403586 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538871 4.937726 3.764527 2.456348 2.420411 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763762 10.335500 6.785589 27 C 4.890111 7.258676 6.596396 10.621765 7.433170 28 C 6.140459 8.542988 7.946292 11.971166 8.814869 29 C 6.575291 8.973359 8.565769 12.989014 9.583414 30 C 5.852853 8.173780 7.947287 12.763684 9.096320 31 C 4.503860 6.807997 6.584598 11.500510 7.753971 32 H 6.773944 7.998800 7.095062 8.946373 7.191426 33 H 5.693392 7.603807 7.196351 11.290235 8.066536 34 H 2.520430 4.276874 3.260448 7.141400 3.854664 35 H 2.120298 4.255843 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817415 2.737756 2.724223 4.589512 2.159782 38 H 6.862664 5.071583 4.650640 2.671213 3.405930 39 H 6.184768 5.878039 4.636286 2.673149 3.405366 40 H 3.773058 4.023583 2.683426 4.600161 2.149240 41 H 4.929685 7.190509 6.351822 9.893565 7.003709 42 H 7.640946 10.040320 9.644299 14.015370 10.657396 43 H 6.484591 8.710032 8.627454 13.633674 9.850298 44 H 3.350861 5.077165 4.945570 9.820721 6.065272 45 H 2.564657 3.917633 3.498759 8.054210 4.423640 46 H 2.756095 4.794453 4.178840 8.560500 5.074243 47 H 2.696591 4.495724 4.397929 9.428061 5.583091 48 H 3.437421 5.712131 5.401737 10.235168 6.524644 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093791 9.061956 7.971357 6.754723 27 C 8.751028 9.672307 9.444912 8.241358 7.146393 28 C 10.132828 11.058624 10.814642 9.593373 8.518173 29 C 10.859760 11.884552 11.769890 10.607416 9.452308 30 C 10.304335 11.425940 11.472127 10.405689 9.165774 31 C 8.940049 10.082330 10.183050 9.164747 7.896085 32 H 7.982273 8.432839 8.146290 7.365702 6.854247 33 H 9.077834 10.047909 10.109700 9.213143 8.150491 34 H 5.174318 6.057493 5.889043 4.773831 3.597128 35 H 6.796320 8.068480 8.396097 7.547151 6.170818 36 H 2.925986 4.245392 5.259720 5.275304 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343127 9.149837 8.788598 7.530004 6.536108 42 H 11.939420 12.954797 12.814470 11.632900 10.497712 43 H 11.007516 12.181128 12.313525 11.296704 10.024913 44 H 7.008709 8.169684 8.492696 7.736790 6.502448 45 H 5.356006 6.449646 6.740555 6.029452 4.845827 46 H 6.431656 7.417010 7.286540 6.129608 4.898088 47 H 6.784141 7.936643 8.077191 7.109227 5.797280 48 H 7.829245 8.930225 8.921018 7.809526 6.527327 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554564 5.485346 6.280399 7.059709 7.113817 33 H 3.026863 3.487265 3.855178 3.856284 3.435117 34 H 3.200808 3.615168 5.001467 5.883198 5.640055 35 H 2.739972 4.020299 4.968256 5.018362 4.062290 36 H 7.287996 8.332391 9.610022 10.006613 9.160415 37 H 8.325723 9.172179 10.535258 11.145503 10.466509 38 H 10.066374 10.689638 12.075834 12.870029 12.364832 39 H 8.212238 8.300844 9.605820 10.714744 10.652786 40 H 5.947414 6.223829 7.576533 8.563046 8.369557 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975055 4.899991 4.950432 4.019813 45 H 3.456555 4.470874 5.687099 6.109394 5.412455 46 H 3.350322 3.701515 4.811669 5.527901 5.299254 47 H 4.010481 4.736432 5.665494 5.999398 5.443902 48 H 2.669618 3.181067 3.946564 4.291776 3.922653 31 32 33 34 35 31 C 0.000000 32 H 6.409418 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886837 4.869218 0.000000 35 H 2.792342 7.124761 4.744681 3.536191 0.000000 36 H 7.799158 8.818180 8.532626 5.316177 5.198979 37 H 9.084525 8.445275 9.245035 5.701585 6.801168 38 H 11.008119 9.197402 10.888876 7.080191 8.937886 39 H 9.483489 7.405222 9.496103 5.052332 8.091733 40 H 7.155461 6.468690 7.561421 2.809079 5.629086 41 H 3.371488 5.128961 4.060068 3.180577 4.515076 42 H 3.388359 7.822368 4.617681 6.935595 6.025902 43 H 2.133850 7.911404 3.967276 6.558013 4.529556 44 H 2.788523 5.163078 2.713095 3.618785 2.592112 45 H 4.095020 4.590949 3.806561 2.511060 3.091573 46 H 4.293505 7.293230 6.157287 2.655540 3.062373 47 H 4.447099 8.529561 6.765447 3.931337 2.517696 48 H 3.119438 7.773453 5.643882 3.749572 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711934 2.466506 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877231 10.190186 7.484664 5.566155 42 H 11.068924 12.228637 13.944421 11.701674 9.589288 43 H 9.644346 11.083479 13.086467 11.598454 9.273419 44 H 5.964888 7.004266 8.971408 8.267020 6.075214 45 H 4.825015 5.460610 7.270249 6.604252 4.538315 46 H 5.807131 6.867421 8.445332 6.357602 4.010991 47 H 5.388786 6.974131 8.871873 7.525345 5.128726 48 H 6.710644 8.108239 9.922750 8.076018 5.683268 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947203 4.492616 0.000000 45 H 4.550990 7.164389 6.059833 1.779224 0.000000 46 H 3.530332 6.492389 6.135795 4.755700 4.369867 47 H 4.901907 6.921625 6.028561 4.926379 4.844845 48 H 3.519748 5.195808 4.634678 4.446657 4.748144 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926586980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000006 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3092 1478. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000245 -0.000004157 -0.000002095 2 9 -0.000001160 -0.000001835 -0.000000561 3 9 0.000002023 0.000004333 0.000001476 4 8 0.000000799 0.000001235 0.000000262 5 7 -0.000003022 0.000001346 0.000001313 6 7 -0.000002700 0.000001581 0.000001840 7 7 -0.000004202 0.000003120 0.000003024 8 7 0.000000774 -0.000001403 -0.000000878 9 7 0.000001178 0.000001519 0.000000381 10 6 -0.000003700 0.000003464 0.000002640 11 6 -0.000003482 0.000001754 0.000001976 12 6 -0.000001982 -0.000000524 0.000000401 13 6 -0.000000153 0.000000106 0.000000096 14 6 0.000001079 -0.000001508 -0.000000991 15 6 0.000002792 -0.000001131 -0.000001401 16 6 0.000000236 -0.000002259 -0.000001401 17 6 -0.000000061 -0.000003940 -0.000001935 18 6 0.000000385 -0.000002217 -0.000001064 19 6 0.000000980 0.000000957 -0.000000012 20 6 0.000000592 -0.000001420 -0.000000808 21 6 -0.000000148 -0.000002199 -0.000001089 22 6 0.000000180 -0.000001496 -0.000000795 23 6 0.000000913 0.000000082 -0.000000129 24 6 0.000001539 0.000000867 0.000000040 25 6 0.000001512 0.000000068 -0.000000384 26 6 0.000000256 0.000000689 0.000000221 27 6 0.000001135 0.000002187 0.000000747 28 6 0.000001026 0.000002841 0.000001111 29 6 0.000000655 0.000001871 0.000000658 30 6 -0.000000171 0.000000249 0.000000250 31 6 -0.000000442 -0.000000209 -0.000000055 32 1 -0.000004048 0.000004147 0.000003317 33 1 -0.000003445 0.000001334 0.000001788 34 1 0.000000680 0.000000847 0.000000224 35 1 0.000000326 -0.000002451 -0.000001321 36 1 -0.000000224 -0.000004850 -0.000002307 37 1 -0.000000874 -0.000003375 -0.000001421 38 1 -0.000000558 -0.000002039 -0.000000856 39 1 0.000002288 0.000002093 0.000000320 40 1 0.000002010 0.000000729 -0.000000308 41 1 0.000001493 0.000003030 0.000001028 42 1 0.000000730 0.000002353 0.000000960 43 1 -0.000000724 -0.000000522 -0.000000018 44 1 -0.000002604 -0.000001262 0.000000154 45 1 -0.000002169 -0.000000779 0.000000353 46 1 0.000003444 -0.000000195 -0.000001172 47 1 0.000003481 -0.000002250 -0.000002208 48 1 0.000003117 -0.000000778 -0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004850 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000102 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 33 DE= 4.14D-11 DEPred=-1.01D-11 R=-4.12D+00 Trust test=-4.12D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00273 0.00362 0.00507 0.00696 Eigenvalues --- 0.00998 0.01067 0.01198 0.01303 0.01640 Eigenvalues --- 0.01690 0.01811 0.01915 0.02099 0.02103 Eigenvalues --- 0.02152 0.02160 0.02190 0.02197 0.02202 Eigenvalues --- 0.02211 0.02216 0.02223 0.02234 0.02243 Eigenvalues --- 0.02249 0.02266 0.02271 0.02302 0.02410 Eigenvalues --- 0.02486 0.02555 0.02952 0.03523 0.04596 Eigenvalues --- 0.04800 0.04989 0.05378 0.05562 0.05618 Eigenvalues --- 0.05671 0.05900 0.06534 0.06730 0.06993 Eigenvalues --- 0.07465 0.08269 0.08437 0.09449 0.12653 Eigenvalues --- 0.14924 0.15514 0.15838 0.15975 0.15985 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16010 0.16031 0.16239 0.16816 0.17147 Eigenvalues --- 0.18885 0.19386 0.20854 0.22015 0.22174 Eigenvalues --- 0.22811 0.22912 0.23372 0.23598 0.24078 Eigenvalues --- 0.24549 0.24792 0.24866 0.24957 0.25030 Eigenvalues --- 0.25150 0.25299 0.25783 0.26012 0.26636 Eigenvalues --- 0.28534 0.29178 0.29517 0.30554 0.31415 Eigenvalues --- 0.32772 0.33264 0.34111 0.34494 0.34562 Eigenvalues --- 0.34646 0.34722 0.34987 0.35382 0.35482 Eigenvalues --- 0.35489 0.35521 0.35542 0.35588 0.35624 Eigenvalues --- 0.35682 0.35878 0.36119 0.36280 0.36788 Eigenvalues --- 0.38331 0.38748 0.40148 0.42321 0.42523 Eigenvalues --- 0.43033 0.43485 0.45809 0.46015 0.46573 Eigenvalues --- 0.46847 0.46915 0.47120 0.47425 0.47722 Eigenvalues --- 0.48080 0.49320 0.49542 0.50696 0.52378 Eigenvalues --- 0.52983 0.53962 0.54164 0.56147 0.59785 Eigenvalues --- 0.65006 0.66842 1.29785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.43963518D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65092992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 -0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 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2.09316 A59 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 -0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 0.00000 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0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-7.841693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963141 7.935234 6.652525 2 9 0 -2.032127 10.792555 2.892827 3 9 0 2.331549 9.568331 -0.072457 4 8 0 1.107697 8.410895 4.417654 5 7 0 1.139579 11.153879 5.063900 6 7 0 2.169589 10.877942 5.888346 7 7 0 2.735934 12.511912 4.433112 8 7 0 -0.479085 7.355669 6.488456 9 7 0 3.707025 4.240097 12.055726 10 6 0 3.099807 11.716776 5.474151 11 6 0 1.497508 12.123506 4.200609 12 6 0 -0.086625 10.387383 5.130824 13 6 0 -0.046789 9.169958 4.171860 14 6 0 -1.327746 8.298830 4.358220 15 6 0 -1.293921 7.069412 3.440522 16 6 0 -1.458084 7.853050 5.791282 17 6 0 -2.195111 7.250861 8.028197 18 6 0 -0.874509 7.014117 7.766945 19 6 0 2.935969 4.712592 11.333149 20 6 0 0.108777 6.431310 8.698236 21 6 0 -0.140754 6.387474 10.075646 22 6 0 0.780832 5.822396 10.942788 23 6 0 1.975706 5.298411 10.436274 24 6 0 2.241114 5.346033 9.063882 25 6 0 1.310372 5.910176 8.204072 26 6 0 0.049452 9.668486 2.734892 27 6 0 1.164467 9.370407 1.952913 28 6 0 1.249253 9.868036 0.661427 29 6 0 0.262434 10.663481 0.101315 30 6 0 -0.854617 10.967647 0.872853 31 6 0 -0.938850 10.468357 2.161507 32 1 0 4.072588 11.761428 5.942205 33 1 0 0.829827 12.506580 3.440811 34 1 0 1.008750 8.009118 5.298370 35 1 0 -2.196721 8.914542 4.111010 36 1 0 -2.751904 7.043240 8.929657 37 1 0 -1.053372 6.814351 10.477939 38 1 0 0.587649 5.791433 12.009066 39 1 0 3.170199 4.940043 8.680014 40 1 0 1.505383 5.945490 7.138525 41 1 0 1.961449 8.760597 2.358352 42 1 0 0.373067 11.032142 -0.911276 43 1 0 -1.659551 11.585378 0.492324 44 1 0 -0.930289 11.037333 4.891358 45 1 0 -0.179714 10.045048 6.163224 46 1 0 -0.401000 6.477146 3.649903 47 1 0 -2.177277 6.448368 3.604670 48 1 0 -1.274150 7.375562 2.392157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813149 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668257 4.225624 4.795682 0.000000 5 N 5.451212 3.860548 5.506080 2.818264 0.000000 6 N 5.965603 5.160895 6.105119 3.062168 1.347877 7 N 7.638798 5.297459 5.397068 4.412453 2.188721 8 N 2.556042 5.210822 7.472690 2.814178 4.367588 9 N 9.345573 12.642440 13.318214 9.082522 10.162568 10 C 7.242097 5.818434 5.997574 4.001692 2.080301 11 C 6.591730 3.992499 5.048132 3.739324 1.346686 12 C 4.074672 2.992954 5.795907 2.416925 1.447609 13 C 4.022854 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884978 2.438744 3.838877 15 C 3.721949 3.834933 5.632907 2.919269 5.023957 16 C 1.735999 4.167884 7.189363 2.963322 4.262911 17 C 1.717763 6.240367 9.564617 5.028940 5.927964 18 C 2.540231 6.274846 8.846413 4.134958 5.338598 19 C 8.191042 11.527661 12.410937 8.052583 9.166279 20 C 3.985398 7.570119 9.576359 4.820786 6.047611 21 C 4.698850 8.635678 10.918522 6.137242 7.033880 22 C 6.073531 9.870010 11.737648 7.027414 7.944478 23 C 6.757352 10.156374 11.348668 6.831162 7.990495 24 C 6.293081 9.274002 10.065220 5.680268 7.137527 25 C 4.977054 7.951053 9.106362 4.542206 6.114431 26 C 5.237149 2.370959 3.619282 2.352255 2.969688 27 C 6.417415 3.622727 2.345928 2.645531 3.586032 28 C 7.574513 4.074474 1.341555 4.031444 4.587722 29 C 7.795256 3.615827 2.347507 4.941599 5.063311 30 C 6.859009 2.344670 3.606016 4.790957 4.645038 31 C 5.539288 1.354691 4.061545 3.675827 3.635065 32 H 8.040261 6.892384 6.634534 4.726617 3.121390 33 H 6.752697 3.380673 4.819909 4.219724 2.135454 34 H 4.197036 4.772955 5.746888 0.973076 3.156202 35 H 2.829442 2.244548 6.199521 3.356616 4.129592 36 H 2.454711 7.142742 10.642163 6.093043 6.854566 37 H 4.420112 8.620789 11.417222 6.629195 7.276837 38 H 6.774697 10.722885 12.777689 8.047457 8.791802 39 H 7.120375 9.736921 9.936304 5.870983 7.470707 40 H 4.915586 7.350780 8.112076 3.693171 5.618291 41 H 6.585798 4.512556 2.588095 2.256526 3.704492 42 H 8.827922 4.507056 2.584959 5.983989 6.025371 43 H 7.278116 2.555346 4.507364 5.757015 5.377790 44 H 4.105754 2.295232 6.118579 3.357970 2.080314 45 H 3.526783 3.832192 6.739244 2.715676 2.044150 46 H 4.207888 4.675093 5.556817 2.570018 5.122949 47 H 3.481059 4.404514 6.601889 3.911970 5.939084 48 H 4.616996 3.535680 4.887087 3.293592 5.219193 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447697 6.414641 0.000000 9 N 9.190281 11.290270 7.630518 0.000000 10 C 1.319282 1.359562 5.732062 9.979307 0.000000 11 C 2.202630 1.318566 5.645656 11.346055 2.086792 12 C 2.430019 3.601010 3.344918 10.006756 3.469656 13 C 3.282661 4.356657 2.974078 10.027462 4.252448 14 C 4.607001 5.853987 2.479451 10.053548 5.703585 15 C 5.700232 6.844397 3.167933 10.355493 6.711072 16 C 4.724342 6.414001 1.300722 8.886790 5.983588 17 C 6.065087 8.057202 2.307928 7.753766 7.382663 18 C 5.265435 7.373974 1.381142 6.861434 6.570167 19 C 8.261039 10.415370 6.489954 1.157538 9.133088 20 C 5.649333 7.878258 2.466404 5.387165 6.875837 21 C 6.560143 8.810351 3.730926 4.830873 7.750900 22 C 7.282485 9.536663 4.876413 3.507834 8.368235 23 C 7.200862 9.415440 5.083658 2.596174 8.190340 24 C 6.378962 8.546268 4.250993 3.510430 7.362736 25 C 5.547931 7.735327 2.869660 4.834082 6.661167 26 C 3.987736 4.264529 4.440463 11.389609 4.582979 27 C 4.332500 4.299994 5.227960 11.612558 4.652967 28 C 5.402556 4.840032 6.576732 12.943894 5.477655 29 C 6.096963 5.319714 7.230977 14.001179 6.166643 30 C 5.857391 5.286989 6.687480 13.824802 6.113151 31 C 4.870265 4.779158 5.350018 12.580578 5.370560 32 H 2.098774 2.151100 6.358209 9.699443 1.080449 33 H 3.230766 2.148938 6.126440 12.281277 3.148186 34 H 3.150519 4.899693 2.014187 8.194392 4.260299 35 H 5.106714 6.113584 3.321536 10.946376 6.145232 36 H 6.940865 8.957771 3.350043 7.703745 8.247726 37 H 6.925649 9.130224 4.066794 5.637160 8.143744 38 H 8.114082 10.352538 5.836257 3.484154 9.172009 39 H 6.637265 8.692409 4.894431 3.489060 7.497108 40 H 5.131589 7.207733 2.519784 5.651058 6.214505 41 H 4.121569 4.356240 4.998778 10.840711 4.443316 42 H 7.034638 6.027881 8.306542 15.013004 6.976928 43 H 6.654309 5.975664 7.432195 14.712768 6.891107 44 H 3.260159 3.978136 4.038434 10.910328 4.128313 45 H 2.507687 4.192816 2.725464 9.139243 3.744964 46 H 5.566468 6.846326 2.972420 9.619673 6.560279 47 H 6.612983 7.848091 3.467459 10.531943 7.687568 48 H 6.029041 6.828496 4.172791 11.314937 6.890307 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333036 1.550266 0.000000 14 C 4.757630 2.549382 1.560271 0.000000 15 C 5.823545 3.914539 2.549997 1.534530 0.000000 16 C 5.431626 2.956340 2.519629 1.506444 2.483367 17 C 7.213081 4.762169 4.813477 3.913986 4.678870 18 C 6.667164 4.353024 4.272869 3.670874 4.347057 19 C 10.385757 8.933542 8.947012 8.926926 9.259597 20 C 7.386360 5.330583 5.292681 4.938316 5.478895 21 C 8.372696 6.360304 6.527308 6.144200 6.769026 22 C 9.256058 7.441137 7.598461 7.344070 7.883125 23 C 9.257112 7.635355 7.636900 7.540427 7.922591 24 C 8.374874 6.804595 6.617309 6.602955 6.862120 25 C 7.393795 5.607302 5.359739 5.239839 5.551359 26 C 3.205046 2.505159 1.524030 2.531368 3.009609 27 C 3.569679 3.563508 2.535950 3.625590 3.681199 28 C 4.204116 4.693592 3.806596 4.771752 4.692909 29 C 4.523416 5.049162 4.346903 5.122645 5.146832 30 C 4.235854 4.365413 3.842878 4.415225 4.688512 31 C 3.582360 3.090257 2.554042 3.111854 3.648942 32 H 3.129743 4.454817 5.178716 6.607738 7.554657 33 H 1.081590 2.861298 3.526462 4.816837 5.837217 34 H 4.286275 2.623750 1.931512 2.535159 3.104343 35 H 4.894160 2.767993 2.165906 1.093312 2.160811 36 H 8.138212 5.719977 5.871730 4.950027 5.679525 37 H 8.608077 6.503291 6.806522 6.303167 7.046146 38 H 10.094305 8.299856 8.557964 8.275942 8.865297 39 H 8.629317 7.271669 6.968834 7.084551 7.205197 40 H 6.841001 5.127940 4.648390 4.614642 4.772267 41 H 3.862423 3.811515 2.736678 3.877049 3.824739 42 H 5.346664 6.093768 5.429759 6.175059 6.117207 43 H 4.899793 5.042318 4.687668 5.084943 5.405507 44 H 2.747927 1.091580 2.187542 2.818085 4.240466 45 H 3.314350 1.091654 2.179216 2.761393 4.184373 46 H 5.982391 4.193079 2.765708 2.163124 1.091755 47 H 6.787222 4.713365 3.502533 2.171118 1.092226 48 H 5.787535 4.240469 2.809557 2.172717 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430972 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026198 2.502235 3.721930 1.400517 22 C 5.972798 4.403589 3.774432 2.455333 2.420837 23 C 6.316094 5.196788 4.265289 1.438636 2.790997 24 C 5.538872 4.937723 3.764526 2.456348 2.420410 25 C 4.154595 3.757230 2.486658 3.723962 1.399860 26 C 3.861346 6.237150 5.763760 10.335516 6.785594 27 C 4.890114 7.258671 6.596399 10.621783 7.433178 28 C 6.140461 8.542982 7.946295 11.971185 8.814878 29 C 6.575289 8.973347 8.565768 12.989032 9.583419 30 C 5.852848 8.173760 7.947282 12.763700 9.096323 31 C 4.503854 6.807975 6.584592 11.500525 7.753973 32 H 6.773959 7.998789 7.095097 8.946523 7.191499 33 H 5.693381 7.603745 7.196342 11.290309 8.066556 34 H 2.520434 4.276872 3.260453 7.141415 3.854674 35 H 2.120298 4.255841 4.327322 9.806130 5.703016 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817410 2.737763 2.724223 4.589512 2.159782 38 H 6.862661 5.071588 4.650640 2.671212 3.405930 39 H 6.184770 5.878035 4.636286 2.673148 3.405366 40 H 3.773060 4.023576 2.683424 4.600162 2.149239 41 H 4.929691 7.190510 6.351829 9.893585 7.003720 42 H 7.640944 10.040309 9.644298 14.015389 10.657402 43 H 6.484583 8.710008 8.627446 13.633689 9.850298 44 H 3.350834 5.077096 4.945541 9.820742 6.065263 45 H 2.564650 3.917580 3.498743 8.054235 4.423642 46 H 2.756092 4.794468 4.178826 8.560449 5.074213 47 H 2.696598 4.495765 4.397933 9.428022 5.583077 48 H 3.437423 5.712150 5.401731 10.235128 6.524624 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042878 9.093783 9.061969 7.971392 6.754757 27 C 8.751016 9.672301 9.444928 8.241397 7.146431 28 C 10.132816 11.058618 10.814659 9.593411 8.518209 29 C 10.859746 11.884544 11.769904 10.607451 9.452341 30 C 10.304319 11.425931 11.472139 10.405721 9.165804 31 C 8.940032 10.082320 10.183062 9.164778 7.896113 32 H 7.982291 8.432888 8.146420 7.365898 6.854417 33 H 9.077804 10.047905 10.109760 9.213256 8.150590 34 H 5.174307 6.057488 5.889057 4.773868 3.597171 35 H 6.796320 8.068481 8.396101 7.547156 6.170824 36 H 2.925992 4.245396 5.259717 5.275297 4.279298 37 H 1.084867 2.136438 3.387495 3.874166 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343117 9.149833 8.788615 7.530046 6.536149 42 H 11.939407 12.954790 12.814485 11.632936 10.497745 43 H 11.007498 12.181118 12.313536 11.296734 10.024940 44 H 7.008666 8.169658 8.492710 7.736837 6.502490 45 H 5.355970 6.449626 6.740575 6.029508 4.845883 46 H 6.431637 7.416981 7.286493 6.129547 4.898031 47 H 6.784149 7.936639 8.077158 7.109172 5.797228 48 H 7.829235 8.930206 8.920983 7.809480 6.527286 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554537 5.485307 6.280348 7.059657 7.113773 33 H 3.026894 3.487320 3.855232 3.856317 3.435123 34 H 3.200808 3.615168 5.001466 5.883198 5.640056 35 H 2.739968 4.020296 4.968251 5.018355 4.062283 36 H 7.287978 8.332384 9.610014 10.006598 9.160390 37 H 8.325688 9.172148 10.535226 11.145469 10.466472 38 H 10.066355 10.689620 12.075816 12.870010 12.364811 39 H 8.212290 8.300902 9.605878 10.714799 10.652836 40 H 5.947471 6.223893 7.576593 8.563100 8.369606 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735687 3.975060 4.899998 4.950441 4.019821 45 H 3.456555 4.470869 5.687095 6.109393 5.412458 46 H 3.350344 3.701543 4.811700 5.527931 5.299280 47 H 4.010485 4.736440 5.665502 5.999405 5.443907 48 H 2.669623 3.181068 3.946570 4.291790 3.922673 31 32 33 34 35 31 C 0.000000 32 H 6.409386 0.000000 33 H 2.986502 4.162658 0.000000 34 H 4.436318 4.886866 4.869261 0.000000 35 H 2.792336 7.124764 4.744670 3.536193 0.000000 36 H 7.799131 8.818155 8.532544 5.316172 5.198976 37 H 9.084488 8.445231 9.244949 5.701557 6.801164 38 H 11.008099 9.197415 10.888840 7.080176 8.937886 39 H 9.483537 7.405485 9.496267 5.052385 8.091741 40 H 7.155509 6.468915 7.561571 2.809159 5.629093 41 H 3.371487 5.128928 4.060132 3.180576 4.515073 42 H 3.388359 7.822309 4.617712 6.935595 6.025894 43 H 2.133850 7.911359 3.967264 6.558014 4.529548 44 H 2.788529 5.163078 2.713076 3.618787 2.592110 45 H 4.095024 4.590956 3.806553 2.511061 3.091592 46 H 4.293527 7.293235 6.157331 2.655519 3.062374 47 H 4.447103 8.529566 6.765460 3.931327 2.517691 48 H 3.119455 7.773433 5.643911 3.749547 2.484764 36 37 38 39 40 36 H 0.000000 37 H 2.309671 0.000000 38 H 4.711942 2.466508 0.000000 39 H 6.289441 4.958238 4.298490 0.000000 40 H 4.747390 4.295793 4.958644 2.481678 0.000000 41 H 8.267229 8.877202 10.190169 7.484726 5.566226 42 H 11.068909 12.228603 13.944401 11.701730 9.589341 43 H 9.644316 11.083441 13.086445 11.598501 9.273463 44 H 5.964807 7.004186 8.971364 8.267096 6.075288 45 H 4.824953 5.460536 7.270210 6.604334 4.538407 46 H 5.807152 6.867414 8.445309 6.357528 4.010915 47 H 5.388837 6.974163 8.871880 7.525269 5.128646 48 H 6.710671 8.108241 9.922736 8.075961 5.683214 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467863 5.947212 4.492624 0.000000 45 H 4.550983 7.164389 6.059838 1.779223 0.000000 46 H 3.530357 6.492421 6.135820 4.755698 4.369860 47 H 4.901914 6.921633 6.028566 4.926372 4.844849 48 H 3.519739 5.195823 4.634700 4.446663 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367033 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922017144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000014 0.000024 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2910 2775. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3024 2458. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 -0.000004346 -0.000002126 2 9 -0.000001181 -0.000001779 -0.000000554 3 9 0.000001974 0.000004336 0.000001495 4 8 0.000000746 0.000001266 0.000000424 5 7 -0.000003235 0.000001338 0.000001429 6 7 -0.000002793 0.000002099 0.000001778 7 7 -0.000003884 0.000002815 0.000002840 8 7 0.000000646 -0.000001248 -0.000000939 9 7 0.000001099 0.000001619 0.000000267 10 6 -0.000003450 0.000003420 0.000002973 11 6 -0.000003820 0.000001532 0.000002035 12 6 -0.000001852 -0.000000484 0.000000305 13 6 -0.000000299 0.000000122 -0.000000035 14 6 0.000001209 -0.000001444 -0.000000968 15 6 0.000002787 -0.000001100 -0.000001394 16 6 0.000000683 -0.000002337 -0.000001195 17 6 0.000000041 -0.000003952 -0.000001834 18 6 0.000000467 -0.000002231 -0.000001217 19 6 0.000001299 0.000000705 0.000000341 20 6 0.000000610 -0.000001462 -0.000000915 21 6 -0.000000105 -0.000002246 -0.000001181 22 6 -0.000000043 -0.000001476 -0.000000837 23 6 0.000000861 0.000000138 -0.000000260 24 6 0.000001531 0.000001004 -0.000000074 25 6 0.000001314 0.000000175 -0.000000349 26 6 0.000000310 0.000000527 0.000000175 27 6 0.000001053 0.000002148 0.000000842 28 6 0.000001002 0.000002849 0.000001052 29 6 0.000000798 0.000001859 0.000000626 30 6 -0.000000233 0.000000250 0.000000335 31 6 -0.000000457 -0.000000256 -0.000000080 32 1 -0.000003979 0.000004189 0.000003338 33 1 -0.000003447 0.000001377 0.000001696 34 1 0.000000624 0.000000830 0.000000177 35 1 0.000000321 -0.000002371 -0.000001345 36 1 -0.000000298 -0.000004843 -0.000002296 37 1 -0.000000934 -0.000003433 -0.000001406 38 1 -0.000000573 -0.000002105 -0.000000821 39 1 0.000002349 0.000002142 0.000000336 40 1 0.000002059 0.000000782 -0.000000282 41 1 0.000001482 0.000003056 0.000000996 42 1 0.000000714 0.000002352 0.000000957 43 1 -0.000000732 -0.000000511 -0.000000037 44 1 -0.000002655 -0.000001223 0.000000165 45 1 -0.000002093 -0.000000861 0.000000285 46 1 0.000003438 -0.000000167 -0.000001165 47 1 0.000003466 -0.000002285 -0.000002189 48 1 0.000003116 -0.000000769 -0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000083 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 34 DE= 1.55D-11 DEPred=-7.84D-11 R=-1.97D-01 Trust test=-1.97D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00280 0.00298 0.00386 0.00689 Eigenvalues --- 0.00993 0.01094 0.01205 0.01330 0.01634 Eigenvalues --- 0.01680 0.01812 0.01914 0.02099 0.02103 Eigenvalues --- 0.02152 0.02160 0.02190 0.02199 0.02204 Eigenvalues --- 0.02211 0.02218 0.02223 0.02234 0.02239 Eigenvalues --- 0.02248 0.02267 0.02271 0.02300 0.02415 Eigenvalues --- 0.02485 0.02522 0.02953 0.03527 0.04555 Eigenvalues --- 0.04802 0.04985 0.05425 0.05565 0.05653 Eigenvalues --- 0.05681 0.05911 0.06548 0.06828 0.07093 Eigenvalues --- 0.07661 0.08268 0.08493 0.09553 0.12728 Eigenvalues --- 0.15068 0.15526 0.15897 0.15980 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16010 0.16029 0.16255 0.16793 0.17058 Eigenvalues --- 0.18905 0.19841 0.21072 0.22015 0.22146 Eigenvalues --- 0.22748 0.22924 0.23438 0.23606 0.24121 Eigenvalues --- 0.24541 0.24788 0.24877 0.24964 0.25033 Eigenvalues --- 0.25153 0.25375 0.25908 0.26147 0.26564 Eigenvalues --- 0.28786 0.29195 0.29511 0.30544 0.31357 Eigenvalues --- 0.33208 0.33290 0.34146 0.34517 0.34565 Eigenvalues --- 0.34647 0.34714 0.34991 0.35386 0.35490 Eigenvalues --- 0.35494 0.35536 0.35543 0.35591 0.35639 Eigenvalues --- 0.35682 0.35891 0.36129 0.36311 0.36900 Eigenvalues --- 0.38402 0.39110 0.40182 0.42373 0.42517 Eigenvalues --- 0.43034 0.43556 0.45807 0.45978 0.46573 Eigenvalues --- 0.46861 0.46938 0.47176 0.47542 0.47751 Eigenvalues --- 0.48084 0.49546 0.49745 0.50785 0.52511 Eigenvalues --- 0.53023 0.53949 0.54209 0.56247 0.59999 Eigenvalues --- 0.65054 0.67923 1.29854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.27105717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67939 0.32061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 -0.00000 0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 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1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 0.00000 -0.00000 0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 -0.00000 0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 0.00000 -0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 0.00000 -0.00000 0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 -0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 -0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 -0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 -0.00000 0.00000 -0.00000 2.13287 A41 2.16267 -0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 -0.00000 0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 -0.00000 0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 -0.00000 0.00000 2.20443 A48 2.11154 0.00000 -0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 0.00000 -0.00000 0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 -0.00000 0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 0.00000 2.09702 A53 2.08040 0.00000 -0.00000 0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 -0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 -0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 -0.00000 -0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 -0.00000 -0.00000 0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 -0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 -0.00000 -0.00000 0.00000 -0.00000 2.10142 A72 2.06992 -0.00000 -0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 -0.00000 0.00000 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D7 -3.03587 0.00000 -0.00000 0.00000 -0.00000 -3.03587 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08048 -0.00000 -0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 0.00000 -0.00000 -0.00000 -0.00954 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -3.07451 0.00000 0.00000 0.00000 0.00001 -3.07451 D13 0.07308 0.00000 0.00000 0.00000 0.00001 0.07309 D14 -1.58499 -0.00000 -0.00001 0.00000 -0.00000 -1.58499 D15 2.56041 0.00000 -0.00001 0.00000 -0.00000 2.56041 D16 0.50613 -0.00000 -0.00001 0.00001 -0.00000 0.50612 D17 1.47267 -0.00000 -0.00001 0.00000 -0.00001 1.47266 D18 -0.66512 -0.00000 -0.00001 0.00000 -0.00001 -0.66513 D19 -2.71940 -0.00000 -0.00001 0.00000 -0.00001 -2.71942 D20 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00356 D21 3.13140 0.00000 -0.00000 -0.00000 -0.00000 3.13140 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13675 0.00000 0.00000 -0.00000 -0.00000 -3.13675 D24 0.00676 -0.00000 -0.00000 -0.00000 -0.00000 0.00676 D25 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D26 -0.00597 0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D27 -3.12798 0.00000 0.00000 0.00000 0.00000 -3.12797 D28 0.01204 0.00000 0.00000 0.00000 0.00000 0.01204 D29 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D30 0.92732 -0.00000 -0.00001 0.00000 -0.00000 0.92732 D31 3.05655 -0.00000 -0.00001 0.00000 -0.00000 3.05655 D32 -1.11110 -0.00000 -0.00001 0.00000 -0.00000 -1.11110 D33 3.05130 -0.00000 -0.00000 0.00000 -0.00000 3.05130 D34 -1.10265 -0.00000 -0.00000 0.00000 -0.00000 -1.10265 D35 1.01288 -0.00000 -0.00000 0.00000 -0.00000 1.01288 D36 -1.12670 0.00000 -0.00000 0.00000 -0.00000 -1.12670 D37 1.00253 -0.00000 -0.00000 0.00000 -0.00000 1.00253 D38 3.11806 0.00000 -0.00000 0.00000 -0.00000 3.11806 D39 -0.99906 0.00000 -0.00000 -0.00000 -0.00000 -0.99907 D40 1.12397 -0.00000 -0.00000 -0.00000 -0.00001 1.12396 D41 -3.09483 0.00000 -0.00000 -0.00000 -0.00000 -3.09484 D42 -3.11885 0.00000 -0.00000 -0.00000 -0.00000 -3.11885 D43 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0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 -0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 -0.00000 -0.00000 -0.02307 D106 3.10558 -0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 0.00000 -0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D123 -0.01023 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.170575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963152 7.935204 6.652517 2 9 0 -2.032123 10.792567 2.892831 3 9 0 2.331542 9.568320 -0.072459 4 8 0 1.107691 8.410890 4.417653 5 7 0 1.139588 11.153873 5.063902 6 7 0 2.169595 10.877932 5.888350 7 7 0 2.735955 12.511888 4.433107 8 7 0 -0.479087 7.355677 6.488458 9 7 0 3.707037 4.240130 12.055732 10 6 0 3.099821 11.716756 5.474151 11 6 0 1.497525 12.123492 4.200606 12 6 0 -0.086621 10.387384 5.130826 13 6 0 -0.046792 9.169959 4.171861 14 6 0 -1.327752 8.298838 4.358223 15 6 0 -1.293937 7.069423 3.440519 16 6 0 -1.458089 7.853049 5.791283 17 6 0 -2.195121 7.250831 8.028188 18 6 0 -0.874514 7.014109 7.766943 19 6 0 2.935979 4.712617 11.333153 20 6 0 0.108775 6.431310 8.698235 21 6 0 -0.140766 6.387454 10.075643 22 6 0 0.780823 5.822383 10.942786 23 6 0 1.975711 5.298427 10.436276 24 6 0 2.241130 5.346070 9.063887 25 6 0 1.310384 5.910205 8.204076 26 6 0 0.049449 9.668486 2.734893 27 6 0 1.164461 9.370401 1.952913 28 6 0 1.249249 9.868030 0.661426 29 6 0 0.262434 10.663482 0.101317 30 6 0 -0.854615 10.967653 0.872856 31 6 0 -0.938850 10.468363 2.161509 32 1 0 4.072602 11.761402 5.942206 33 1 0 0.829849 12.506567 3.440805 34 1 0 1.008744 8.009116 5.298370 35 1 0 -2.196724 8.914555 4.111019 36 1 0 -2.751917 7.043196 8.929644 37 1 0 -1.053396 6.814310 10.477933 38 1 0 0.587631 5.791406 12.009062 39 1 0 3.170226 4.940102 8.680023 40 1 0 1.505404 5.945534 7.138530 41 1 0 1.961441 8.760587 2.358350 42 1 0 0.373067 11.032143 -0.911275 43 1 0 -1.659545 11.585389 0.492329 44 1 0 -0.930282 11.037338 4.891361 45 1 0 -0.179710 10.045049 6.163226 46 1 0 -0.401016 6.477154 3.649892 47 1 0 -2.177294 6.448381 3.604670 48 1 0 -1.274173 7.375578 2.392156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813167 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668261 4.225625 4.795681 0.000000 5 N 5.451239 3.860550 5.506082 2.818263 0.000000 6 N 5.965626 5.160898 6.105125 3.062170 1.347877 7 N 7.638825 5.297461 5.397060 4.412444 2.188721 8 N 2.556041 5.210822 7.472687 2.814174 4.367580 9 N 9.345573 12.642434 13.318205 9.082515 10.162545 10 C 7.242122 5.818436 5.997575 4.001689 2.080302 11 C 6.591758 3.992500 5.048125 3.739317 1.346685 12 C 4.074698 2.992955 5.795908 2.416925 1.447609 13 C 4.022864 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838877 15 C 3.721934 3.834929 5.632903 2.919271 5.023957 16 C 1.735999 4.167890 7.189361 2.963321 4.262915 17 C 1.717763 6.240381 9.564617 5.028943 5.927985 18 C 2.540230 6.274852 8.846411 4.134958 5.338602 19 C 8.191042 11.527657 12.410929 8.052577 9.166259 20 C 3.985398 7.570120 9.576355 4.820783 6.047606 21 C 4.698849 8.635684 10.918524 6.137246 7.033889 22 C 6.073531 9.870014 11.737648 7.027416 7.944480 23 C 6.757352 10.156371 11.348661 6.831157 7.990478 24 C 6.293082 9.273993 10.065206 5.680255 7.137495 25 C 4.977054 7.951047 9.106349 4.542192 6.114402 26 C 5.237157 2.370959 3.619282 2.352255 2.969690 27 C 6.417419 3.622727 2.345928 2.645530 3.586035 28 C 7.574517 4.074474 1.341556 4.031443 4.587724 29 C 7.795264 3.615827 2.347506 4.941598 5.063313 30 C 6.859020 2.344670 3.606016 4.790957 4.645039 31 C 5.539300 1.354691 4.061545 3.675827 3.635067 32 H 8.040284 6.892387 6.634537 4.726615 3.121391 33 H 6.752727 3.380674 4.819896 4.219715 2.135455 34 H 4.197039 4.772955 5.746888 0.973076 3.156199 35 H 2.829444 2.244550 6.199523 3.356615 4.129589 36 H 2.454710 7.142758 10.642164 6.093047 6.854592 37 H 4.420111 8.620801 11.417230 6.629205 7.276861 38 H 6.774696 10.722892 12.777693 8.047462 8.791811 39 H 7.120376 9.736908 9.936283 5.870964 7.470660 40 H 4.915587 7.350768 8.112055 3.693146 5.618247 41 H 6.585799 4.512556 2.588095 2.256525 3.704494 42 H 8.827930 4.507056 2.584959 5.983988 6.025373 43 H 7.278129 2.555346 4.507364 5.757014 5.377791 44 H 4.105785 2.295233 6.118579 3.357970 2.080315 45 H 3.526812 3.832193 6.739244 2.715676 2.044150 46 H 4.207875 4.675087 5.556804 2.570018 5.122947 47 H 3.481033 4.404514 6.601886 3.911970 5.939084 48 H 4.616981 3.535672 4.887087 3.293598 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447688 6.414630 0.000000 9 N 9.190252 11.290234 7.630518 0.000000 10 C 1.319282 1.359562 5.732051 9.979271 0.000000 11 C 2.202630 1.318566 5.645646 11.346027 2.086793 12 C 2.430019 3.601009 3.344912 10.006742 3.469656 13 C 3.282663 4.356652 2.974075 10.027455 4.252447 14 C 4.607000 5.853983 2.479452 10.053549 5.703583 15 C 5.700234 6.844391 3.167942 10.355507 6.711071 16 C 4.724344 6.414002 1.300721 8.886790 5.983590 17 C 6.065106 8.057223 2.307928 7.753767 7.382682 18 C 5.265438 7.373976 1.381142 6.861435 6.570168 19 C 8.261013 10.415339 6.489955 1.157538 9.133056 20 C 5.649325 7.878249 2.466404 5.387165 6.875827 21 C 6.560151 8.810359 3.730926 4.830874 7.750909 22 C 7.282485 9.536663 4.876413 3.507834 8.368234 23 C 7.200840 9.415414 5.083658 2.596174 8.190314 24 C 6.378922 8.546222 4.250992 3.510431 7.362688 25 C 5.547895 7.735288 2.869659 4.834082 6.661127 26 C 3.987740 4.264525 4.440460 11.389602 4.582981 27 C 4.332506 4.299987 5.227957 11.612550 4.652969 28 C 5.402562 4.840026 6.576729 12.943886 5.477657 29 C 6.096967 5.319710 7.230975 14.001171 6.166645 30 C 5.857395 5.286988 6.687479 13.824794 6.113153 31 C 4.870269 4.779157 5.350017 12.580572 5.370563 32 H 2.098774 2.151100 6.358198 9.699401 1.080449 33 H 3.230766 2.148938 6.126432 12.281252 3.148186 34 H 3.150517 4.899683 2.014183 8.194386 4.260293 35 H 5.106712 6.113581 3.321535 10.946375 6.145230 36 H 6.940890 8.957800 3.350043 7.703746 8.247753 37 H 6.925675 9.130252 4.066795 5.637160 8.143772 38 H 8.114091 10.352549 5.836257 3.484154 9.172019 39 H 6.637208 8.692343 4.894430 3.489060 7.497040 40 H 5.131535 7.207675 2.519783 5.651058 6.214445 41 H 4.121575 4.356231 4.998774 10.840703 4.443317 42 H 7.034642 6.027877 8.306541 15.012996 6.976930 43 H 6.654312 5.975664 7.432195 14.712761 6.891109 44 H 3.260159 3.978139 4.038431 10.910315 4.128314 45 H 2.507685 4.192817 2.725458 9.139229 3.744964 46 H 5.566469 6.846314 2.972433 9.619695 6.560275 47 H 6.612984 7.848085 3.467467 10.531959 7.687566 48 H 6.029046 6.828491 4.172799 11.314954 6.890308 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333031 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823538 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956345 2.519631 1.506444 2.483366 17 C 7.213102 4.762189 4.813484 3.913986 4.678862 18 C 6.667167 4.353029 4.272871 3.670874 4.347058 19 C 10.385733 8.933529 8.947006 8.926927 9.259611 20 C 7.386354 5.330581 5.292680 4.938316 5.478902 21 C 8.372705 6.360313 6.527312 6.144201 6.769029 22 C 9.256059 7.441140 7.598463 7.344071 7.883131 23 C 9.257092 7.635345 7.636896 7.540428 7.922604 24 C 8.374837 6.804574 6.617298 6.602956 6.862136 25 C 7.393763 5.607283 5.359728 5.239839 5.551374 26 C 3.205041 2.505160 1.524030 2.531367 3.009605 27 C 3.569672 3.563509 2.535950 3.625588 3.681194 28 C 4.204110 4.693593 3.806596 4.771751 4.692904 29 C 4.523411 5.049162 4.346903 5.122645 5.146826 30 C 4.235852 4.365414 3.842878 4.415226 4.688506 31 C 3.582358 3.090258 2.554043 3.111854 3.648937 32 H 3.129744 4.454817 5.178716 6.607736 7.554657 33 H 1.081590 2.861298 3.526456 4.816834 5.837208 34 H 4.286267 2.623748 1.931511 2.535159 3.104348 35 H 4.894158 2.767990 2.165905 1.093312 2.160812 36 H 8.138241 5.720001 5.871739 4.950027 5.679514 37 H 8.608104 6.503312 6.806532 6.303169 7.046144 38 H 10.094316 8.299865 8.557969 8.275944 8.865301 39 H 8.629264 7.271639 6.968817 7.084551 7.205218 40 H 6.840952 5.127909 4.648371 4.614642 4.772287 41 H 3.862415 3.811516 2.736678 3.877047 3.824736 42 H 5.346660 6.093769 5.429759 6.175059 6.117202 43 H 4.899793 5.042318 4.687669 5.084943 5.405501 44 H 2.747930 1.091580 2.187542 2.818086 4.240464 45 H 3.314351 1.091654 2.179216 2.761392 4.184373 46 H 5.982380 4.193079 2.765705 2.163124 1.091755 47 H 6.787217 4.713365 3.502532 2.171118 1.092226 48 H 5.787529 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937723 3.764526 2.456348 2.420410 25 C 4.154595 3.757230 2.486658 3.723963 1.399860 26 C 3.861347 6.237157 5.763761 10.335510 6.785593 27 C 4.890113 7.258673 6.596398 10.621776 7.433175 28 C 6.140460 8.542985 7.946294 11.971178 8.814875 29 C 6.575291 8.973353 8.565769 12.989026 9.583417 30 C 5.852850 8.173769 7.947285 12.763694 9.096322 31 C 4.503857 6.807984 6.584595 11.500520 7.753972 32 H 6.773960 7.998808 7.095098 8.946486 7.191488 33 H 5.693385 7.603768 7.196347 11.290288 8.066552 34 H 2.520433 4.276874 3.260452 7.141410 3.854671 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737761 2.724222 4.589512 2.159782 38 H 6.862662 5.071586 4.650640 2.671212 3.405930 39 H 6.184770 5.878036 4.636286 2.673148 3.405366 40 H 3.773060 4.023578 2.683424 4.600162 2.149239 41 H 4.929689 7.190510 6.351826 9.893578 7.003716 42 H 7.640946 10.040314 9.644300 14.015382 10.657400 43 H 6.484587 8.710018 8.627449 13.633683 9.850299 44 H 3.350841 5.077119 4.945549 9.820731 6.065263 45 H 2.564655 3.917604 3.498750 8.054222 4.423641 46 H 2.756093 4.794462 4.178831 8.560469 5.074225 47 H 2.696595 4.495748 4.397931 9.428037 5.583082 48 H 3.437422 5.712142 5.401733 10.235144 6.524632 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042883 9.093785 9.061964 7.971380 6.754746 27 C 8.751019 9.672302 9.444922 8.241384 7.146418 28 C 10.132819 11.058619 10.814653 9.593398 8.518197 29 C 10.859750 11.884546 11.769899 10.607440 9.452331 30 C 10.304324 11.425933 11.472135 10.405711 9.165794 31 C 8.940037 10.082322 10.183058 9.164768 7.896105 32 H 7.982299 8.432886 8.146390 7.365845 6.854372 33 H 9.077815 10.047907 10.109743 9.213223 8.150562 34 H 5.174311 6.057489 5.889052 4.773856 3.597157 35 H 6.796319 8.068480 8.396099 7.547154 6.170822 36 H 2.925991 4.245395 5.259718 5.275299 4.279300 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343120 9.149833 8.788609 7.530032 6.536135 42 H 11.939411 12.954792 12.814479 11.632924 10.497735 43 H 11.007504 12.181121 12.313532 11.296724 10.024931 44 H 7.008676 8.169662 8.492701 7.736818 6.502473 45 H 5.355980 6.449630 6.740565 6.029486 4.845862 46 H 6.431645 7.416993 7.286511 6.129570 4.898052 47 H 6.784146 7.936641 8.077171 7.109191 5.797246 48 H 7.829239 8.930213 8.920996 7.809498 6.527302 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554539 5.485310 6.280351 7.059660 7.113776 33 H 3.026886 3.487309 3.855220 3.856307 3.435118 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739969 4.020297 4.968253 5.018358 4.062286 36 H 7.287986 8.332387 9.610018 10.006605 9.160401 37 H 8.325699 9.172157 10.535236 11.145479 10.466484 38 H 10.066360 10.689625 12.075821 12.870015 12.364817 39 H 8.212273 8.300883 9.605859 10.714781 10.652820 40 H 5.947453 6.223872 7.576574 8.563083 8.369590 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735687 3.975060 4.899998 4.950441 4.019821 45 H 3.456556 4.470870 5.687096 6.109394 5.412458 46 H 3.350334 3.701531 4.811688 5.527919 5.299270 47 H 4.010483 4.736437 5.665499 5.999403 5.443906 48 H 2.669621 3.181068 3.946568 4.291785 3.922666 31 32 33 34 35 31 C 0.000000 32 H 6.409388 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436318 4.886860 4.869253 0.000000 35 H 2.792339 7.124762 4.744669 3.536192 0.000000 36 H 7.799143 8.818181 8.532574 5.316175 5.198978 37 H 9.084499 8.445259 9.244976 5.701566 6.801164 38 H 11.008105 9.197425 10.888852 7.080180 8.937885 39 H 9.483522 7.405408 9.496219 5.052368 8.091739 40 H 7.155494 6.468850 7.561528 2.809133 5.629091 41 H 3.371488 5.128930 4.060120 3.180576 4.515074 42 H 3.388359 7.822312 4.617702 6.935595 6.025898 43 H 2.133850 7.911362 3.967262 6.558013 4.529551 44 H 2.788530 5.163079 2.713081 3.618786 2.592107 45 H 4.095024 4.590956 3.806555 2.511059 3.091588 46 H 4.293518 7.293232 6.157318 2.655525 3.062373 47 H 4.447102 8.529564 6.765455 3.931329 2.517694 48 H 3.119449 7.773436 5.643902 3.749555 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309667 0.000000 38 H 4.711940 2.466507 0.000000 39 H 6.289443 4.958237 4.298490 0.000000 40 H 4.747392 4.295793 4.958643 2.481678 0.000000 41 H 8.267229 8.877211 10.190173 7.484705 5.566203 42 H 11.068916 12.228613 13.944407 11.701711 9.589324 43 H 9.644329 11.083452 13.086451 11.598486 9.273450 44 H 5.964835 7.004207 8.971373 8.267068 6.075262 45 H 4.824980 5.460559 7.270219 6.604303 4.538375 46 H 5.807144 6.867418 8.445319 6.357556 4.010942 47 H 5.388816 6.974152 8.871879 7.525296 5.128673 48 H 6.710660 8.108240 9.922742 8.075983 5.683234 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467863 5.947212 4.492624 0.000000 45 H 4.550983 7.164390 6.059838 1.779224 0.000000 46 H 3.530346 6.492408 6.135810 4.755697 4.369862 47 H 4.901911 6.921631 6.028564 4.926372 4.844850 48 H 3.519743 5.195818 4.634692 4.446660 4.748147 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367029 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923065422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1356 715. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000030 -0.000004280 -0.000002093 2 9 -0.000001169 -0.000001826 -0.000000528 3 9 0.000001937 0.000004344 0.000001540 4 8 0.000000721 0.000001285 0.000000449 5 7 -0.000002827 0.000001012 0.000001456 6 7 -0.000002965 0.000002035 0.000001901 7 7 -0.000004041 0.000003187 0.000002820 8 7 0.000000794 -0.000001363 -0.000001004 9 7 0.000001183 0.000001507 0.000000362 10 6 -0.000003757 0.000003163 0.000002787 11 6 -0.000003426 0.000001852 0.000001940 12 6 -0.000001988 -0.000000388 0.000000417 13 6 0.000000008 0.000000015 0.000000016 14 6 0.000000872 -0.000001569 -0.000001018 15 6 0.000002858 -0.000001170 -0.000001483 16 6 0.000000591 -0.000002143 -0.000001264 17 6 -0.000000009 -0.000003779 -0.000001900 18 6 0.000000349 -0.000002268 -0.000001210 19 6 0.000000895 0.000001019 -0.000000049 20 6 0.000000593 -0.000001438 -0.000000925 21 6 -0.000000135 -0.000002236 -0.000000906 22 6 0.000000191 -0.000001540 -0.000000788 23 6 0.000000944 0.000000068 -0.000000196 24 6 0.000001598 0.000000868 0.000000158 25 6 0.000001566 0.000000077 -0.000000391 26 6 0.000000222 0.000000632 0.000000243 27 6 0.000001026 0.000002250 0.000000791 28 6 0.000001224 0.000002795 0.000000993 29 6 0.000000580 0.000001861 0.000000735 30 6 -0.000000226 0.000000283 0.000000199 31 6 -0.000000386 -0.000000277 -0.000000012 32 1 -0.000004037 0.000004185 0.000003327 33 1 -0.000003488 0.000001318 0.000001717 34 1 0.000000677 0.000000854 0.000000182 35 1 0.000000322 -0.000002443 -0.000001307 36 1 -0.000000260 -0.000004832 -0.000002297 37 1 -0.000000900 -0.000003401 -0.000001426 38 1 -0.000000582 -0.000002054 -0.000000896 39 1 0.000002263 0.000002125 0.000000308 40 1 0.000002016 0.000000741 -0.000000294 41 1 0.000001504 0.000003030 0.000001018 42 1 0.000000732 0.000002359 0.000000929 43 1 -0.000000716 -0.000000521 -0.000000038 44 1 -0.000002594 -0.000001252 0.000000183 45 1 -0.000002166 -0.000000878 0.000000242 46 1 0.000003413 -0.000000198 -0.000001165 47 1 0.000003473 -0.000002250 -0.000002190 48 1 0.000003092 -0.000000758 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004832 RMS 0.000001834 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 0.000000061 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 35 DE= -3.18D-12 DEPred=-2.17D-11 R= 1.47D-01 Trust test= 1.47D-01 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00274 0.00339 0.00492 0.00701 Eigenvalues --- 0.01009 0.01094 0.01217 0.01299 0.01639 Eigenvalues --- 0.01676 0.01812 0.01915 0.02100 0.02106 Eigenvalues --- 0.02152 0.02161 0.02191 0.02197 0.02201 Eigenvalues --- 0.02211 0.02216 0.02223 0.02234 0.02243 Eigenvalues --- 0.02249 0.02268 0.02271 0.02304 0.02424 Eigenvalues --- 0.02486 0.02519 0.02956 0.03532 0.04593 Eigenvalues --- 0.04834 0.05008 0.05396 0.05568 0.05608 Eigenvalues --- 0.05672 0.05893 0.06538 0.06730 0.07028 Eigenvalues --- 0.07473 0.08271 0.08449 0.09478 0.12663 Eigenvalues --- 0.15143 0.15560 0.15858 0.15969 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16011 0.16031 0.16240 0.16843 0.17217 Eigenvalues --- 0.18916 0.19302 0.20986 0.22017 0.22244 Eigenvalues --- 0.22902 0.22979 0.23369 0.23598 0.24145 Eigenvalues --- 0.24556 0.24785 0.24877 0.24961 0.25029 Eigenvalues --- 0.25155 0.25331 0.25905 0.26053 0.26731 Eigenvalues --- 0.28542 0.29207 0.29513 0.30539 0.31313 Eigenvalues --- 0.32995 0.33254 0.34484 0.34552 0.34571 Eigenvalues --- 0.34657 0.34712 0.34980 0.35387 0.35483 Eigenvalues --- 0.35493 0.35540 0.35544 0.35591 0.35618 Eigenvalues --- 0.35686 0.35876 0.36131 0.36328 0.36894 Eigenvalues --- 0.38350 0.39033 0.40131 0.42358 0.42525 Eigenvalues --- 0.43057 0.43561 0.45809 0.46015 0.46563 Eigenvalues --- 0.46925 0.46929 0.47149 0.47430 0.47760 Eigenvalues --- 0.48083 0.49294 0.49578 0.50705 0.52479 Eigenvalues --- 0.53038 0.53930 0.54170 0.56204 0.60022 Eigenvalues --- 0.65014 0.67989 1.29780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.38471816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58265685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94849 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87361 A3 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 -0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00001 -0.00001 1.92823 A29 1.88714 -0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91080 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98748 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0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.859972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.935289 6.652544 2 9 0 -2.032136 10.792536 2.892810 3 9 0 2.331560 9.568333 -0.072451 4 8 0 1.107703 8.410915 4.417665 5 7 0 1.139561 11.153896 5.063901 6 7 0 2.169556 10.877980 5.888371 7 7 0 2.735922 12.511924 4.433117 8 7 0 -0.479083 7.355662 6.488453 9 7 0 3.707014 4.240039 12.055704 10 6 0 3.099779 11.716809 5.474178 11 6 0 1.497501 12.123509 4.200598 12 6 0 -0.086641 10.387395 5.130817 13 6 0 -0.046789 9.169965 4.171859 14 6 0 -1.327740 8.298827 4.358220 15 6 0 -1.293899 7.069402 3.440532 16 6 0 -1.458078 7.853059 5.791285 17 6 0 -2.195094 7.250915 8.028215 18 6 0 -0.874501 7.014134 7.766951 19 6 0 2.935962 4.712546 11.333131 20 6 0 0.108781 6.431311 8.698236 21 6 0 -0.140738 6.387484 10.075649 22 6 0 0.780844 5.822392 10.942785 23 6 0 1.975703 5.298381 10.436262 24 6 0 2.241100 5.345993 9.063868 25 6 0 1.310362 5.910152 8.204064 26 6 0 0.049453 9.668484 2.734889 27 6 0 1.164472 9.370410 1.952916 28 6 0 1.249259 9.868032 0.661427 29 6 0 0.262435 10.663466 0.101308 30 6 0 -0.854621 10.967627 0.872840 31 6 0 -0.938855 10.468343 2.161496 32 1 0 4.072550 11.761475 5.942249 33 1 0 0.829833 12.506566 3.440781 34 1 0 1.008750 8.009130 5.298377 35 1 0 -2.196719 8.914529 4.111002 36 1 0 -2.751883 7.043319 8.929684 37 1 0 -1.053345 6.814381 10.477948 38 1 0 0.587668 5.791437 12.009064 39 1 0 3.170173 4.939982 8.679994 40 1 0 1.505365 5.945457 7.138515 41 1 0 1.961458 8.760609 2.358361 42 1 0 0.373068 11.032122 -0.911286 43 1 0 -1.659558 11.585349 0.492304 44 1 0 -0.930307 11.037339 4.891343 45 1 0 -0.179734 10.045063 6.163217 46 1 0 -0.400974 6.477145 3.649922 47 1 0 -2.177251 6.448352 3.604680 48 1 0 -1.274125 7.375544 2.392165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813127 0.000000 3 F 8.713556 5.416022 0.000000 4 O 4.668247 4.225623 4.795684 0.000000 5 N 5.451168 3.860554 5.506086 2.818259 0.000000 6 N 5.965550 5.160902 6.105147 3.062176 1.347877 7 N 7.638754 5.297473 5.397071 4.412439 2.188721 8 N 2.556042 5.210828 7.472689 2.814180 4.367601 9 N 9.345573 12.642455 13.318210 9.082525 10.162605 10 C 7.242046 5.818444 5.997600 4.001691 2.080302 11 C 6.591692 3.992511 5.048121 3.739307 1.346686 12 C 4.074632 2.992953 5.795909 2.416923 1.447609 13 C 4.022838 2.865364 4.881538 1.403363 2.477730 14 C 2.840873 2.976943 5.884978 2.438745 3.838877 15 C 3.721974 3.834935 5.632908 2.919270 5.023957 16 C 1.735998 4.167881 7.189361 2.963320 4.262903 17 C 1.717763 6.240354 9.564612 5.028930 5.927929 18 C 2.540231 6.274846 8.846410 4.134954 5.338591 19 C 8.191042 11.527675 12.410933 8.052585 9.166313 20 C 3.985398 7.570124 9.576356 4.820784 6.047619 21 C 4.698851 8.635684 10.918515 6.137235 7.033880 22 C 6.073532 9.870020 11.737641 7.027409 7.944488 23 C 6.757352 10.156386 11.348664 6.831164 7.990523 24 C 6.293082 9.274014 10.065220 5.680276 7.137567 25 C 4.977054 7.951062 9.106362 4.542214 6.114463 26 C 5.237136 2.370959 3.619282 2.352256 2.969693 27 C 6.417407 3.622727 2.345928 2.645532 3.586038 28 C 7.574506 4.074474 1.341555 4.031446 4.587729 29 C 7.795247 3.615827 2.347507 4.941600 5.063319 30 C 6.858996 2.344670 3.606016 4.790958 4.645046 31 C 5.539272 1.354691 4.061545 3.675828 3.635072 32 H 8.040206 6.892396 6.634571 4.726619 3.121390 33 H 6.752667 3.380686 4.819875 4.219700 2.135454 34 H 4.197023 4.772954 5.746889 0.973076 3.156207 35 H 2.829439 2.244547 6.199520 3.356616 4.129594 36 H 2.454710 7.142724 10.642157 6.093032 6.854521 37 H 4.420114 8.620793 11.417213 6.629184 7.276822 38 H 6.774698 10.722894 12.777680 8.047449 8.791806 39 H 7.120375 9.736935 9.936306 5.870997 7.470759 40 H 4.915586 7.350789 8.112080 3.693188 5.618334 41 H 6.585792 4.512556 2.588096 2.256528 3.704495 42 H 8.827914 4.507057 2.584959 5.983990 6.025379 43 H 7.278102 2.555346 4.507364 5.757015 5.377798 44 H 4.105713 2.295232 6.118579 3.357969 2.080316 45 H 3.526733 3.832189 6.739245 2.715674 2.044149 46 H 4.207912 4.675095 5.556820 2.570020 5.122947 47 H 3.481099 4.404515 6.601890 3.911971 5.939083 48 H 4.617018 3.535684 4.887087 3.293592 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447708 6.414647 0.000000 9 N 9.190322 11.290303 7.630517 0.000000 10 C 1.319282 1.359562 5.732069 9.979344 0.000000 11 C 2.202630 1.318566 5.645665 11.346089 2.086793 12 C 2.430018 3.601010 3.344935 10.006790 3.469656 13 C 3.282669 4.356653 2.974084 10.027472 4.252451 14 C 4.607003 5.853986 2.479449 10.053544 5.703586 15 C 5.700238 6.844394 3.167916 10.355463 6.711075 16 C 4.724331 6.413991 1.300722 8.886789 5.983576 17 C 6.065039 8.057163 2.307928 7.753767 7.382614 18 C 5.265420 7.373961 1.381142 6.861434 6.570149 19 C 8.261075 10.415398 6.489954 1.157538 9.133119 20 C 5.649336 7.878259 2.466404 5.387165 6.875835 21 C 6.560130 8.810341 3.730928 4.830873 7.750883 22 C 7.282485 9.536664 4.876413 3.507834 8.368231 23 C 7.200890 9.415460 5.083658 2.596173 8.190363 24 C 6.379010 8.546302 4.250991 3.510430 7.362778 25 C 5.547970 7.735352 2.869658 4.834081 6.661199 26 C 3.987752 4.264533 4.440466 11.389616 4.582993 27 C 4.332524 4.299995 5.227961 11.612559 4.652986 28 C 5.402582 4.840039 6.576732 12.943895 5.477680 29 C 6.096985 5.319728 7.230978 14.001183 6.166667 30 C 5.857409 5.287005 6.687483 13.824811 6.113172 31 C 4.870279 4.779170 5.350021 12.580589 5.370576 32 H 2.098774 2.151100 6.358214 9.699481 1.080449 33 H 3.230766 2.148938 6.126449 12.281308 3.148186 34 H 3.150534 4.899689 2.014187 8.194397 4.260305 35 H 5.106715 6.113588 3.321538 10.946379 6.145235 36 H 6.940805 8.957721 3.350043 7.703747 8.247665 37 H 6.925615 9.130199 4.066797 5.637159 8.143707 38 H 8.114072 10.352532 5.836258 3.484154 9.171994 39 H 6.637334 8.692459 4.894429 3.489059 7.497172 40 H 5.131646 7.207770 2.519780 5.651058 6.214554 41 H 4.121594 4.356233 4.998777 10.840709 4.443333 42 H 7.034662 6.027896 8.306543 15.013008 6.976954 43 H 6.654324 5.975683 7.432198 14.712779 6.891127 44 H 3.260155 3.978142 4.038453 10.910366 4.128313 45 H 2.507679 4.192816 2.725484 9.139283 3.744959 46 H 5.566474 6.846319 2.972398 9.619634 6.560280 47 H 6.612986 7.848088 3.467439 10.531905 7.687569 48 H 6.029051 6.828497 4.172776 11.314907 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527629 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757629 2.549382 1.560271 0.000000 15 C 5.823540 3.914539 2.549998 1.534530 0.000000 16 C 5.431619 2.956335 2.519626 1.506444 2.483368 17 C 7.213050 4.762142 4.813465 3.913986 4.678882 18 C 6.667157 4.353023 4.272867 3.670872 4.347051 19 C 10.385787 8.933573 8.947021 8.926922 9.259569 20 C 7.386366 5.330597 5.292684 4.938313 5.478880 21 C 8.372695 6.360312 6.527308 6.144200 6.769015 22 C 9.256066 7.441153 7.598464 7.344069 7.883108 23 C 9.257135 7.635383 7.636909 7.540424 7.922566 24 C 8.374906 6.804630 6.617321 6.602951 6.862089 25 C 7.393820 5.607332 5.359750 5.239835 5.551331 26 C 3.205042 2.505160 1.524030 2.531368 3.009610 27 C 3.569669 3.563509 2.535950 3.625590 3.681199 28 C 4.204109 4.693593 3.806597 4.771752 4.692911 29 C 4.523417 5.049162 4.346902 5.122644 5.146833 30 C 4.235861 4.365413 3.842878 4.415225 4.688514 31 C 3.582366 3.090257 2.554042 3.111853 3.648944 32 H 3.129743 4.454816 5.178722 6.607739 7.554662 33 H 1.081590 2.861299 3.526450 4.816833 5.837207 34 H 4.286270 2.623757 1.931513 2.535154 3.104331 35 H 4.894165 2.767993 2.165906 1.093312 2.160812 36 H 8.138172 5.719943 5.871716 4.950027 5.679541 37 H 8.608065 6.503288 6.806518 6.303169 7.046143 38 H 10.094309 8.299868 8.557965 8.275942 8.865283 39 H 8.629361 7.271712 6.968850 7.084546 7.205160 40 H 6.841034 5.127976 4.648406 4.614636 4.772233 41 H 3.862408 3.811516 2.736678 3.877048 3.824739 42 H 5.346666 6.093769 5.429758 6.175058 6.117209 43 H 4.899805 5.042317 4.687668 5.084942 5.405509 44 H 2.747936 1.091580 2.187543 2.818088 4.240469 45 H 3.314352 1.091654 2.179215 2.761390 4.184369 46 H 5.982382 4.193079 2.765709 2.163124 1.091754 47 H 6.787219 4.713365 3.502533 2.171117 1.092226 48 H 5.787531 4.240469 2.809557 2.172717 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430972 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738375 6.610107 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229631 0.000000 21 C 4.715831 3.026198 2.502236 3.721930 1.400517 22 C 5.972799 4.403589 3.774432 2.455333 2.420837 23 C 6.316093 5.196789 4.265289 1.438636 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420411 25 C 4.154594 3.757231 2.486658 3.723962 1.399860 26 C 3.861343 6.237141 5.763758 10.335522 6.785595 27 C 4.890112 7.258664 6.596396 10.621784 7.433177 28 C 6.140459 8.542976 7.946292 11.971185 8.814876 29 C 6.575287 8.973339 8.565765 12.989036 9.583419 30 C 5.852845 8.173751 7.947280 12.763708 9.096324 31 C 4.503851 6.807964 6.584590 11.500534 7.753975 32 H 6.773946 7.998735 7.095075 8.946554 7.191493 33 H 5.693376 7.603723 7.196340 11.290337 8.066565 34 H 2.520428 4.276859 3.260446 7.141419 3.854672 35 H 2.120298 4.255840 4.327323 9.806132 5.703018 36 H 3.489865 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737763 2.724224 4.589512 2.159782 38 H 6.862663 5.071588 4.650640 2.671212 3.405930 39 H 6.184768 5.878037 4.636285 2.673148 3.405366 40 H 3.773057 4.023578 2.683424 4.600161 2.149239 41 H 4.929690 7.190504 6.351825 9.893582 7.003717 42 H 7.640942 10.040302 9.644296 14.015392 10.657401 43 H 6.484580 8.709998 8.627445 13.633699 9.850301 44 H 3.350832 5.077071 4.945544 9.820777 6.065280 45 H 2.564640 3.917544 3.498741 8.054272 4.423659 46 H 2.756092 4.794479 4.178816 8.560411 5.074191 47 H 2.696601 4.495786 4.397927 9.427986 5.583059 48 H 3.437423 5.712160 5.401725 10.235100 6.524610 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042878 9.093784 9.061974 7.971400 6.754763 27 C 8.751012 9.672298 9.444928 8.241401 7.146434 28 C 10.132812 11.058614 10.814658 9.593414 8.518212 29 C 10.859744 11.884544 11.769907 10.607456 9.452344 30 C 10.304321 11.425935 11.472145 10.405729 9.165809 31 C 8.940034 10.082324 10.183070 9.164787 7.896120 32 H 7.982266 8.432876 8.146441 7.365943 6.854449 33 H 9.077810 10.047918 10.109782 9.213283 8.150611 34 H 5.174300 6.057484 5.889059 4.773877 3.597179 35 H 6.796325 8.068485 8.396103 7.547156 6.170823 36 H 2.925992 4.245397 5.259719 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343110 9.149825 8.788613 7.530048 6.536152 42 H 11.939405 12.954789 12.814486 11.632940 10.497748 43 H 11.007502 12.181124 12.313545 11.296743 10.024945 44 H 7.008679 8.169679 8.492741 7.736873 6.502520 45 H 5.355980 6.449645 6.740608 6.029549 4.845919 46 H 6.431619 7.416956 7.286459 6.129508 4.897995 47 H 6.784138 7.936620 8.077127 7.109132 5.797192 48 H 7.829224 8.930189 8.920958 7.809450 6.527260 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554555 5.485334 6.280381 7.059688 7.113798 33 H 3.026877 3.487290 3.855202 3.856298 3.435118 34 H 3.200809 3.615168 5.001467 5.883198 5.640056 35 H 2.739967 4.020294 4.968249 5.018353 4.062281 36 H 7.287966 8.332375 9.610006 10.006588 9.160378 37 H 8.325685 9.172141 10.535220 11.145466 10.466473 38 H 10.066354 10.689615 12.075811 12.870008 12.364814 39 H 8.212301 8.300909 9.605884 10.714806 10.652845 40 H 5.947481 6.223901 7.576599 8.563105 8.369612 41 H 2.149832 1.082326 2.147836 3.406147 3.874017 42 H 3.906255 3.404594 2.143884 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167211 1.083657 44 H 2.735687 3.975060 4.899998 4.950440 4.019820 45 H 3.456555 4.470870 5.687096 6.109393 5.412457 46 H 3.350346 3.701546 4.811704 5.527935 5.299284 47 H 4.010486 4.736440 5.665503 5.999406 5.443909 48 H 2.669624 3.181067 3.946571 4.291792 3.922676 31 32 33 34 35 31 C 0.000000 32 H 6.409404 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436318 4.886874 4.869251 0.000000 35 H 2.792335 7.124767 4.744675 3.536190 0.000000 36 H 7.799117 8.818086 8.532515 5.316159 5.198974 37 H 9.084488 8.445183 9.244948 5.701546 6.801172 38 H 11.008103 9.197391 10.888851 7.080169 8.937892 39 H 9.483549 7.405558 9.496301 5.052400 8.091739 40 H 7.155517 6.468969 7.561596 2.809177 5.629089 41 H 3.371487 5.128953 4.060098 3.180576 4.515072 42 H 3.388359 7.822344 4.617694 6.935595 6.025892 43 H 2.133850 7.911383 3.967269 6.558014 4.529546 44 H 2.788529 5.163077 2.713089 3.618794 2.592114 45 H 4.095022 4.590949 3.806558 2.511069 3.091590 46 H 4.293530 7.293239 6.157316 2.655505 3.062374 47 H 4.447104 8.529568 6.765454 3.931316 2.517691 48 H 3.119459 7.773444 5.643901 3.749536 2.484764 36 37 38 39 40 36 H 0.000000 37 H 2.309667 0.000000 38 H 4.711941 2.466507 0.000000 39 H 6.289445 4.958238 4.298490 0.000000 40 H 4.747393 4.295794 4.958643 2.481678 0.000000 41 H 8.267222 8.877192 10.190160 7.484732 5.566235 42 H 11.068900 12.228600 13.944400 11.701735 9.589345 43 H 9.644303 11.083443 13.086451 11.598511 9.273469 44 H 5.964774 7.004189 8.971381 8.267138 6.075322 45 H 4.824910 5.460532 7.270224 6.604384 4.538450 46 H 5.807169 6.867405 8.445286 6.357482 4.010872 47 H 5.388864 6.974164 8.871865 7.525220 5.128601 48 H 6.710685 8.108239 9.922723 8.075924 5.683181 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467864 5.947211 4.492624 0.000000 45 H 4.550984 7.164389 6.059836 1.779223 0.000000 46 H 3.530358 6.492425 6.135824 4.755701 4.369856 47 H 4.901914 6.921634 6.028568 4.926375 4.844845 48 H 3.519737 5.195825 4.634705 4.446666 4.748143 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775238 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367035 0.0722900 0.0649817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923152861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000046 0.000023 -0.000020 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 4.22D-15 for 2368. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2368. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2790 2671. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000100 -0.000004208 -0.000002105 2 9 -0.000001173 -0.000001753 -0.000000604 3 9 0.000002127 0.000004301 0.000001388 4 8 0.000000763 0.000001192 0.000000210 5 7 -0.000003167 0.000001522 0.000001393 6 7 -0.000002784 0.000001905 0.000001560 7 7 -0.000003720 0.000002834 0.000002972 8 7 0.000000545 -0.000001135 -0.000000715 9 7 0.000001063 0.000001674 0.000000238 10 6 -0.000003467 0.000003565 0.000002960 11 6 -0.000004143 0.000001227 0.000002196 12 6 -0.000001749 -0.000000548 0.000000367 13 6 -0.000000481 0.000000243 -0.000000019 14 6 0.000001374 -0.000001417 -0.000001000 15 6 0.000002752 -0.000001025 -0.000001293 16 6 0.000000713 -0.000002622 -0.000001169 17 6 -0.000000055 -0.000004222 -0.000001838 18 6 0.000000569 -0.000002077 -0.000001356 19 6 0.000001441 0.000000583 0.000000453 20 6 0.000000607 -0.000001483 -0.000000748 21 6 -0.000000138 -0.000002200 -0.000001342 22 6 -0.000000001 -0.000001517 -0.000000844 23 6 0.000000759 0.000000203 -0.000000230 24 6 0.000001540 0.000001025 -0.000000136 25 6 0.000001208 0.000000183 -0.000000392 26 6 0.000000361 0.000000581 0.000000203 27 6 0.000001166 0.000002102 0.000000786 28 6 0.000000692 0.000002908 0.000001241 29 6 0.000000909 0.000001856 0.000000529 30 6 -0.000000190 0.000000219 0.000000387 31 6 -0.000000485 -0.000000212 -0.000000102 32 1 -0.000003974 0.000004183 0.000003317 33 1 -0.000003441 0.000001414 0.000001641 34 1 0.000000606 0.000000828 0.000000213 35 1 0.000000326 -0.000002366 -0.000001359 36 1 -0.000000271 -0.000004888 -0.000002275 37 1 -0.000000941 -0.000003421 -0.000001428 38 1 -0.000000564 -0.000002117 -0.000000795 39 1 0.000002371 0.000002151 0.000000349 40 1 0.000002053 0.000000813 -0.000000281 41 1 0.000001475 0.000003053 0.000000988 42 1 0.000000697 0.000002347 0.000000989 43 1 -0.000000734 -0.000000508 -0.000000031 44 1 -0.000002660 -0.000001210 0.000000092 45 1 -0.000002119 -0.000000743 0.000000372 46 1 0.000003457 -0.000000161 -0.000001172 47 1 0.000003456 -0.000002296 -0.000002200 48 1 0.000003125 -0.000000783 -0.000001404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004888 RMS 0.000001846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000132 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 36 DE= 2.82D-11 DEPred=-2.86D-11 R=-9.86D-01 Trust test=-9.86D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00282 0.00297 0.00375 0.00691 Eigenvalues --- 0.00994 0.01107 0.01216 0.01330 0.01634 Eigenvalues --- 0.01683 0.01815 0.01915 0.02099 0.02104 Eigenvalues --- 0.02152 0.02160 0.02191 0.02199 0.02203 Eigenvalues --- 0.02211 0.02222 0.02223 0.02233 0.02241 Eigenvalues --- 0.02248 0.02266 0.02271 0.02297 0.02438 Eigenvalues --- 0.02485 0.02533 0.02999 0.03548 0.04542 Eigenvalues --- 0.04768 0.04989 0.05416 0.05567 0.05646 Eigenvalues --- 0.05672 0.05917 0.06537 0.06852 0.07032 Eigenvalues --- 0.07752 0.08268 0.08475 0.09519 0.12711 Eigenvalues --- 0.15086 0.15450 0.15883 0.15974 0.15989 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16010 0.16032 0.16262 0.16869 0.17064 Eigenvalues --- 0.18927 0.19810 0.21132 0.21994 0.22025 Eigenvalues --- 0.22687 0.22929 0.23465 0.23628 0.24107 Eigenvalues --- 0.24524 0.24772 0.24878 0.24967 0.25032 Eigenvalues --- 0.25108 0.25427 0.25924 0.26150 0.26573 Eigenvalues --- 0.28925 0.29219 0.29544 0.30500 0.31334 Eigenvalues --- 0.33222 0.33363 0.34280 0.34530 0.34570 Eigenvalues --- 0.34641 0.34717 0.34995 0.35383 0.35491 Eigenvalues --- 0.35499 0.35536 0.35544 0.35595 0.35639 Eigenvalues --- 0.35687 0.35889 0.36135 0.36338 0.36945 Eigenvalues --- 0.38535 0.39050 0.40256 0.42453 0.42527 Eigenvalues --- 0.42959 0.43516 0.45808 0.45906 0.46551 Eigenvalues --- 0.46876 0.46945 0.47186 0.47588 0.47771 Eigenvalues --- 0.48082 0.49557 0.49808 0.50831 0.52369 Eigenvalues --- 0.52951 0.53954 0.54267 0.56217 0.60015 Eigenvalues --- 0.65020 0.67982 1.29781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.36675470D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38237 0.61763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 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2.78619 R32 2.71863 0.00000 0.00000 -0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R40 2.62108 0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.661713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963141 7.935236 6.652528 2 9 0 -2.032129 10.792554 2.892820 3 9 0 2.331551 9.568324 -0.072453 4 8 0 1.107695 8.410901 4.417659 5 7 0 1.139576 11.153883 5.063903 6 7 0 2.169578 10.877952 5.888360 7 7 0 2.735942 12.511902 4.433112 8 7 0 -0.479086 7.355672 6.488457 9 7 0 3.707030 4.240093 12.055718 10 6 0 3.099804 11.716777 5.474164 11 6 0 1.497516 12.123499 4.200604 12 6 0 -0.086630 10.387390 5.130822 13 6 0 -0.046792 9.169963 4.171861 14 6 0 -1.327748 8.298835 4.358223 15 6 0 -1.293923 7.069416 3.440525 16 6 0 -1.458085 7.853053 5.791285 17 6 0 -2.195110 7.250862 8.028199 18 6 0 -0.874509 7.014119 7.766946 19 6 0 2.935973 4.712588 11.333142 20 6 0 0.108778 6.431310 8.698235 21 6 0 -0.140753 6.387468 10.075645 22 6 0 0.780834 5.822388 10.942785 23 6 0 1.975709 5.298408 10.436270 24 6 0 2.241118 5.346037 9.063878 25 6 0 1.310374 5.910181 8.204070 26 6 0 0.049451 9.668485 2.734892 27 6 0 1.164466 9.370405 1.952916 28 6 0 1.249254 9.868030 0.661427 29 6 0 0.262436 10.663474 0.101312 30 6 0 -0.854616 10.967641 0.872848 31 6 0 -0.938851 10.468354 2.161502 32 1 0 4.072580 11.761431 5.942225 33 1 0 0.829843 12.506568 3.440795 34 1 0 1.008745 8.009123 5.298374 35 1 0 -2.196723 8.914546 4.111013 36 1 0 -2.751904 7.043241 8.929660 37 1 0 -1.053373 6.814342 10.477940 38 1 0 0.587650 5.791422 12.009063 39 1 0 3.170203 4.940050 8.680009 40 1 0 1.505386 5.945499 7.138523 41 1 0 1.961448 8.760596 2.358357 42 1 0 0.373070 11.032132 -0.911280 43 1 0 -1.659549 11.585371 0.492316 44 1 0 -0.930292 11.037341 4.891351 45 1 0 -0.179723 10.045057 6.163222 46 1 0 -0.401000 6.477152 3.649904 47 1 0 -2.177277 6.448370 3.604676 48 1 0 -1.274156 7.375566 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813155 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668255 4.225624 4.795681 0.000000 5 N 5.451212 3.860553 5.506084 2.818262 0.000000 6 N 5.965597 5.160901 6.105133 3.062172 1.347877 7 N 7.638798 5.297468 5.397064 4.412441 2.188721 8 N 2.556041 5.210826 7.472687 2.814176 4.367588 9 N 9.345573 12.642445 13.318203 9.082518 10.162569 10 C 7.242092 5.818441 5.997585 4.001689 2.080302 11 C 6.591733 3.992506 5.048124 3.739313 1.346685 12 C 4.074674 2.992955 5.795908 2.416924 1.447609 13 C 4.022855 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884978 2.438744 3.838877 15 C 3.721949 3.834930 5.632905 2.919270 5.023957 16 C 1.735998 4.167888 7.189361 2.963320 4.262910 17 C 1.717763 6.240374 9.564615 5.028938 5.927964 18 C 2.540230 6.274852 8.846410 4.134955 5.338598 19 C 8.191042 11.527666 12.410927 8.052579 9.166281 20 C 3.985398 7.570124 9.576353 4.820782 6.047612 21 C 4.698850 8.635686 10.918518 6.137240 7.033884 22 C 6.073531 9.870018 11.737642 7.027411 7.944482 23 C 6.757351 10.156379 11.348659 6.831159 7.990496 24 C 6.293081 9.274004 10.065209 5.680263 7.137526 25 C 4.977054 7.951055 9.106352 4.542201 6.114429 26 C 5.237150 2.370959 3.619282 2.352255 2.969692 27 C 6.417415 3.622727 2.345928 2.645530 3.586036 28 C 7.574514 4.074474 1.341556 4.031444 4.587727 29 C 7.795259 3.615827 2.347506 4.941598 5.063317 30 C 6.859013 2.344670 3.606016 4.790957 4.645043 31 C 5.539292 1.354691 4.061545 3.675828 3.635070 32 H 8.040254 6.892393 6.634550 4.726616 3.121391 33 H 6.752706 3.380681 4.819888 4.219710 2.135455 34 H 4.197031 4.772955 5.746887 0.973076 3.156202 35 H 2.829443 2.244549 6.199523 3.356615 4.129591 36 H 2.454711 7.142749 10.642161 6.093041 6.854566 37 H 4.420112 8.620800 11.417220 6.629194 7.276843 38 H 6.774697 10.722894 12.777684 8.047455 8.791807 39 H 7.120375 9.736921 9.936290 5.870977 7.470703 40 H 4.915586 7.350779 8.112064 3.693164 5.618285 41 H 6.585797 4.512557 2.588095 2.256526 3.704494 42 H 8.827926 4.507056 2.584959 5.983988 6.025377 43 H 7.278122 2.555346 4.507364 5.757015 5.377796 44 H 4.105761 2.295233 6.118577 3.357970 2.080315 45 H 3.526781 3.832192 6.739245 2.715677 2.044150 46 H 4.207889 4.675089 5.556808 2.570018 5.122946 47 H 3.481057 4.404514 6.601888 3.911970 5.939083 48 H 4.616995 3.535675 4.887088 3.293596 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447695 6.414636 0.000000 9 N 9.190280 11.290260 7.630518 0.000000 10 C 1.319282 1.359562 5.732057 9.979298 0.000000 11 C 2.202630 1.318566 5.645653 11.346051 2.086793 12 C 2.430019 3.601009 3.344922 10.006763 3.469656 13 C 3.282665 4.356652 2.974079 10.027462 4.252449 14 C 4.607000 5.853983 2.479451 10.053547 5.703584 15 C 5.700235 6.844391 3.167932 10.355489 6.711072 16 C 4.724338 6.413998 1.300721 8.886789 5.983584 17 C 6.065081 8.057200 2.307928 7.753767 7.382656 18 C 5.265431 7.373970 1.381142 6.861434 6.570161 19 C 8.261037 10.415361 6.489954 1.157538 9.133080 20 C 5.649329 7.878253 2.466404 5.387165 6.875830 21 C 6.560140 8.810349 3.730926 4.830873 7.750895 22 C 7.282483 9.536660 4.876413 3.507834 8.368229 23 C 7.200859 9.415431 5.083658 2.596174 8.190332 24 C 6.378959 8.546254 4.250992 3.510430 7.362725 25 C 5.547927 7.735315 2.869659 4.834082 6.661157 26 C 3.987745 4.264529 4.440462 11.389607 4.582986 27 C 4.332513 4.299990 5.227958 11.612551 4.652976 28 C 5.402570 4.840031 6.576730 12.943886 5.477667 29 C 6.096975 5.319718 7.230977 14.001174 6.166655 30 C 5.857402 5.286997 6.687481 13.824800 6.113162 31 C 4.870274 4.779164 5.350020 12.580579 5.370570 32 H 2.098774 2.151100 6.358203 9.699431 1.080449 33 H 3.230766 2.148938 6.126440 12.281275 3.148186 34 H 3.150523 4.899685 2.014183 8.194390 4.260297 35 H 5.106712 6.113583 3.321536 10.946376 6.145232 36 H 6.940857 8.957770 3.350043 7.703746 8.247719 37 H 6.925647 9.130227 4.066795 5.637160 8.143741 38 H 8.114080 10.352538 5.836257 3.484154 9.172004 39 H 6.637261 8.692391 4.894430 3.489059 7.497095 40 H 5.131583 7.207715 2.519782 5.651058 6.214492 41 H 4.121581 4.356230 4.998774 10.840702 4.443322 42 H 7.034651 6.027886 8.306542 15.012999 6.976941 43 H 6.654318 5.975674 7.432197 14.712768 6.891119 44 H 3.260158 3.978139 4.038442 10.910339 4.128314 45 H 2.507684 4.192816 2.725470 9.139254 3.744962 46 H 5.566470 6.846315 2.972419 9.619670 6.560276 47 H 6.612984 7.848086 3.467455 10.531936 7.687567 48 H 6.029048 6.828494 4.172790 11.314935 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549381 1.560270 0.000000 15 C 5.823539 3.914538 2.549997 1.534530 0.000000 16 C 5.431625 2.956342 2.519629 1.506444 2.483366 17 C 7.213083 4.762173 4.813478 3.913986 4.678869 18 C 6.667164 4.353029 4.272870 3.670874 4.347055 19 C 10.385754 8.933549 8.947012 8.926925 9.259594 20 C 7.386359 5.330589 5.292682 4.938315 5.478892 21 C 8.372700 6.360313 6.527310 6.144200 6.769023 22 C 9.256060 7.441146 7.598463 7.344070 7.883122 23 C 9.257109 7.635362 7.636901 7.540427 7.922588 24 C 8.374866 6.804600 6.617308 6.602954 6.862117 25 C 7.393787 5.607305 5.359738 5.239837 5.551356 26 C 3.205042 2.505160 1.524030 2.531368 3.009607 27 C 3.569671 3.563508 2.535950 3.625589 3.681196 28 C 4.204110 4.693593 3.806596 4.771751 4.692907 29 C 4.523415 5.049162 4.346903 5.122645 5.146829 30 C 4.235858 4.365414 3.842878 4.415226 4.688508 31 C 3.582363 3.090258 2.554042 3.111854 3.648939 32 H 3.129744 4.454817 5.178718 6.607736 7.554659 33 H 1.081590 2.861299 3.526454 4.816834 5.837208 34 H 4.286268 2.623752 1.931512 2.535156 3.104341 35 H 4.894160 2.767990 2.165905 1.093312 2.160812 36 H 8.138216 5.719981 5.871731 4.950027 5.679524 37 H 8.608085 6.503301 6.806525 6.303169 7.046143 38 H 10.094310 8.299866 8.557967 8.275942 8.865294 39 H 8.629305 7.271671 6.968832 7.084549 7.205194 40 H 6.840988 5.127940 4.648387 4.614640 4.772264 41 H 3.862412 3.811515 2.736678 3.877048 3.824738 42 H 5.346664 6.093769 5.429759 6.175059 6.117204 43 H 4.899800 5.042318 4.687668 5.084943 5.405503 44 H 2.747931 1.091580 2.187542 2.818087 4.240466 45 H 3.314351 1.091654 2.179216 2.761391 4.184371 46 H 5.982380 4.193078 2.765706 2.163124 1.091755 47 H 6.787218 4.713364 3.502533 2.171118 1.092226 48 H 5.787530 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026197 2.502235 3.721930 1.400517 22 C 5.972798 4.403589 3.774432 2.455333 2.420837 23 C 6.316093 5.196789 4.265289 1.438636 2.790997 24 C 5.538871 4.937723 3.764526 2.456348 2.420410 25 C 4.154594 3.757230 2.486658 3.723962 1.399860 26 C 3.861346 6.237152 5.763761 10.335514 6.785594 27 C 4.890113 7.258670 6.596397 10.621777 7.433175 28 C 6.140460 8.542982 7.946293 11.971178 8.814874 29 C 6.575290 8.973349 8.565768 12.989028 9.583418 30 C 5.852850 8.173764 7.947284 12.763699 9.096324 31 C 4.503856 6.807979 6.584594 11.500526 7.753975 32 H 6.773954 7.998779 7.095088 8.946511 7.191489 33 H 5.693383 7.603753 7.196346 11.290308 8.066558 34 H 2.520430 4.276867 3.260448 7.141413 3.854670 35 H 2.120298 4.255842 4.327323 9.806130 5.703016 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737763 2.724223 4.589512 2.159782 38 H 6.862662 5.071587 4.650640 2.671212 3.405930 39 H 6.184769 5.878035 4.636285 2.673148 3.405366 40 H 3.773059 4.023577 2.683424 4.600162 2.149239 41 H 4.929689 7.190507 6.351825 9.893576 7.003714 42 H 7.640945 10.040311 9.644299 14.015384 10.657401 43 H 6.484586 8.710013 8.627449 13.633690 9.850301 44 H 3.350840 5.077106 4.945551 9.820753 6.065274 45 H 2.564650 3.917583 3.498749 8.054245 4.423651 46 H 2.756092 4.794469 4.178825 8.560446 5.074211 47 H 2.696596 4.495761 4.397928 9.428015 5.583071 48 H 3.437422 5.712149 5.401730 10.235126 6.524623 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042880 9.093784 9.061968 7.971388 6.754753 27 C 8.751014 9.672298 9.444923 8.241389 7.146424 28 C 10.132815 11.058614 10.814653 9.593403 8.518202 29 C 10.859747 11.884544 11.769901 10.607445 9.452336 30 C 10.304323 11.425934 11.472139 10.405718 9.165801 31 C 8.940037 10.082324 10.183063 9.164776 7.896112 32 H 7.982282 8.432878 8.146408 7.365884 6.854404 33 H 9.077812 10.047911 10.109759 9.213249 8.150584 34 H 5.174305 6.057485 5.889054 4.773865 3.597166 35 H 6.796321 8.068482 8.396101 7.547155 6.170823 36 H 2.925992 4.245396 5.259718 5.275299 4.279300 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343113 9.149827 8.788608 7.530036 6.536140 42 H 11.939407 12.954789 12.814481 11.632929 10.497739 43 H 11.007504 12.181123 12.313538 11.296732 10.024938 44 H 7.008680 8.169672 8.492721 7.736844 6.502496 45 H 5.355981 6.449638 6.740586 6.029516 4.845890 46 H 6.431635 7.416978 7.286490 6.129545 4.898029 47 H 6.784142 7.936632 8.077152 7.109166 5.797223 48 H 7.829233 8.930204 8.920981 7.809478 6.527285 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554546 5.485319 6.280363 7.059672 7.113786 33 H 3.026884 3.487302 3.855214 3.856306 3.435121 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739969 4.020297 4.968253 5.018358 4.062285 36 H 7.287980 8.332383 9.610014 10.006600 9.160395 37 H 8.325692 9.172148 10.535227 11.145473 10.466479 38 H 10.066356 10.689618 12.075814 12.870011 12.364815 39 H 8.212285 8.300892 9.605867 10.714790 10.652830 40 H 5.947465 6.223883 7.576583 8.563092 8.369600 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899997 4.950439 4.019820 45 H 3.456556 4.470871 5.687096 6.109394 5.412458 46 H 3.350337 3.701535 4.811692 5.527923 5.299273 47 H 4.010484 4.736438 5.665501 5.999405 5.443907 48 H 2.669622 3.181069 3.946570 4.291788 3.922668 31 32 33 34 35 31 C 0.000000 32 H 6.409396 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436318 4.886865 4.869252 0.000000 35 H 2.792338 7.124763 4.744672 3.536190 0.000000 36 H 7.799136 8.818144 8.532554 5.316168 5.198977 37 H 9.084495 8.445223 9.244963 5.701555 6.801166 38 H 11.008104 9.197406 10.888850 7.080174 8.937887 39 H 9.483534 7.405470 9.496254 5.052382 8.091739 40 H 7.155505 6.468901 7.561558 2.809153 5.629091 41 H 3.371488 5.128938 4.060112 3.180575 4.515074 42 H 3.388359 7.822326 4.617701 6.935595 6.025897 43 H 2.133850 7.911373 3.967268 6.558014 4.529551 44 H 2.788529 5.163078 2.713083 3.618789 2.592109 45 H 4.095024 4.590954 3.806556 2.511065 3.091587 46 H 4.293520 7.293234 6.157317 2.655516 3.062374 47 H 4.447102 8.529565 6.765456 3.931323 2.517693 48 H 3.119451 7.773440 5.643902 3.749548 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309670 0.000000 38 H 4.711941 2.466507 0.000000 39 H 6.289443 4.958237 4.298490 0.000000 40 H 4.747391 4.295793 4.958643 2.481678 0.000000 41 H 8.267226 8.877200 10.190164 7.484714 5.566215 42 H 11.068912 12.228607 13.944402 11.701720 9.589332 43 H 9.644322 11.083449 13.086451 11.598496 9.273458 44 H 5.964816 7.004201 8.971379 8.267100 6.075291 45 H 4.824955 5.460547 7.270222 6.604341 4.538411 46 H 5.807153 6.867413 8.445306 6.357526 4.010913 47 H 5.388833 6.974156 8.871873 7.525263 5.128641 48 H 6.710669 8.108240 9.922734 8.075959 5.683212 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947210 4.492623 0.000000 45 H 4.550984 7.164390 6.059838 1.779224 0.000000 46 H 3.530350 6.492413 6.135813 4.755697 4.369860 47 H 4.901913 6.921633 6.028565 4.926373 4.844847 48 H 3.519743 5.195820 4.634695 4.446661 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367030 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922360664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000031 -0.000014 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3268. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3268. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000147 -0.000004213 -0.000002078 2 9 -0.000001174 -0.000001832 -0.000000538 3 9 0.000001963 0.000004341 0.000001528 4 8 0.000000734 0.000001331 0.000000407 5 7 -0.000002876 0.000001027 0.000001411 6 7 -0.000002893 0.000002036 0.000002091 7 7 -0.000004070 0.000003143 0.000002833 8 7 0.000000804 -0.000001406 -0.000001064 9 7 0.000001173 0.000001497 0.000000352 10 6 -0.000003800 0.000003211 0.000002712 11 6 -0.000003324 0.000001890 0.000001813 12 6 -0.000002093 -0.000000426 0.000000419 13 6 0.000000035 -0.000000015 -0.000000019 14 6 0.000000854 -0.000001565 -0.000000984 15 6 0.000002837 -0.000001162 -0.000001495 16 6 0.000000444 -0.000002128 -0.000001379 17 6 0.000000004 -0.000003812 -0.000001942 18 6 0.000000305 -0.000002283 -0.000000962 19 6 0.000001326 0.000000768 0.000000351 20 6 0.000000620 -0.000001438 -0.000000925 21 6 -0.000000183 -0.000002180 -0.000001041 22 6 -0.000000176 -0.000001381 -0.000000656 23 6 0.000000794 0.000000150 -0.000000326 24 6 0.000001654 0.000000888 -0.000000262 25 6 0.000001438 0.000000133 -0.000000404 26 6 0.000000257 0.000000653 0.000000245 27 6 0.000000986 0.000002266 0.000000824 28 6 0.000001233 0.000002781 0.000001017 29 6 0.000000579 0.000001867 0.000000717 30 6 -0.000000257 0.000000291 0.000000202 31 6 -0.000000345 -0.000000308 0.000000010 32 1 -0.000004068 0.000004182 0.000003330 33 1 -0.000003472 0.000001271 0.000001720 34 1 0.000000701 0.000000829 0.000000202 35 1 0.000000341 -0.000002466 -0.000001293 36 1 -0.000000234 -0.000004823 -0.000002307 37 1 -0.000000870 -0.000003414 -0.000001419 38 1 -0.000000559 -0.000002079 -0.000000807 39 1 0.000002350 0.000002080 0.000000322 40 1 0.000002037 0.000000739 -0.000000282 41 1 0.000001505 0.000003032 0.000001013 42 1 0.000000732 0.000002361 0.000000915 43 1 -0.000000724 -0.000000521 -0.000000043 44 1 -0.000002588 -0.000001262 0.000000214 45 1 -0.000002144 -0.000000845 0.000000259 46 1 0.000003420 -0.000000200 -0.000001162 47 1 0.000003488 -0.000002243 -0.000002195 48 1 0.000003089 -0.000000763 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004823 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000080 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 37 DE= -2.55D-11 DEPred=-4.66D-11 R= 5.46D-01 Trust test= 5.46D-01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00265 0.00337 0.00489 0.00703 Eigenvalues --- 0.01003 0.01057 0.01275 0.01310 0.01637 Eigenvalues --- 0.01668 0.01815 0.01914 0.02100 0.02112 Eigenvalues --- 0.02153 0.02161 0.02191 0.02198 0.02202 Eigenvalues --- 0.02211 0.02216 0.02223 0.02234 0.02244 Eigenvalues --- 0.02250 0.02268 0.02272 0.02312 0.02447 Eigenvalues --- 0.02484 0.02525 0.02965 0.03532 0.04594 Eigenvalues --- 0.04881 0.05071 0.05406 0.05570 0.05606 Eigenvalues --- 0.05674 0.05888 0.06531 0.06757 0.07177 Eigenvalues --- 0.07523 0.08275 0.08435 0.09526 0.12734 Eigenvalues --- 0.15358 0.15628 0.15898 0.15984 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16017 0.16033 0.16238 0.16853 0.17665 Eigenvalues --- 0.18971 0.19399 0.21100 0.22016 0.22341 Eigenvalues --- 0.22930 0.23225 0.23408 0.23616 0.24208 Eigenvalues --- 0.24562 0.24777 0.24907 0.24963 0.25026 Eigenvalues --- 0.25240 0.25391 0.25951 0.26192 0.27045 Eigenvalues --- 0.28601 0.29230 0.29517 0.30597 0.31271 Eigenvalues --- 0.33212 0.33253 0.34494 0.34568 0.34628 Eigenvalues --- 0.34704 0.34721 0.34984 0.35383 0.35487 Eigenvalues --- 0.35493 0.35541 0.35545 0.35593 0.35647 Eigenvalues --- 0.35697 0.35909 0.36142 0.36360 0.36980 Eigenvalues --- 0.38398 0.39215 0.40320 0.42507 0.42570 Eigenvalues --- 0.43042 0.43532 0.45807 0.45978 0.46576 Eigenvalues --- 0.46917 0.46940 0.47161 0.47441 0.47750 Eigenvalues --- 0.48082 0.49245 0.49542 0.50745 0.52782 Eigenvalues --- 0.52985 0.53885 0.54164 0.56353 0.60175 Eigenvalues --- 0.64992 0.68517 1.29870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.47799491D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51591 0.48409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 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3.13900 D97 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 -0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 -0.00000 0.00000 0.00000 3.13846 D100 0.00389 0.00000 0.00000 -0.00000 0.00000 0.00389 D101 -3.10787 0.00000 -0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 -0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 -0.00000 0.00000 -0.00000 0.00198 D111 0.00904 0.00000 -0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 -0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 0.00000 -0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 0.00000 -3.13904 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 0.000013 0.000004 NO Predicted change in Energy=-2.118997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963135 7.935259 6.652539 2 9 0 -2.032134 10.792547 2.892811 3 9 0 2.331557 9.568320 -0.072449 4 8 0 1.107697 8.410912 4.417666 5 7 0 1.139568 11.153894 5.063901 6 7 0 2.169563 10.877976 5.888372 7 7 0 2.735941 12.511904 4.433106 8 7 0 -0.479085 7.355673 6.488459 9 7 0 3.707026 4.240063 12.055707 10 6 0 3.099792 11.716796 5.474174 11 6 0 1.497517 12.123497 4.200590 12 6 0 -0.086637 10.387399 5.130819 13 6 0 -0.046792 9.169968 4.171862 14 6 0 -1.327746 8.298837 4.358226 15 6 0 -1.293917 7.069416 3.440532 16 6 0 -1.458082 7.853060 5.791289 17 6 0 -2.195104 7.250881 8.028208 18 6 0 -0.874506 7.014126 7.766950 19 6 0 2.935971 4.712565 11.333134 20 6 0 0.108779 6.431310 8.698236 21 6 0 -0.140749 6.387464 10.075647 22 6 0 0.780836 5.822377 10.942784 23 6 0 1.975708 5.298393 10.436264 24 6 0 2.241115 5.346026 9.063872 25 6 0 1.310373 5.910177 8.204068 26 6 0 0.049451 9.668485 2.734891 27 6 0 1.164469 9.370405 1.952918 28 6 0 1.249258 9.868025 0.661428 29 6 0 0.262438 10.663464 0.101308 30 6 0 -0.854617 10.967630 0.872841 31 6 0 -0.938853 10.468348 2.161497 32 1 0 4.072563 11.761458 5.942245 33 1 0 0.829852 12.506553 3.440768 34 1 0 1.008744 8.009131 5.298380 35 1 0 -2.196723 8.914545 4.111014 36 1 0 -2.751896 7.043267 8.929671 37 1 0 -1.053367 6.814340 10.477944 38 1 0 0.587653 5.791407 12.009061 39 1 0 3.170198 4.940036 8.680001 40 1 0 1.505383 5.945498 7.138520 41 1 0 1.961452 8.760601 2.358363 42 1 0 0.373072 11.032118 -0.911285 43 1 0 -1.659552 11.585355 0.492305 44 1 0 -0.930299 11.037347 4.891343 45 1 0 -0.179731 10.045071 6.163220 46 1 0 -0.400991 6.477156 3.649913 47 1 0 -2.177268 6.448367 3.604685 48 1 0 -1.274151 7.375562 2.392166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813150 0.000000 3 F 8.713559 5.416022 0.000000 4 O 4.668251 4.225624 4.795681 0.000000 5 N 5.451198 3.860556 5.506085 2.818259 0.000000 6 N 5.965578 5.160905 6.105148 3.062179 1.347877 7 N 7.638784 5.297474 5.397058 4.412432 2.188721 8 N 2.556041 5.210830 7.472686 2.814177 4.367596 9 N 9.345573 12.642455 13.318198 9.082520 10.162591 10 C 7.242075 5.818447 5.997596 4.001690 2.080302 11 C 6.591722 3.992511 5.048110 3.739300 1.346685 12 C 4.074661 2.992955 5.795908 2.416924 1.447609 13 C 4.022849 2.865365 4.881537 1.403364 2.477730 14 C 2.840872 2.976944 5.884978 2.438745 3.838876 15 C 3.721957 3.834928 5.632905 2.919272 5.023957 16 C 1.735998 4.167888 7.189361 2.963319 4.262909 17 C 1.717763 6.240374 9.564614 5.028934 5.927957 18 C 2.540230 6.274855 8.846408 4.134954 5.338601 19 C 8.191043 11.527676 12.410923 8.052581 9.166301 20 C 3.985398 7.570129 9.576351 4.820782 6.047621 21 C 4.698851 8.635695 10.918516 6.137240 7.033895 22 C 6.073532 9.870028 11.737639 7.027412 7.944497 23 C 6.757352 10.156388 11.348655 6.831160 7.990514 24 C 6.293081 9.274009 10.065203 5.680264 7.137543 25 C 4.977054 7.951059 9.106348 4.542202 6.114442 26 C 5.237147 2.370959 3.619282 2.352255 2.969694 27 C 6.417413 3.622727 2.345928 2.645530 3.586037 28 C 7.574512 4.074474 1.341556 4.031444 4.587729 29 C 7.795257 3.615827 2.347506 4.941598 5.063319 30 C 6.859011 2.344670 3.606016 4.790957 4.645046 31 C 5.539288 1.354691 4.061545 3.675827 3.635073 32 H 8.040234 6.892399 6.634569 4.726620 3.121391 33 H 6.752699 3.380686 4.819857 4.219692 2.135455 34 H 4.197026 4.772955 5.746887 0.973076 3.156205 35 H 2.829442 2.244549 6.199524 3.356616 4.129590 36 H 2.454710 7.142747 10.642160 6.093037 6.854556 37 H 4.420113 8.620810 11.417220 6.629194 7.276851 38 H 6.774698 10.722906 12.777682 8.047455 8.791822 39 H 7.120375 9.736925 9.936283 5.870979 7.470721 40 H 4.915585 7.350779 8.112058 3.693165 5.618297 41 H 6.585794 4.512556 2.588095 2.256526 3.704494 42 H 8.827924 4.507056 2.584959 5.983988 6.025379 43 H 7.278119 2.555346 4.507364 5.757014 5.377799 44 H 4.105750 2.295233 6.118576 3.357970 2.080315 45 H 3.526765 3.832191 6.739245 2.715677 2.044149 46 H 4.207898 4.675086 5.556806 2.570019 5.122945 47 H 3.481070 4.404513 6.601888 3.911971 5.939083 48 H 4.617002 3.535671 4.887090 3.293599 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447703 6.414639 0.000000 9 N 9.190304 11.290280 7.630518 0.000000 10 C 1.319282 1.359562 5.732062 9.979321 0.000000 11 C 2.202630 1.318566 5.645657 11.346071 2.086793 12 C 2.430018 3.601009 3.344932 10.006783 3.469656 13 C 3.282671 4.356649 2.974082 10.027468 4.252451 14 C 4.607003 5.853981 2.479451 10.053546 5.703584 15 C 5.700241 6.844387 3.167926 10.355477 6.711074 16 C 4.724336 6.413994 1.300721 8.886789 5.983581 17 C 6.065067 8.057192 2.307928 7.753768 7.382643 18 C 5.265430 7.373969 1.381142 6.861435 6.570158 19 C 8.261060 10.415378 6.489954 1.157538 9.133100 20 C 5.649336 7.878258 2.466404 5.387165 6.875834 21 C 6.560146 8.810357 3.730927 4.830874 7.750900 22 C 7.282494 9.536673 4.876413 3.507835 8.368239 23 C 7.200878 9.415446 5.083658 2.596174 8.190348 24 C 6.378981 8.546266 4.250991 3.510431 7.362743 25 C 5.547944 7.735322 2.869657 4.834082 6.661169 26 C 3.987755 4.264527 4.440464 11.389610 4.582993 27 C 4.332526 4.299985 5.227958 11.612551 4.652984 28 C 5.402583 4.840028 6.576729 12.943885 5.477677 29 C 6.096987 5.319719 7.230977 14.001175 6.166666 30 C 5.857411 5.287001 6.687483 13.824805 6.113171 31 C 4.870282 4.779167 5.350022 12.580585 5.370577 32 H 2.098774 2.151100 6.358207 9.699455 1.080449 33 H 3.230766 2.148938 6.126443 12.281292 3.148186 34 H 3.150534 4.899681 2.014183 8.194393 4.260301 35 H 5.106713 6.113583 3.321537 10.946378 6.145232 36 H 6.940839 8.957759 3.350043 7.703748 8.247702 37 H 6.925647 9.130234 4.066797 5.637160 8.143741 38 H 8.114090 10.352552 5.836258 3.484154 9.172014 39 H 6.637288 8.692404 4.894428 3.489060 7.497117 40 H 5.131602 7.207720 2.519779 5.651059 6.214505 41 H 4.121596 4.356221 4.998773 10.840699 4.443330 42 H 7.034663 6.027887 8.306542 15.012999 6.976953 43 H 6.654326 5.975681 7.432199 14.712775 6.891128 44 H 3.260155 3.978142 4.038453 10.910361 4.128314 45 H 2.507679 4.192816 2.725483 9.139278 3.744959 46 H 5.566477 6.846307 2.972412 9.619655 6.560277 47 H 6.612988 7.848082 3.467446 10.531918 7.687568 48 H 6.029057 6.828491 4.172786 11.314924 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333024 1.550266 0.000000 14 C 4.757624 2.549381 1.560271 0.000000 15 C 5.823532 3.914538 2.549997 1.534530 0.000000 16 C 5.431623 2.956343 2.519629 1.506444 2.483366 17 C 7.213078 4.762168 4.813475 3.913986 4.678872 18 C 6.667165 4.353034 4.272871 3.670874 4.347052 19 C 10.385772 8.933567 8.947018 8.926924 9.259582 20 C 7.386366 5.330600 5.292685 4.938314 5.478886 21 C 8.372711 6.360325 6.527314 6.144201 6.769018 22 C 9.256075 7.441161 7.598468 7.344070 7.883114 23 C 9.257124 7.635378 7.636906 7.540426 7.922578 24 C 8.374877 6.804615 6.617312 6.602951 6.862105 25 C 7.393795 5.607318 5.359740 5.239835 5.551345 26 C 3.205035 2.505160 1.524030 2.531368 3.009606 27 C 3.569658 3.563508 2.535950 3.625589 3.681196 28 C 4.204099 4.693593 3.806596 4.771752 4.692906 29 C 4.523408 5.049162 4.346903 5.122645 5.146828 30 C 4.235856 4.365414 3.842878 4.415226 4.688507 31 C 3.582362 3.090258 2.554042 3.111854 3.648937 32 H 3.129744 4.454817 5.178722 6.607738 7.554663 33 H 1.081590 2.861299 3.526443 4.816828 5.837196 34 H 4.286262 2.623756 1.931513 2.535154 3.104338 35 H 4.894160 2.767989 2.165905 1.093312 2.160812 36 H 8.138210 5.719974 5.871728 4.950027 5.679528 37 H 8.608097 6.503312 6.806530 6.303171 7.046141 38 H 10.094327 8.299882 8.557972 8.275943 8.865287 39 H 8.629316 7.271687 6.968835 7.084545 7.205180 40 H 6.840991 5.127951 4.648388 4.614635 4.772252 41 H 3.862396 3.811515 2.736678 3.877048 3.824738 42 H 5.346658 6.093769 5.429759 6.175060 6.117203 43 H 4.899802 5.042318 4.687668 5.084943 5.405501 44 H 2.747936 1.091580 2.187543 2.818088 4.240466 45 H 3.314353 1.091654 2.179216 2.761390 4.184371 46 H 5.982369 4.193078 2.765705 2.163124 1.091755 47 H 6.787212 4.713364 3.502533 2.171118 1.092226 48 H 5.787523 4.240469 2.809559 2.172717 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715831 3.026197 2.502235 3.721931 1.400517 22 C 5.972799 4.403589 3.774432 2.455334 2.420837 23 C 6.316093 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937724 3.764526 2.456348 2.420410 25 C 4.154593 3.757231 2.486658 3.723963 1.399860 26 C 3.861346 6.237150 5.763761 10.335518 6.785595 27 C 4.890112 7.258668 6.596396 10.621777 7.433174 28 C 6.140460 8.542981 7.946292 11.971177 8.814873 29 C 6.575290 8.973348 8.565768 12.989030 9.583418 30 C 5.852850 8.173763 7.947285 12.763704 9.096326 31 C 4.503856 6.807978 6.584596 11.500532 7.753978 32 H 6.773951 7.998763 7.095083 8.946532 7.191491 33 H 5.693381 7.603753 7.196349 11.290324 8.066566 34 H 2.520427 4.276862 3.260446 7.141415 3.854670 35 H 2.120298 4.255842 4.327323 9.806131 5.703017 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817413 2.737762 2.724223 4.589513 2.159782 38 H 6.862663 5.071587 4.650640 2.671213 3.405930 39 H 6.184767 5.878036 4.636285 2.673148 3.405366 40 H 3.773056 4.023578 2.683424 4.600162 2.149239 41 H 4.929688 7.190505 6.351823 9.893573 7.003712 42 H 7.640945 10.040310 9.644298 14.015385 10.657401 43 H 6.484586 8.710013 8.627451 13.633696 9.850304 44 H 3.350842 5.077104 4.945558 9.820774 6.065287 45 H 2.564649 3.917576 3.498756 8.054268 4.423665 46 H 2.756093 4.794472 4.178822 8.560432 5.074203 47 H 2.696596 4.495765 4.397923 9.427999 5.583061 48 H 3.437422 5.712151 5.401728 10.235115 6.524617 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042883 9.093787 9.061971 7.971389 6.754754 27 C 8.751014 9.672298 9.444922 8.241387 7.146421 28 C 10.132815 11.058615 10.814652 9.593400 8.518199 29 C 10.859750 11.884546 11.769902 10.607444 9.452334 30 C 10.304328 11.425939 11.472143 10.405719 9.165801 31 C 8.940042 10.082330 10.183068 9.164779 7.896113 32 H 7.982282 8.432885 8.146424 7.365904 6.854417 33 H 9.077826 10.047927 10.109773 9.213257 8.150589 34 H 5.174304 6.057486 5.889056 4.773867 3.597167 35 H 6.796324 8.068484 8.396102 7.547154 6.170822 36 H 2.925991 4.245396 5.259720 5.275301 4.279302 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393386 2.146543 1.083821 41 H 8.343111 9.149824 8.788605 7.530032 6.536137 42 H 11.939410 12.954792 12.814481 11.632927 10.497737 43 H 11.007510 12.181130 12.313543 11.296734 10.024939 44 H 7.008696 8.169690 8.492740 7.736861 6.502510 45 H 5.355996 6.449656 6.740606 6.029536 4.845907 46 H 6.431627 7.416968 7.286477 6.129530 4.898016 47 H 6.784134 7.936620 8.077136 7.109149 5.797208 48 H 7.829228 8.930197 8.920971 7.809467 6.527275 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554556 5.485333 6.280380 7.059687 7.113799 33 H 3.026866 3.487275 3.855186 3.856284 3.435109 34 H 3.200808 3.615166 5.001465 5.883197 5.640056 35 H 2.739969 4.020297 4.968253 5.018358 4.062286 36 H 7.287977 8.332380 9.610012 10.006599 9.160393 37 H 8.325696 9.172150 10.535229 11.145477 10.466486 38 H 10.066361 10.689619 12.075815 12.870015 12.364823 39 H 8.212285 8.300889 9.605863 10.714787 10.652830 40 H 5.947463 6.223880 7.576578 8.563087 8.369597 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975058 4.899996 4.950438 4.019819 45 H 3.456556 4.470871 5.687096 6.109394 5.412458 46 H 3.350335 3.701533 4.811689 5.527921 5.299270 47 H 4.010484 4.736438 5.665501 5.999405 5.443906 48 H 2.669622 3.181070 3.946570 4.291787 3.922666 31 32 33 34 35 31 C 0.000000 32 H 6.409406 0.000000 33 H 2.986492 4.162658 0.000000 34 H 4.436318 4.886871 4.869242 0.000000 35 H 2.792338 7.124764 4.744671 3.536189 0.000000 36 H 7.799134 8.818123 8.532553 5.316163 5.198977 37 H 9.084502 8.445218 9.244979 5.701554 6.801171 38 H 11.008112 9.197411 10.888870 7.080174 8.937891 39 H 9.483535 7.405496 9.496260 5.052385 8.091737 40 H 7.155503 6.468916 7.561557 2.809155 5.629087 41 H 3.371488 5.128951 4.060083 3.180575 4.515075 42 H 3.388359 7.822343 4.617681 6.935594 6.025898 43 H 2.133850 7.911385 3.967263 6.558014 4.529551 44 H 2.788528 5.163077 2.713091 3.618793 2.592109 45 H 4.095023 4.590950 3.806560 2.511070 3.091584 46 H 4.293518 7.293239 6.157300 2.655512 3.062374 47 H 4.447102 8.529568 6.765446 3.931319 2.517694 48 H 3.119449 7.773448 5.643888 3.749546 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309666 0.000000 38 H 4.711941 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747394 4.295793 4.958643 2.481678 0.000000 41 H 8.267223 8.877199 10.190162 7.484710 5.566211 42 H 11.068911 12.228611 13.944406 11.701716 9.589328 43 H 9.644321 11.083458 13.086461 11.598497 9.273456 44 H 5.964812 7.004217 8.971398 8.267117 6.075301 45 H 4.824946 5.460559 7.270240 6.604362 4.538427 46 H 5.807158 6.867409 8.445297 6.357509 4.010899 47 H 5.388839 6.974151 8.871862 7.525244 5.128625 48 H 6.710673 8.108238 9.922728 8.075945 5.683201 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947209 4.492623 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530348 6.492410 6.135810 4.755698 4.369861 47 H 4.901913 6.921633 6.028565 4.926374 4.844846 48 H 3.519745 5.195820 4.634692 4.446661 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367031 0.0722901 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0921164625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000021 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 3.33D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2367 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2367 54. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000178 -0.000004339 -0.000002156 2 9 -0.000001145 -0.000001803 -0.000000529 3 9 0.000001976 0.000004311 0.000001510 4 8 0.000000720 0.000001252 0.000000456 5 7 -0.000002681 0.000001063 0.000001395 6 7 -0.000003115 0.000001942 0.000001829 7 7 -0.000003954 0.000003161 0.000002774 8 7 0.000000743 -0.000001256 -0.000000768 9 7 0.000001217 0.000001540 0.000000395 10 6 -0.000003691 0.000003254 0.000002740 11 6 -0.000003606 0.000001804 0.000002147 12 6 -0.000001948 -0.000000330 0.000000443 13 6 -0.000000054 -0.000000004 0.000000063 14 6 0.000000915 -0.000001487 -0.000001064 15 6 0.000002849 -0.000001167 -0.000001449 16 6 0.000000785 -0.000002185 -0.000001160 17 6 0.000000041 -0.000003877 -0.000001884 18 6 0.000000502 -0.000002249 -0.000001469 19 6 0.000001047 0.000000880 0.000000082 20 6 0.000000543 -0.000001452 -0.000000826 21 6 -0.000000171 -0.000002228 -0.000001083 22 6 -0.000000001 -0.000001484 -0.000000704 23 6 0.000000863 0.000000133 -0.000000230 24 6 0.000001653 0.000000921 -0.000000095 25 6 0.000001465 0.000000135 -0.000000404 26 6 0.000000187 0.000000668 0.000000229 27 6 0.000001066 0.000002224 0.000000742 28 6 0.000001132 0.000002839 0.000001028 29 6 0.000000588 0.000001858 0.000000739 30 6 -0.000000179 0.000000287 0.000000209 31 6 -0.000000401 -0.000000281 -0.000000064 32 1 -0.000004023 0.000004158 0.000003307 33 1 -0.000003459 0.000001327 0.000001730 34 1 0.000000668 0.000000849 0.000000172 35 1 0.000000304 -0.000002454 -0.000001309 36 1 -0.000000266 -0.000004859 -0.000002289 37 1 -0.000000886 -0.000003443 -0.000001423 38 1 -0.000000574 -0.000002096 -0.000000843 39 1 0.000002334 0.000002140 0.000000334 40 1 0.000002037 0.000000758 -0.000000233 41 1 0.000001496 0.000003005 0.000001014 42 1 0.000000732 0.000002358 0.000000944 43 1 -0.000000705 -0.000000512 -0.000000022 44 1 -0.000002618 -0.000001291 0.000000198 45 1 -0.000002184 -0.000000856 0.000000230 46 1 0.000003418 -0.000000200 -0.000001163 47 1 0.000003469 -0.000002252 -0.000002196 48 1 0.000003088 -0.000000756 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004859 RMS 0.000001837 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 0.000000047 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 38 DE= -8.19D-12 DEPred=-2.12D-11 R= 3.86D-01 Trust test= 3.86D-01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00133 0.00279 0.00316 0.00393 0.00693 Eigenvalues --- 0.00998 0.01102 0.01227 0.01338 0.01633 Eigenvalues --- 0.01689 0.01816 0.01921 0.02100 0.02105 Eigenvalues --- 0.02153 0.02160 0.02191 0.02199 0.02204 Eigenvalues --- 0.02211 0.02219 0.02224 0.02233 0.02241 Eigenvalues --- 0.02248 0.02266 0.02270 0.02297 0.02442 Eigenvalues --- 0.02485 0.02543 0.02972 0.03545 0.04555 Eigenvalues --- 0.04775 0.04984 0.05383 0.05566 0.05615 Eigenvalues --- 0.05672 0.05915 0.06525 0.06873 0.06997 Eigenvalues --- 0.07710 0.08270 0.08503 0.09507 0.12701 Eigenvalues --- 0.15190 0.15336 0.15909 0.15981 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16012 0.16034 0.16251 0.16897 0.17094 Eigenvalues --- 0.18917 0.19723 0.21076 0.22001 0.22044 Eigenvalues --- 0.22730 0.22927 0.23447 0.23628 0.24118 Eigenvalues --- 0.24459 0.24717 0.24884 0.24970 0.25029 Eigenvalues --- 0.25100 0.25397 0.25914 0.26141 0.26509 Eigenvalues --- 0.28879 0.29207 0.29528 0.30483 0.31241 Eigenvalues --- 0.33232 0.33371 0.34218 0.34552 0.34585 Eigenvalues --- 0.34633 0.34709 0.35001 0.35385 0.35490 Eigenvalues --- 0.35500 0.35531 0.35546 0.35598 0.35666 Eigenvalues --- 0.35694 0.35888 0.36125 0.36362 0.36935 Eigenvalues --- 0.38427 0.39012 0.40221 0.42478 0.42536 Eigenvalues --- 0.42834 0.43511 0.45795 0.45818 0.46568 Eigenvalues --- 0.46913 0.46949 0.47199 0.47683 0.47811 Eigenvalues --- 0.48084 0.49547 0.49829 0.50808 0.52431 Eigenvalues --- 0.52724 0.53941 0.54260 0.56329 0.60033 Eigenvalues --- 0.64971 0.68117 1.29790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.37245331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61752 0.38248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 0.00000 -0.00000 2.54487 R9 2.73558 0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R26 2.06312 0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 0.00000 -0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 0.00000 -0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 0.00000 2.10670 A5 2.26011 0.00000 -0.00000 0.00000 -0.00000 2.26011 A6 1.78914 0.00000 -0.00000 0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 -0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 -0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 0.00000 -0.00000 0.00000 0.00000 1.90632 A17 1.85667 0.00000 0.00000 -0.00000 0.00000 1.85667 A18 1.93023 0.00000 -0.00000 0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 -0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 -0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 -0.00000 0.00000 -0.00000 1.91105 A31 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A32 1.88912 -0.00000 -0.00000 0.00000 -0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 -0.00000 0.00000 1.90095 A37 1.89791 0.00000 -0.00000 0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 -0.00000 0.00000 2.16267 A42 1.92615 0.00000 -0.00000 0.00000 0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 0.00000 -0.00000 0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 -0.00000 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-0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D123 -0.01023 -0.00000 -0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.858460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963137 7.935249 6.652534 2 9 0 -2.032133 10.792550 2.892813 3 9 0 2.331554 9.568322 -0.072451 4 8 0 1.107695 8.410908 4.417663 5 7 0 1.139571 11.153889 5.063903 6 7 0 2.169566 10.877965 5.888372 7 7 0 2.735944 12.511900 4.433112 8 7 0 -0.479085 7.355673 6.488457 9 7 0 3.707028 4.240076 12.055711 10 6 0 3.099795 11.716786 5.474175 11 6 0 1.497519 12.123496 4.200597 12 6 0 -0.086636 10.387396 5.130819 13 6 0 -0.046793 9.169966 4.171861 14 6 0 -1.327747 8.298835 4.358224 15 6 0 -1.293919 7.069415 3.440529 16 6 0 -1.458083 7.853057 5.791287 17 6 0 -2.195106 7.250874 8.028204 18 6 0 -0.874507 7.014123 7.766948 19 6 0 2.935973 4.712575 11.333137 20 6 0 0.108780 6.431311 8.698235 21 6 0 -0.140749 6.387467 10.075646 22 6 0 0.780836 5.822384 10.942784 23 6 0 1.975709 5.298400 10.436266 24 6 0 2.241116 5.346030 9.063874 25 6 0 1.310373 5.910178 8.204068 26 6 0 0.049450 9.668485 2.734891 27 6 0 1.164467 9.370405 1.952917 28 6 0 1.249256 9.868027 0.661427 29 6 0 0.262437 10.663468 0.101309 30 6 0 -0.854618 10.967635 0.872843 31 6 0 -0.938853 10.468351 2.161498 32 1 0 4.072568 11.761444 5.942245 33 1 0 0.829853 12.506557 3.440779 34 1 0 1.008743 8.009128 5.298377 35 1 0 -2.196723 8.914545 4.111013 36 1 0 -2.751898 7.043259 8.929667 37 1 0 -1.053367 6.814344 10.477942 38 1 0 0.587654 5.791416 12.009062 39 1 0 3.170200 4.940040 8.680003 40 1 0 1.505384 5.945497 7.138520 41 1 0 1.961450 8.760599 2.358360 42 1 0 0.373071 11.032124 -0.911284 43 1 0 -1.659552 11.585362 0.492308 44 1 0 -0.930297 11.037345 4.891344 45 1 0 -0.179731 10.045065 6.163220 46 1 0 -0.400994 6.477154 3.649909 47 1 0 -2.177272 6.448367 3.604681 48 1 0 -1.274153 7.375562 2.392163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813153 0.000000 3 F 8.713559 5.416022 0.000000 4 O 4.668252 4.225624 4.795682 0.000000 5 N 5.451202 3.860557 5.506086 2.818259 0.000000 6 N 5.965582 5.160905 6.105147 3.062176 1.347877 7 N 7.638789 5.297475 5.397063 4.412433 2.188721 8 N 2.556041 5.210829 7.472686 2.814175 4.367591 9 N 9.345573 12.642451 13.318200 9.082519 10.162580 10 C 7.242079 5.818447 5.997596 4.001689 2.080302 11 C 6.591727 3.992512 5.048116 3.739303 1.346685 12 C 4.074666 2.992955 5.795908 2.416924 1.447609 13 C 4.022851 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976945 5.884978 2.438744 3.838876 15 C 3.721954 3.834929 5.632905 2.919271 5.023957 16 C 1.735998 4.167889 7.189361 2.963319 4.262908 17 C 1.717763 6.240374 9.564614 5.028935 5.927957 18 C 2.540230 6.274854 8.846408 4.134954 5.338597 19 C 8.191042 11.527672 12.410924 8.052580 9.166291 20 C 3.985398 7.570127 9.576351 4.820782 6.047615 21 C 4.698850 8.635691 10.918516 6.137239 7.033886 22 C 6.073531 9.870024 11.737640 7.027411 7.944487 23 C 6.757352 10.156385 11.348656 6.831159 7.990504 24 C 6.293081 9.274008 10.065206 5.680264 7.137534 25 C 4.977054 7.951058 9.106349 4.542201 6.114435 26 C 5.237148 2.370959 3.619282 2.352255 2.969695 27 C 6.417414 3.622727 2.345928 2.645530 3.586038 28 C 7.574513 4.074474 1.341556 4.031444 4.587730 29 C 7.795258 3.615827 2.347506 4.941599 5.063320 30 C 6.859012 2.344670 3.606016 4.790957 4.645047 31 C 5.539290 1.354691 4.061545 3.675828 3.635074 32 H 8.040238 6.892399 6.634568 4.726618 3.121391 33 H 6.752703 3.380688 4.819867 4.219696 2.135455 34 H 4.197027 4.772955 5.746887 0.973076 3.156203 35 H 2.829442 2.244550 6.199524 3.356615 4.129591 36 H 2.454710 7.142748 10.642160 6.093038 6.854556 37 H 4.420113 8.620805 11.417219 6.629192 7.276843 38 H 6.774697 10.722901 12.777682 8.047454 8.791812 39 H 7.120375 9.736925 9.936286 5.870979 7.470713 40 H 4.915585 7.350780 8.112061 3.693166 5.618291 41 H 6.585795 4.512556 2.588095 2.256526 3.704495 42 H 8.827925 4.507056 2.584959 5.983989 6.025380 43 H 7.278121 2.555346 4.507364 5.757015 5.377800 44 H 4.105756 2.295232 6.118576 3.357969 2.080315 45 H 3.526770 3.832191 6.739246 2.715678 2.044149 46 H 4.207895 4.675088 5.556807 2.570018 5.122945 47 H 3.481065 4.404514 6.601889 3.911971 5.939083 48 H 4.616999 3.535674 4.887090 3.293598 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447696 6.414635 0.000000 9 N 9.190290 11.290266 7.630518 0.000000 10 C 1.319282 1.359562 5.732056 9.979306 0.000000 11 C 2.202630 1.318566 5.645654 11.346059 2.086793 12 C 2.430019 3.601010 3.344928 10.006775 3.469656 13 C 3.282669 4.356650 2.974081 10.027466 4.252450 14 C 4.607001 5.853982 2.479451 10.053547 5.703584 15 C 5.700238 6.844389 3.167928 10.355482 6.711073 16 C 4.724334 6.413994 1.300721 8.886789 5.983579 17 C 6.065067 8.057191 2.307928 7.753767 7.382643 18 C 5.265425 7.373965 1.381142 6.861435 6.570154 19 C 8.261046 10.415365 6.489954 1.157538 9.133085 20 C 5.649328 7.878251 2.466404 5.387165 6.875826 21 C 6.560137 8.810348 3.730927 4.830874 7.750890 22 C 7.282483 9.536661 4.876413 3.507835 8.368227 23 C 7.200866 9.415434 5.083658 2.596174 8.190335 24 C 6.378968 8.546257 4.250991 3.510431 7.362730 25 C 5.547934 7.735315 2.869658 4.834082 6.661159 26 C 3.987753 4.264530 4.440463 11.389609 4.582993 27 C 4.332524 4.299989 5.227957 11.612551 4.652984 28 C 5.402582 4.840032 6.576729 12.943886 5.477677 29 C 6.096986 5.319723 7.230977 14.001175 6.166666 30 C 5.857410 5.287003 6.687482 13.824804 6.113172 31 C 4.870281 4.779169 5.350021 12.580583 5.370578 32 H 2.098774 2.151100 6.358201 9.699437 1.080449 33 H 3.230766 2.148938 6.126440 12.281282 3.148186 34 H 3.150528 4.899680 2.014182 8.194392 4.260297 35 H 5.106712 6.113585 3.321537 10.946377 6.145233 36 H 6.940840 8.957759 3.350043 7.703747 8.247703 37 H 6.925639 9.130224 4.066796 5.637160 8.143733 38 H 8.114079 10.352539 5.836258 3.484154 9.172001 39 H 6.637276 8.692395 4.894429 3.489060 7.497104 40 H 5.131593 7.207715 2.519781 5.651059 6.214496 41 H 4.121593 4.356225 4.998773 10.840701 4.443329 42 H 7.034662 6.027891 8.306542 15.012999 6.976953 43 H 6.654326 5.975683 7.432198 14.712773 6.891129 44 H 3.260156 3.978142 4.038450 10.910353 4.128314 45 H 2.507680 4.192816 2.725477 9.139270 3.744960 46 H 5.566474 6.846309 2.972415 9.619661 6.560276 47 H 6.612986 7.848084 3.467450 10.531925 7.687567 48 H 6.029055 6.828493 4.172787 11.314928 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757626 2.549381 1.560270 0.000000 15 C 5.823535 3.914538 2.549997 1.534530 0.000000 16 C 5.431623 2.956342 2.519629 1.506444 2.483366 17 C 7.213078 4.762169 4.813476 3.913986 4.678871 18 C 6.667162 4.353031 4.272870 3.670874 4.347053 19 C 10.385761 8.933560 8.947016 8.926925 9.259587 20 C 7.386360 5.330595 5.292683 4.938315 5.478888 21 C 8.372702 6.360319 6.527312 6.144201 6.769020 22 C 9.256065 7.441154 7.598465 7.344070 7.883117 23 C 9.257114 7.635372 7.636904 7.540426 7.922582 24 C 8.374870 6.804610 6.617311 6.602953 6.862109 25 C 7.393789 5.607314 5.359740 5.239836 5.551349 26 C 3.205039 2.505160 1.524030 2.531368 3.009606 27 C 3.569664 3.563509 2.535950 3.625589 3.681196 28 C 4.204105 4.693593 3.806596 4.771752 4.692907 29 C 4.523414 5.049162 4.346903 5.122645 5.146829 30 C 4.235860 4.365414 3.842878 4.415226 4.688508 31 C 3.582365 3.090258 2.554042 3.111855 3.648939 32 H 3.129744 4.454817 5.178721 6.607737 7.554661 33 H 1.081590 2.861299 3.526447 4.816832 5.837201 34 H 4.286263 2.623754 1.931512 2.535154 3.104338 35 H 4.894162 2.767990 2.165905 1.093312 2.160812 36 H 8.138210 5.719975 5.871729 4.950027 5.679527 37 H 8.608088 6.503306 6.806527 6.303170 7.046142 38 H 10.094316 8.299874 8.557969 8.275943 8.865290 39 H 8.629309 7.271682 6.968835 7.084547 7.205185 40 H 6.840988 5.127948 4.648389 4.614638 4.772257 41 H 3.862401 3.811516 2.736678 3.877048 3.824738 42 H 5.346663 6.093769 5.429759 6.175060 6.117204 43 H 4.899805 5.042318 4.687668 5.084944 5.405503 44 H 2.747935 1.091580 2.187542 2.818088 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184370 46 H 5.982373 4.193078 2.765706 2.163124 1.091755 47 H 6.787215 4.713364 3.502533 2.171118 1.092226 48 H 5.787527 4.240469 2.809559 2.172717 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026197 2.502235 3.721931 1.400517 22 C 5.972798 4.403589 3.774432 2.455334 2.420837 23 C 6.316093 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937723 3.764526 2.456348 2.420410 25 C 4.154593 3.757230 2.486658 3.723963 1.399860 26 C 3.861346 6.237150 5.763760 10.335517 6.785594 27 C 4.890112 7.258668 6.596396 10.621777 7.433174 28 C 6.140460 8.542981 7.946292 11.971178 8.814873 29 C 6.575290 8.973348 8.565768 12.989029 9.583418 30 C 5.852850 8.173764 7.947285 12.763702 9.096325 31 C 4.503856 6.807978 6.584595 11.500530 7.753976 32 H 6.773949 7.998763 7.095079 8.946515 7.191483 33 H 5.693382 7.603752 7.196347 11.290315 8.066561 34 H 2.520427 4.276863 3.260446 7.141415 3.854669 35 H 2.120298 4.255842 4.327323 9.806131 5.703017 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817412 2.737762 2.724223 4.589513 2.159782 38 H 6.862662 5.071587 4.650640 2.671213 3.405930 39 H 6.184768 5.878036 4.636285 2.673148 3.405366 40 H 3.773058 4.023577 2.683424 4.600162 2.149239 41 H 4.929688 7.190505 6.351823 9.893575 7.003712 42 H 7.640945 10.040310 9.644298 14.015385 10.657400 43 H 6.484586 8.710013 8.627450 13.633694 9.850303 44 H 3.350842 5.077105 4.945556 9.820767 6.065282 45 H 2.564648 3.917577 3.498752 8.054260 4.423659 46 H 2.756092 4.794471 4.178823 8.560437 5.074206 47 H 2.696596 4.495764 4.397925 9.428005 5.583065 48 H 3.437422 5.712150 5.401728 10.235120 6.524619 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042881 9.093785 9.061970 7.971389 6.754754 27 C 8.751013 9.672298 9.444922 8.241388 7.146422 28 C 10.132814 11.058614 10.814652 9.593401 8.518200 29 C 10.859748 11.884545 11.769902 10.607445 9.452335 30 C 10.304325 11.425937 11.472141 10.405719 9.165801 31 C 8.940040 10.082327 10.183066 9.164778 7.896113 32 H 7.982272 8.432872 8.146409 7.365889 6.854406 33 H 9.077818 10.047918 10.109765 9.213251 8.150585 34 H 5.174303 6.057485 5.889055 4.773866 3.597167 35 H 6.796322 8.068483 8.396102 7.547155 6.170822 36 H 2.925991 4.245396 5.259719 5.275300 4.279301 37 H 1.084867 2.136438 3.387496 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393386 2.146543 1.083821 41 H 8.343111 9.149825 8.788606 7.530034 6.536138 42 H 11.939408 12.954790 12.814481 11.632928 10.497738 43 H 11.007507 12.181127 12.313541 11.296734 10.024939 44 H 7.008690 8.169683 8.492733 7.736855 6.502506 45 H 5.355989 6.449648 6.740599 6.029529 4.845902 46 H 6.431630 7.416972 7.286482 6.129535 4.898021 47 H 6.784137 7.936625 8.077142 7.109155 5.797213 48 H 7.829230 8.930199 8.920975 7.809471 6.527279 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554555 5.485331 6.280379 7.059687 7.113799 33 H 3.026873 3.487284 3.855196 3.856293 3.435116 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739970 4.020297 4.968253 5.018359 4.062286 36 H 7.287978 8.332381 9.610012 10.006599 9.160394 37 H 8.325693 9.172148 10.535227 11.145475 10.466482 38 H 10.066359 10.689618 12.075814 12.870013 12.364819 39 H 8.212286 8.300891 9.605865 10.714789 10.652831 40 H 5.947465 6.223882 7.576581 8.563090 8.369599 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950438 4.019819 45 H 3.456556 4.470871 5.687097 6.109394 5.412457 46 H 3.350336 3.701534 4.811691 5.527922 5.299272 47 H 4.010484 4.736438 5.665502 5.999406 5.443908 48 H 2.669622 3.181069 3.946571 4.291788 3.922668 31 32 33 34 35 31 C 0.000000 32 H 6.409406 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436318 4.886867 4.869244 0.000000 35 H 2.792339 7.124764 4.744674 3.536189 0.000000 36 H 7.799134 8.818124 8.532553 5.316163 5.198977 37 H 9.084499 8.445209 9.244970 5.701553 6.801169 38 H 11.008108 9.197398 10.888859 7.080173 8.937889 39 H 9.483535 7.405481 9.496256 5.052385 8.091738 40 H 7.155505 6.468906 7.561557 2.809155 5.629089 41 H 3.371488 5.128949 4.060091 3.180575 4.515075 42 H 3.388359 7.822343 4.617690 6.935595 6.025898 43 H 2.133850 7.911385 3.967268 6.558014 4.529552 44 H 2.788528 5.163078 2.713089 3.618792 2.592110 45 H 4.095023 4.590951 3.806558 2.511068 3.091584 46 H 4.293519 7.293236 6.157306 2.655513 3.062374 47 H 4.447103 8.529566 6.765451 3.931320 2.517694 48 H 3.119451 7.773446 5.643895 3.749547 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309667 0.000000 38 H 4.711941 2.466507 0.000000 39 H 6.289444 4.958238 4.298490 0.000000 40 H 4.747393 4.295793 4.958643 2.481678 0.000000 41 H 8.267224 8.877198 10.190162 7.484712 5.566213 42 H 11.068911 12.228608 13.944404 11.701718 9.589330 43 H 9.644322 11.083454 13.086457 11.598498 9.273458 44 H 5.964814 7.004210 8.971391 8.267112 6.075299 45 H 4.824947 5.460552 7.270232 6.604356 4.538423 46 H 5.807157 6.867410 8.445300 6.357515 4.010904 47 H 5.388837 6.974154 8.871866 7.525251 5.128631 48 H 6.710672 8.108239 9.922731 8.075950 5.683205 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947209 4.492622 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530349 6.492411 6.135812 4.755698 4.369860 47 H 4.901913 6.921634 6.028566 4.926375 4.844846 48 H 3.519744 5.195821 4.634694 4.446661 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367030 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0921823463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000009 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1613 1396. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000191 -0.000004131 -0.000002082 2 9 -0.000001172 -0.000001838 -0.000000533 3 9 0.000001954 0.000004329 0.000001546 4 8 0.000000764 0.000001306 0.000000371 5 7 -0.000002771 0.000001146 0.000001417 6 7 -0.000003203 0.000002041 0.000001884 7 7 -0.000003988 0.000003195 0.000002828 8 7 0.000000625 -0.000001344 -0.000000652 9 7 0.000001206 0.000001503 0.000000369 10 6 -0.000003646 0.000003245 0.000002727 11 6 -0.000003543 0.000001536 0.000001981 12 6 -0.000001858 -0.000000267 0.000000484 13 6 -0.000000037 -0.000000005 0.000000063 14 6 0.000000894 -0.000001522 -0.000001117 15 6 0.000002846 -0.000001158 -0.000001449 16 6 0.000000833 -0.000002377 -0.000001162 17 6 0.000000090 -0.000003998 -0.000001865 18 6 0.000000621 -0.000002140 -0.000001556 19 6 0.000001188 0.000000827 0.000000234 20 6 0.000000530 -0.000001434 -0.000000834 21 6 -0.000000162 -0.000002219 -0.000001173 22 6 -0.000000155 -0.000001431 -0.000000682 23 6 0.000000852 0.000000124 -0.000000273 24 6 0.000001651 0.000000934 -0.000000225 25 6 0.000001360 0.000000202 -0.000000392 26 6 0.000000221 0.000000660 0.000000302 27 6 0.000001108 0.000002226 0.000000732 28 6 0.000001138 0.000002845 0.000000967 29 6 0.000000586 0.000001836 0.000000765 30 6 -0.000000171 0.000000255 0.000000185 31 6 -0.000000432 -0.000000206 -0.000000077 32 1 -0.000004031 0.000004183 0.000003333 33 1 -0.000003460 0.000001306 0.000001691 34 1 0.000000676 0.000000821 0.000000214 35 1 0.000000290 -0.000002423 -0.000001324 36 1 -0.000000293 -0.000004858 -0.000002298 37 1 -0.000000873 -0.000003458 -0.000001409 38 1 -0.000000568 -0.000002115 -0.000000810 39 1 0.000002357 0.000002127 0.000000342 40 1 0.000002052 0.000000764 -0.000000211 41 1 0.000001510 0.000003013 0.000001037 42 1 0.000000730 0.000002347 0.000000951 43 1 -0.000000710 -0.000000530 -0.000000021 44 1 -0.000002616 -0.000001272 0.000000187 45 1 -0.000002182 -0.000000859 0.000000245 46 1 0.000003419 -0.000000191 -0.000001159 47 1 0.000003471 -0.000002246 -0.000002189 48 1 0.000003090 -0.000000748 -0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004858 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000065 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 39 DE= -8.19D-12 DEPred=-4.86D-12 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00221 0.00296 0.00395 0.00695 Eigenvalues --- 0.01009 0.01107 0.01233 0.01313 0.01630 Eigenvalues --- 0.01669 0.01813 0.01916 0.02100 0.02109 Eigenvalues --- 0.02153 0.02160 0.02190 0.02198 0.02203 Eigenvalues --- 0.02211 0.02217 0.02223 0.02233 0.02240 Eigenvalues --- 0.02249 0.02268 0.02271 0.02300 0.02444 Eigenvalues --- 0.02480 0.02519 0.03008 0.03546 0.04558 Eigenvalues --- 0.04868 0.05003 0.05428 0.05556 0.05651 Eigenvalues --- 0.05683 0.05913 0.06532 0.06823 0.07270 Eigenvalues --- 0.07640 0.08273 0.08488 0.09533 0.12754 Eigenvalues --- 0.15403 0.15642 0.15894 0.15985 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16023 0.16042 0.16243 0.16848 0.17379 Eigenvalues --- 0.18936 0.19912 0.21373 0.22015 0.22251 Eigenvalues --- 0.22813 0.22938 0.23436 0.23611 0.24122 Eigenvalues --- 0.24574 0.24756 0.24881 0.24972 0.25018 Eigenvalues --- 0.25125 0.25470 0.25943 0.26240 0.26766 Eigenvalues --- 0.28801 0.29216 0.29571 0.30491 0.31574 Eigenvalues --- 0.33224 0.33537 0.34474 0.34573 0.34618 Eigenvalues --- 0.34631 0.34741 0.34986 0.35380 0.35491 Eigenvalues --- 0.35502 0.35538 0.35548 0.35607 0.35663 Eigenvalues --- 0.35698 0.35913 0.36196 0.36361 0.37178 Eigenvalues --- 0.38655 0.39233 0.40273 0.42499 0.42614 Eigenvalues --- 0.43087 0.43698 0.45807 0.46011 0.46607 Eigenvalues --- 0.46815 0.46940 0.47228 0.47666 0.47833 Eigenvalues --- 0.48100 0.49552 0.49851 0.50730 0.52573 Eigenvalues --- 0.53033 0.53887 0.54324 0.56367 0.60102 Eigenvalues --- 0.64990 0.68634 1.29812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.79199720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57881 0.42119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 -0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 -0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 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2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 -0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 -0.00000 0.00000 0.00000 1.90632 A17 1.85667 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.994809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963149 7.935220 6.652529 2 9 0 -2.032132 10.792561 2.892815 3 9 0 2.331543 9.568304 -0.072456 4 8 0 1.107689 8.410910 4.417664 5 7 0 1.139583 11.153885 5.063903 6 7 0 2.169564 10.877965 5.888391 7 7 0 2.735980 12.511865 4.433107 8 7 0 -0.479085 7.355689 6.488463 9 7 0 3.707042 4.240101 12.055713 10 6 0 3.099809 11.716766 5.474190 11 6 0 1.497554 12.123470 4.200583 12 6 0 -0.086632 10.387404 5.130818 13 6 0 -0.046797 9.169971 4.171862 14 6 0 -1.327755 8.298848 4.358230 15 6 0 -1.293941 7.069432 3.440528 16 6 0 -1.458087 7.853063 5.791291 17 6 0 -2.195115 7.250843 8.028197 18 6 0 -0.874510 7.014119 7.766948 19 6 0 2.935983 4.712595 11.333139 20 6 0 0.108780 6.431313 8.698235 21 6 0 -0.140767 6.387432 10.075642 22 6 0 0.780822 5.822354 10.942780 23 6 0 1.975716 5.298415 10.436267 24 6 0 2.241141 5.346083 9.063880 25 6 0 1.310395 5.910224 8.204074 26 6 0 0.049445 9.668486 2.734891 27 6 0 1.164459 9.370398 1.952915 28 6 0 1.249248 9.868017 0.661424 29 6 0 0.262432 10.663461 0.101306 30 6 0 -0.854620 10.967635 0.872841 31 6 0 -0.938855 10.468355 2.161498 32 1 0 4.072575 11.761422 5.942272 33 1 0 0.829902 12.506524 3.440748 34 1 0 1.008737 8.009134 5.298381 35 1 0 -2.196729 8.914564 4.111026 36 1 0 -2.751911 7.043209 8.929653 37 1 0 -1.053402 6.814274 10.477935 38 1 0 0.587625 5.791357 12.009055 39 1 0 3.170241 4.940127 8.680013 40 1 0 1.505420 5.945572 7.138530 41 1 0 1.961440 8.760589 2.358358 42 1 0 0.373066 11.032114 -0.911288 43 1 0 -1.659551 11.585365 0.492307 44 1 0 -0.930287 11.037361 4.891340 45 1 0 -0.179732 10.045077 6.163219 46 1 0 -0.401015 6.477168 3.649897 47 1 0 -2.177293 6.448385 3.604688 48 1 0 -1.274185 7.375583 2.392164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813174 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668257 4.225624 4.795681 0.000000 5 N 5.451233 3.860564 5.506089 2.818254 0.000000 6 N 5.965601 5.160912 6.105173 3.062185 1.347877 7 N 7.638821 5.297490 5.397057 4.412415 2.188721 8 N 2.556041 5.210828 7.472681 2.814170 4.367580 9 N 9.345574 12.642450 13.318191 9.082514 10.162561 10 C 7.242102 5.818459 5.997617 4.001684 2.080302 11 C 6.591764 3.992525 5.048096 3.739281 1.346685 12 C 4.074698 2.992955 5.795908 2.416924 1.447609 13 C 4.022864 2.865365 4.881537 1.403364 2.477730 14 C 2.840871 2.976943 5.884977 2.438745 3.838875 15 C 3.721934 3.834919 5.632899 2.919277 5.023956 16 C 1.735999 4.167894 7.189359 2.963317 4.262911 17 C 1.717763 6.240391 9.564614 5.028938 5.927983 18 C 2.540231 6.274861 8.846405 4.134953 5.338603 19 C 8.191043 11.527672 12.410916 8.052576 9.166274 20 C 3.985398 7.570131 9.576346 4.820779 6.047611 21 C 4.698850 8.635706 10.918523 6.137248 7.033910 22 C 6.073531 9.870036 11.737645 7.027418 7.944502 23 C 6.757352 10.156385 11.348648 6.831155 7.990491 24 C 6.293082 9.273997 10.065185 5.680246 7.137493 25 C 4.977055 7.951048 9.106329 4.542182 6.114395 26 C 5.237159 2.370959 3.619282 2.352255 2.969698 27 C 6.417419 3.622727 2.345928 2.645530 3.586041 28 C 7.574519 4.074474 1.341555 4.031444 4.587734 29 C 7.795267 3.615827 2.347506 4.941598 5.063327 30 C 6.859025 2.344670 3.606016 4.790957 4.645054 31 C 5.539305 1.354691 4.061545 3.675828 3.635080 32 H 8.040256 6.892411 6.634600 4.726618 3.121391 33 H 6.752747 3.380701 4.819820 4.219666 2.135455 34 H 4.197030 4.772955 5.746887 0.973076 3.156193 35 H 2.829444 2.244550 6.199528 3.356616 4.129589 36 H 2.454710 7.142768 10.642160 6.093042 6.854590 37 H 4.420111 8.620831 11.417236 6.629211 7.276891 38 H 6.774696 10.722919 12.777694 8.047467 8.791842 39 H 7.120376 9.736906 9.936254 5.870952 7.470650 40 H 4.915588 7.350760 8.112027 3.693127 5.618224 41 H 6.585797 4.512556 2.588095 2.256526 3.704495 42 H 8.827934 4.507056 2.584959 5.983988 6.025387 43 H 7.278137 2.555346 4.507364 5.757015 5.377808 44 H 4.105800 2.295232 6.118573 3.357970 2.080317 45 H 3.526802 3.832187 6.739247 2.715679 2.044148 46 H 4.207880 4.675076 5.556789 2.570022 5.122942 47 H 3.481032 4.404509 6.601885 3.911974 5.939082 48 H 4.616980 3.535657 4.887091 3.293611 5.219198 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447680 6.414616 0.000000 9 N 9.190263 11.290224 7.630519 0.000000 10 C 1.319282 1.359562 5.732036 9.979264 0.000000 11 C 2.202630 1.318566 5.645639 11.346031 2.086793 12 C 2.430018 3.601010 3.344925 10.006771 3.469656 13 C 3.282676 4.356644 2.974077 10.027463 4.252452 14 C 4.607003 5.853978 2.479453 10.053549 5.703583 15 C 5.700247 6.844381 3.167939 10.355498 6.711075 16 C 4.724332 6.413993 1.300721 8.886790 5.983576 17 C 6.065081 8.057216 2.307928 7.753768 7.382658 18 C 5.265422 7.373964 1.381142 6.861435 6.570148 19 C 8.261021 10.415328 6.489955 1.157538 9.133046 20 C 5.649316 7.878237 2.466404 5.387166 6.875808 21 C 6.560151 8.810366 3.730928 4.830874 7.750902 22 C 7.282490 9.536668 4.876414 3.507835 8.368230 23 C 7.200843 9.415402 5.083658 2.596174 8.190301 24 C 6.378916 8.546190 4.250990 3.510431 7.362662 25 C 5.547883 7.735254 2.869656 4.834082 6.661096 26 C 3.987769 4.264529 4.440460 11.389605 4.583004 27 C 4.332547 4.299982 5.227953 11.612545 4.652999 28 C 5.402606 4.840031 6.576725 12.943879 5.477697 29 C 6.097008 5.319731 7.230974 14.001169 6.166688 30 C 5.857428 5.287016 6.687480 13.824800 6.113191 31 C 4.870295 4.779179 5.350019 12.580580 5.370592 32 H 2.098774 2.151100 6.358178 9.699384 1.080449 33 H 3.230766 2.148938 6.126428 12.281258 3.148186 34 H 3.150527 4.899659 2.014176 8.194388 4.260285 35 H 5.106709 6.113586 3.321536 10.946376 6.145231 36 H 6.940860 8.957794 3.350043 7.703748 8.247726 37 H 6.925678 9.130275 4.066799 5.637160 8.143774 38 H 8.114101 10.352567 5.836260 3.484155 9.172023 39 H 6.637201 8.692296 4.894427 3.489060 7.497006 40 H 5.131514 7.207621 2.519777 5.651058 6.214402 41 H 4.121617 4.356210 4.998768 10.840693 4.443340 42 H 7.034685 6.027900 8.306539 15.012993 6.976977 43 H 6.654341 5.975701 7.432198 14.712770 6.891149 44 H 3.260152 3.978147 4.038452 10.910353 4.128314 45 H 2.507673 4.192816 2.725473 9.139269 3.744956 46 H 5.566484 6.846293 2.972433 9.619685 6.560275 47 H 6.612990 7.848077 3.467459 10.531939 7.687567 48 H 6.029070 6.828489 4.172798 11.314948 6.890325 11 12 13 14 15 11 C 0.000000 12 C 2.527629 0.000000 13 C 3.333016 1.550266 0.000000 14 C 4.757621 2.549382 1.560270 0.000000 15 C 5.823524 3.914539 2.549997 1.534531 0.000000 16 C 5.431625 2.956350 2.519631 1.506444 2.483366 17 C 7.213108 4.762197 4.813485 3.913986 4.678859 18 C 6.667167 4.353044 4.272874 3.670874 4.347055 19 C 10.385735 8.933557 8.947014 8.926927 9.259602 20 C 7.386354 5.330601 5.292684 4.938316 5.478896 21 C 8.372726 6.360345 6.527324 6.144204 6.769022 22 C 9.256079 7.441174 7.598475 7.344074 7.883122 23 C 9.257093 7.635371 7.636902 7.540428 7.922595 24 C 8.374817 6.804589 6.617297 6.602953 6.862129 25 C 7.393740 5.607292 5.359725 5.239835 5.551368 26 C 3.205030 2.505160 1.524030 2.531367 3.009601 27 C 3.569645 3.563509 2.535950 3.625589 3.681192 28 C 4.204090 4.693593 3.806596 4.771751 4.692900 29 C 4.523408 5.049162 4.346902 5.122645 5.146819 30 C 4.235863 4.365414 3.842878 4.415225 4.688498 31 C 3.582368 3.090258 2.554042 3.111854 3.648929 32 H 3.129744 4.454816 5.178725 6.607736 7.554667 33 H 1.081590 2.861300 3.526430 4.816824 5.837181 34 H 4.286241 2.623753 1.931512 2.535156 3.104348 35 H 4.894162 2.767985 2.165905 1.093312 2.160812 36 H 8.138250 5.720009 5.871740 4.950026 5.679512 37 H 8.608141 6.503351 6.806550 6.303176 7.046138 38 H 10.094348 8.299904 8.557985 8.275948 8.865292 39 H 8.629229 7.271646 6.968812 7.084546 7.205210 40 H 6.840908 5.127905 4.648359 4.614635 4.772284 41 H 3.862376 3.811516 2.736678 3.877047 3.824736 42 H 5.346658 6.093768 5.429759 6.175059 6.117194 43 H 4.899814 5.042318 4.687669 5.084943 5.405492 44 H 2.747943 1.091580 2.187543 2.818091 4.240467 45 H 3.314355 1.091654 2.179215 2.761386 4.184372 46 H 5.982353 4.193079 2.765703 2.163124 1.091755 47 H 6.787207 4.713365 3.502533 2.171118 1.092226 48 H 5.787516 4.240468 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430972 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456349 2.420410 25 C 4.154592 3.757232 2.486658 3.723963 1.399860 26 C 3.861347 6.237158 5.763763 10.335513 6.785594 27 C 4.890111 7.258671 6.596395 10.621771 7.433171 28 C 6.140459 8.542984 7.946292 11.971171 8.814870 29 C 6.575291 8.973355 8.565769 12.989024 9.583416 30 C 5.852852 8.173774 7.947288 12.763699 9.096326 31 C 4.503859 6.807990 6.584600 11.500527 7.753978 32 H 6.773943 7.998772 7.095068 8.946466 7.191458 33 H 5.693386 7.603788 7.196356 11.290293 8.066559 34 H 2.520425 4.276865 3.260444 7.141411 3.854666 35 H 2.120298 4.255842 4.327322 9.806130 5.703016 36 H 3.489865 1.079702 2.208475 6.600049 2.934539 37 H 4.817415 2.737758 2.724223 4.589513 2.159782 38 H 6.862664 5.071585 4.650640 2.671213 3.405930 39 H 6.184767 5.878038 4.636285 2.673149 3.405366 40 H 3.773056 4.023581 2.683424 4.600162 2.149239 41 H 4.929685 7.190504 6.351820 9.893567 7.003707 42 H 7.640946 10.040316 9.644299 14.015379 10.657399 43 H 6.484590 8.710026 8.627456 13.633692 9.850305 44 H 3.350857 5.077143 4.945575 9.820768 6.065294 45 H 2.564653 3.917608 3.498767 8.054261 4.423667 46 H 2.756095 4.794464 4.178831 8.560460 5.074221 47 H 2.696592 4.495741 4.397921 9.428017 5.583068 48 H 3.437422 5.712139 5.401731 10.235138 6.524628 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093794 9.061967 7.971374 6.754738 27 C 8.751022 9.672304 9.444917 8.241370 7.146404 28 C 10.132823 11.058621 10.814646 9.593383 8.518182 29 C 10.859759 11.884553 11.769897 10.607428 9.452319 30 C 10.304338 11.425946 11.472139 10.405705 9.165787 31 C 8.940053 10.082337 10.183065 9.164765 7.896100 32 H 7.982279 8.432868 8.146366 7.365811 6.854335 33 H 9.077846 10.047936 10.109748 9.213203 8.150540 34 H 5.174311 6.057491 5.889051 4.773850 3.597148 35 H 6.796323 8.068484 8.396101 7.547152 6.170819 36 H 2.925988 4.245393 5.259719 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343118 9.149830 8.788599 7.530014 6.536117 42 H 11.939418 12.954798 12.814476 11.632911 10.497722 43 H 11.007521 12.181138 12.313540 11.296721 10.024927 44 H 7.008721 8.169707 8.492737 7.736840 6.502491 45 H 5.356018 6.449671 6.740601 6.029511 4.845882 46 H 6.431639 7.416985 7.286503 6.129564 4.898048 47 H 6.784128 7.936621 8.077152 7.109177 5.797235 48 H 7.829234 8.930208 8.920991 7.809493 6.527298 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554570 5.485354 6.280407 7.059716 7.113823 33 H 3.026847 3.487243 3.855154 3.856265 3.435104 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739972 4.020300 4.968258 5.018363 4.062290 36 H 7.287987 8.332385 9.610017 10.006608 9.160407 37 H 8.325715 9.172167 10.535247 11.145496 10.466506 38 H 10.066374 10.689631 12.075828 12.870028 12.364836 39 H 8.212261 8.300862 9.605836 10.714762 10.652807 40 H 5.947436 6.223849 7.576549 8.563061 8.369573 41 H 2.149832 1.082326 2.147836 3.406146 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167211 1.083657 44 H 2.735684 3.975055 4.899992 4.950434 4.019815 45 H 3.456555 4.470872 5.687097 6.109393 5.412456 46 H 3.350323 3.701519 4.811673 5.527903 5.299254 47 H 4.010482 4.736436 5.665498 5.999401 5.443902 48 H 2.669619 3.181071 3.946568 4.291779 3.922654 31 32 33 34 35 31 C 0.000000 32 H 6.409423 0.000000 33 H 2.986489 4.162658 0.000000 34 H 4.436318 4.886857 4.869219 0.000000 35 H 2.792342 7.124763 4.744676 3.536188 0.000000 36 H 7.799149 8.818140 8.532601 5.316166 5.198977 37 H 9.084523 8.445245 9.245028 5.701569 6.801172 38 H 11.008125 9.197414 10.888895 7.080185 8.937891 39 H 9.483513 7.405370 9.496180 5.052360 8.091734 40 H 7.155480 6.468805 7.561482 2.809116 5.629085 41 H 3.371488 5.128970 4.060046 3.180575 4.515077 42 H 3.388359 7.822375 4.617662 6.935595 6.025903 43 H 2.133850 7.911409 3.967269 6.558014 4.529555 44 H 2.788525 5.163076 2.713102 3.618792 2.592109 45 H 4.095021 4.590946 3.806564 2.511069 3.091574 46 H 4.293504 7.293240 6.157275 2.655526 3.062374 47 H 4.447098 8.529567 6.765438 3.931325 2.517696 48 H 3.119438 7.773461 5.643870 3.749562 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289448 4.958237 4.298491 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267224 8.877215 10.190174 7.484681 5.566176 42 H 11.068919 12.228630 13.944419 11.701690 9.589301 43 H 9.644338 11.083479 13.086474 11.598475 9.273435 44 H 5.964859 7.004261 8.971426 8.267082 6.075265 45 H 4.824984 5.460601 7.270266 6.604324 4.538382 46 H 5.807146 6.867413 8.445310 6.357549 4.010941 47 H 5.388808 6.974133 8.871856 7.525283 5.128668 48 H 6.710656 8.108237 9.922736 8.075978 5.683232 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947205 4.492619 0.000000 45 H 4.550988 7.164389 6.059835 1.779224 0.000000 46 H 3.530337 6.492391 6.135795 4.755699 4.369866 47 H 4.901911 6.921628 6.028561 4.926378 4.844845 48 H 3.519752 5.195811 4.634677 4.446657 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0920656685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000003 -0.000010 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2851 822. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000290 -0.000004378 -0.000002163 2 9 -0.000001175 -0.000001788 -0.000000555 3 9 0.000002026 0.000004325 0.000001442 4 8 0.000000700 0.000001148 0.000000435 5 7 -0.000002978 0.000001178 0.000001359 6 7 -0.000002617 0.000001811 0.000001821 7 7 -0.000004028 0.000002981 0.000002831 8 7 0.000000762 -0.000001314 -0.000001012 9 7 0.000001152 0.000001576 0.000000342 10 6 -0.000003722 0.000003346 0.000002902 11 6 -0.000003689 0.000001949 0.000002010 12 6 -0.000002070 -0.000000623 0.000000376 13 6 -0.000000119 0.000000202 0.000000076 14 6 0.000001127 -0.000001427 -0.000000930 15 6 0.000002822 -0.000001165 -0.000001401 16 6 0.000000251 -0.000002114 -0.000001428 17 6 -0.000000124 -0.000003815 -0.000001840 18 6 0.000000323 -0.000002309 -0.000001084 19 6 0.000001041 0.000000881 0.000000058 20 6 0.000000599 -0.000001444 -0.000000815 21 6 -0.000000167 -0.000002258 -0.000001041 22 6 0.000000166 -0.000001521 -0.000000776 23 6 0.000000857 0.000000130 -0.000000145 24 6 0.000001533 0.000000929 -0.000000021 25 6 0.000001612 0.000000062 -0.000000363 26 6 0.000000296 0.000000674 0.000000116 27 6 0.000001014 0.000002198 0.000000838 28 6 0.000001086 0.000002770 0.000001185 29 6 0.000000651 0.000001909 0.000000588 30 6 -0.000000225 0.000000288 0.000000264 31 6 -0.000000310 -0.000000356 0.000000044 32 1 -0.000004031 0.000004170 0.000003309 33 1 -0.000003435 0.000001341 0.000001739 34 1 0.000000696 0.000000914 0.000000094 35 1 0.000000327 -0.000002491 -0.000001313 36 1 -0.000000203 -0.000004850 -0.000002303 37 1 -0.000000900 -0.000003390 -0.000001412 38 1 -0.000000565 -0.000002068 -0.000000866 39 1 0.000002314 0.000002121 0.000000342 40 1 0.000002017 0.000000753 -0.000000307 41 1 0.000001464 0.000003054 0.000001002 42 1 0.000000736 0.000002364 0.000000928 43 1 -0.000000750 -0.000000496 -0.000000032 44 1 -0.000002578 -0.000001263 0.000000150 45 1 -0.000002180 -0.000000764 0.000000301 46 1 0.000003422 -0.000000188 -0.000001187 47 1 0.000003468 -0.000002260 -0.000002207 48 1 0.000003117 -0.000000792 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004850 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000061 Search for a local minimum. Step number 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 40 DE= 6.37D-12 DEPred=-1.99D-11 R=-3.19D-01 Trust test=-3.19D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00271 0.00333 0.00408 0.00698 Eigenvalues --- 0.01000 0.01079 0.01219 0.01309 0.01640 Eigenvalues --- 0.01689 0.01813 0.01924 0.02100 0.02110 Eigenvalues --- 0.02153 0.02160 0.02191 0.02199 0.02203 Eigenvalues --- 0.02211 0.02220 0.02223 0.02233 0.02242 Eigenvalues --- 0.02247 0.02266 0.02270 0.02297 0.02438 Eigenvalues --- 0.02486 0.02553 0.03026 0.03548 0.04570 Eigenvalues --- 0.04813 0.04994 0.05414 0.05565 0.05635 Eigenvalues --- 0.05673 0.05910 0.06539 0.06851 0.07104 Eigenvalues --- 0.07597 0.08273 0.08507 0.09503 0.12695 Eigenvalues --- 0.15163 0.15519 0.15908 0.15984 0.15989 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16011 0.16036 0.16230 0.16846 0.17269 Eigenvalues --- 0.18943 0.19581 0.21082 0.22009 0.22175 Eigenvalues --- 0.22828 0.22926 0.23415 0.23601 0.24130 Eigenvalues --- 0.24546 0.24746 0.24909 0.24968 0.25023 Eigenvalues --- 0.25141 0.25367 0.25945 0.26233 0.26801 Eigenvalues --- 0.28677 0.29212 0.29564 0.30495 0.31716 Eigenvalues --- 0.33238 0.33307 0.34453 0.34558 0.34627 Eigenvalues --- 0.34645 0.34717 0.35004 0.35390 0.35489 Eigenvalues --- 0.35513 0.35527 0.35547 0.35594 0.35692 Eigenvalues --- 0.35702 0.35898 0.36209 0.36366 0.37034 Eigenvalues --- 0.38411 0.38988 0.40213 0.42517 0.42525 Eigenvalues --- 0.43074 0.43493 0.45805 0.46012 0.46617 Eigenvalues --- 0.46927 0.46981 0.47258 0.47608 0.47781 Eigenvalues --- 0.48092 0.49430 0.49970 0.50803 0.52504 Eigenvalues --- 0.52813 0.54006 0.54230 0.56369 0.60060 Eigenvalues --- 0.64929 0.67987 1.29779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.42779892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49504492D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 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-0.00000 0.02456 D103 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.020980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963149 7.935212 6.652521 2 9 0 -2.032127 10.792562 2.892824 3 9 0 2.331546 9.568321 -0.072456 4 8 0 1.107691 8.410895 4.417655 5 7 0 1.139584 11.153876 5.063904 6 7 0 2.169585 10.877939 5.888360 7 7 0 2.735955 12.511889 4.433113 8 7 0 -0.479086 7.355678 6.488458 9 7 0 3.707036 4.240116 12.055725 10 6 0 3.099814 11.716762 5.474164 11 6 0 1.497526 12.123491 4.200606 12 6 0 -0.086626 10.387387 5.130823 13 6 0 -0.046793 9.169961 4.171860 14 6 0 -1.327752 8.298837 4.358223 15 6 0 -1.293934 7.069422 3.440521 16 6 0 -1.458087 7.853051 5.791284 17 6 0 -2.195117 7.250839 8.028192 18 6 0 -0.874511 7.014113 7.766944 19 6 0 2.935979 4.712607 11.333148 20 6 0 0.108777 6.431312 8.698235 21 6 0 -0.140759 6.387461 10.075644 22 6 0 0.780829 5.822388 10.942786 23 6 0 1.975712 5.298421 10.436273 24 6 0 2.241126 5.346058 9.063882 25 6 0 1.310381 5.910196 8.204073 26 6 0 0.049449 9.668486 2.734892 27 6 0 1.164463 9.370403 1.952914 28 6 0 1.249251 9.868030 0.661426 29 6 0 0.262435 10.663478 0.101314 30 6 0 -0.854616 10.967648 0.872851 31 6 0 -0.938851 10.468359 2.161505 32 1 0 4.072591 11.761411 5.942225 33 1 0 0.829855 12.506563 3.440798 34 1 0 1.008743 8.009120 5.298372 35 1 0 -2.196725 8.914553 4.111018 36 1 0 -2.751912 7.043207 8.929649 37 1 0 -1.053385 6.814325 10.477936 38 1 0 0.587641 5.791415 12.009063 39 1 0 3.170218 4.940082 8.680016 40 1 0 1.505397 5.945521 7.138527 41 1 0 1.961443 8.760591 2.358352 42 1 0 0.373068 11.032137 -0.911278 43 1 0 -1.659547 11.585381 0.492321 44 1 0 -0.930285 11.037342 4.891353 45 1 0 -0.179719 10.045054 6.163223 46 1 0 -0.401012 6.477155 3.649894 47 1 0 -2.177290 6.448378 3.604673 48 1 0 -1.274171 7.375574 2.392157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813166 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668259 4.225625 4.795681 0.000000 5 N 5.451231 3.860554 5.506083 2.818261 0.000000 6 N 5.965614 5.160902 6.105134 3.062172 1.347877 7 N 7.638818 5.297469 5.397064 4.412441 2.188721 8 N 2.556041 5.210824 7.472686 2.814173 4.367580 9 N 9.345573 12.642440 13.318203 9.082517 10.162551 10 C 7.242111 5.818443 5.997586 4.001690 2.080302 11 C 6.591753 3.992508 5.048122 3.739312 1.346685 12 C 4.074692 2.992955 5.795908 2.416925 1.447609 13 C 4.022862 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884978 2.438744 3.838876 15 C 3.721937 3.834928 5.632905 2.919272 5.023957 16 C 1.735999 4.167890 7.189361 2.963320 4.262912 17 C 1.717763 6.240382 9.564617 5.028941 5.927978 18 C 2.540230 6.274854 8.846410 4.134956 5.338599 19 C 8.191042 11.527662 12.410927 8.052578 9.166265 20 C 3.985398 7.570123 9.576354 4.820782 6.047606 21 C 4.698850 8.635686 10.918521 6.137243 7.033884 22 C 6.073531 9.870017 11.737645 7.027414 7.944477 23 C 6.757351 10.156376 11.348659 6.831158 7.990482 24 C 6.293081 9.273999 10.065206 5.680258 7.137504 25 C 4.977054 7.951051 9.106349 4.542195 6.114410 26 C 5.237156 2.370959 3.619282 2.352255 2.969692 27 C 6.417419 3.622727 2.345928 2.645530 3.586036 28 C 7.574518 4.074474 1.341556 4.031443 4.587726 29 C 7.795264 3.615827 2.347506 4.941598 5.063317 30 C 6.859020 2.344670 3.606016 4.790957 4.645044 31 C 5.539300 1.354691 4.061545 3.675827 3.635071 32 H 8.040271 6.892394 6.634552 4.726617 3.121391 33 H 6.752725 3.380683 4.819885 4.219708 2.135455 34 H 4.197036 4.772955 5.746887 0.973076 3.156198 35 H 2.829444 2.244550 6.199525 3.356615 4.129590 36 H 2.454711 7.142759 10.642163 6.093045 6.854583 37 H 4.420112 8.620802 11.417225 6.629199 7.276850 38 H 6.774697 10.722894 12.777689 8.047459 8.791806 39 H 7.120375 9.736915 9.936285 5.870970 7.470675 40 H 4.915586 7.350774 8.112058 3.693153 5.618260 41 H 6.585799 4.512556 2.588095 2.256525 3.704493 42 H 8.827931 4.507056 2.584959 5.983988 6.025377 43 H 7.278130 2.555346 4.507364 5.757015 5.377797 44 H 4.105784 2.295232 6.118576 3.357970 2.080315 45 H 3.526802 3.832191 6.739245 2.715679 2.044150 46 H 4.207879 4.675086 5.556805 2.570018 5.122946 47 H 3.481038 4.404513 6.601888 3.911971 5.939083 48 H 4.616984 3.535671 4.887090 3.293600 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447685 6.414627 0.000000 9 N 9.190258 11.290236 7.630518 0.000000 10 C 1.319282 1.359562 5.732047 9.979273 0.000000 11 C 2.202630 1.318566 5.645645 11.346032 2.086793 12 C 2.430019 3.601009 3.344916 10.006752 3.469657 13 C 3.282665 4.356652 2.974076 10.027459 4.252449 14 C 4.607000 5.853983 2.479452 10.053549 5.703584 15 C 5.700236 6.844392 3.167940 10.355502 6.711073 16 C 4.724339 6.413999 1.300721 8.886790 5.983585 17 C 6.065094 8.057214 2.307928 7.753766 7.382669 18 C 5.265430 7.373970 1.381142 6.861435 6.570160 19 C 8.261017 10.415339 6.489955 1.157538 9.133057 20 C 5.649321 7.878245 2.466404 5.387165 6.875821 21 C 6.560139 8.810349 3.730926 4.830874 7.750894 22 C 7.282477 9.536654 4.876413 3.507835 8.368223 23 C 7.200842 9.415413 5.083658 2.596174 8.190312 24 C 6.378932 8.546228 4.250993 3.510431 7.362695 25 C 5.547903 7.735292 2.869659 4.834082 6.661132 26 C 3.987746 4.264529 4.440461 11.389604 4.582987 27 C 4.332513 4.299990 5.227957 11.612550 4.652976 28 C 5.402570 4.840031 6.576729 12.943886 5.477667 29 C 6.096976 5.319719 7.230976 14.001172 6.166656 30 C 5.857403 5.286998 6.687480 13.824797 6.113163 31 C 4.870275 4.779165 5.350018 12.580575 5.370571 32 H 2.098774 2.151100 6.358193 9.699401 1.080449 33 H 3.230766 2.148938 6.126433 12.281257 3.148186 34 H 3.150518 4.899680 2.014182 8.194388 4.260292 35 H 5.106711 6.113584 3.321535 10.946375 6.145231 36 H 6.940875 8.957789 3.350043 7.703745 8.247737 37 H 6.925655 9.130235 4.066794 5.637161 8.143750 38 H 8.114079 10.352537 5.836257 3.484154 9.172003 39 H 6.637225 8.692355 4.894431 3.489060 7.497055 40 H 5.131551 7.207685 2.519783 5.651058 6.214458 41 H 4.121582 4.356230 4.998774 10.840702 4.443323 42 H 7.034652 6.027887 8.306541 15.012997 6.976943 43 H 6.654319 5.975676 7.432196 14.712765 6.891120 44 H 3.260158 3.978139 4.038437 10.910328 4.128314 45 H 2.507684 4.192816 2.725462 9.139243 3.744963 46 H 5.566471 6.846314 2.972431 9.619688 6.560276 47 H 6.612984 7.848086 3.467464 10.531951 7.687567 48 H 6.029050 6.828495 4.172797 11.314949 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549381 1.560270 0.000000 15 C 5.823538 3.914538 2.549997 1.534530 0.000000 16 C 5.431627 2.956345 2.519630 1.506444 2.483366 17 C 7.213097 4.762186 4.813483 3.913986 4.678864 18 C 6.667164 4.353030 4.272871 3.670874 4.347058 19 C 10.385736 8.933538 8.947009 8.926927 9.259606 20 C 7.386352 5.330585 5.292681 4.938316 5.478899 21 C 8.372699 6.360313 6.527311 6.144201 6.769028 22 C 9.256055 7.441143 7.598463 7.344071 7.883129 23 C 9.257094 7.635353 7.636898 7.540428 7.922599 24 C 8.374843 6.804586 6.617302 6.602956 6.862130 25 C 7.393768 5.607293 5.359732 5.239839 5.551369 26 C 3.205042 2.505159 1.524030 2.531368 3.009606 27 C 3.569670 3.563508 2.535950 3.625589 3.681196 28 C 4.204110 4.693592 3.806596 4.771752 4.692906 29 C 4.523415 5.049162 4.346903 5.122646 5.146827 30 C 4.235858 4.365414 3.842879 4.415226 4.688507 31 C 3.582363 3.090258 2.554043 3.111855 3.648937 32 H 3.129744 4.454817 5.178719 6.607736 7.554660 33 H 1.081590 2.861298 3.526454 4.816834 5.837207 34 H 4.286263 2.623750 1.931512 2.535158 3.104346 35 H 4.894160 2.767989 2.165905 1.093312 2.160812 36 H 8.138234 5.719997 5.871738 4.950027 5.679517 37 H 8.608093 6.503307 6.806529 6.303169 7.046144 38 H 10.094309 8.299866 8.557968 8.275943 8.865299 39 H 8.629275 7.271653 6.968824 7.084551 7.205211 40 H 6.840962 5.127923 4.648378 4.614642 4.772280 41 H 3.862410 3.811515 2.736678 3.877048 3.824739 42 H 5.346664 6.093769 5.429759 6.175060 6.117203 43 H 4.899801 5.042318 4.687669 5.084944 5.405501 44 H 2.747930 1.091580 2.187542 2.818087 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184372 46 H 5.982378 4.193079 2.765705 2.163124 1.091755 47 H 6.787218 4.713365 3.502533 2.171118 1.092226 48 H 5.787530 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026197 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937722 3.764526 2.456348 2.420410 25 C 4.154595 3.757229 2.486658 3.723963 1.399860 26 C 3.861347 6.237156 5.763761 10.335512 6.785593 27 C 4.890113 7.258672 6.596398 10.621776 7.433175 28 C 6.140461 8.542985 7.946294 11.971177 8.814874 29 C 6.575291 8.973353 8.565769 12.989027 9.583418 30 C 5.852851 8.173769 7.947285 12.763697 9.096323 31 C 4.503858 6.807984 6.584596 11.500523 7.753974 32 H 6.773955 7.998792 7.095087 8.946484 7.191479 33 H 5.693385 7.603767 7.196347 11.290292 8.066553 34 H 2.520431 4.276871 3.260450 7.141412 3.854670 35 H 2.120298 4.255842 4.327322 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817411 2.737763 2.724222 4.589513 2.159781 38 H 6.862662 5.071587 4.650640 2.671213 3.405930 39 H 6.184770 5.878035 4.636285 2.673148 3.405366 40 H 3.773060 4.023576 2.683424 4.600162 2.149239 41 H 4.929689 7.190509 6.351825 9.893576 7.003715 42 H 7.640946 10.040315 9.644300 14.015383 10.657401 43 H 6.484587 8.710019 8.627451 13.633687 9.850300 44 H 3.350844 5.077121 4.945554 9.820743 6.065271 45 H 2.564652 3.917598 3.498751 8.054235 4.423647 46 H 2.756093 4.794464 4.178830 8.560463 5.074222 47 H 2.696595 4.495751 4.397929 9.428029 5.583078 48 H 3.437422 5.712144 5.401733 10.235139 6.524630 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042881 9.093784 9.061966 7.971384 6.754749 27 C 8.751016 9.672300 9.444922 8.241385 7.146420 28 C 10.132817 11.058616 10.814652 9.593400 8.518199 29 C 10.859749 11.884545 11.769900 10.607442 9.452333 30 C 10.304324 11.425934 11.472137 10.405714 9.165797 31 C 8.940037 10.082323 10.183060 9.164772 7.896108 32 H 7.982280 8.432870 8.146386 7.365851 6.854376 33 H 9.077812 10.047906 10.109746 9.213229 8.150567 34 H 5.174307 6.057487 5.889053 4.773860 3.597161 35 H 6.796319 8.068480 8.396100 7.547155 6.170823 36 H 2.925992 4.245395 5.259717 5.275298 4.279299 37 H 1.084867 2.136438 3.387496 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343116 9.149830 8.788608 7.530033 6.536137 42 H 11.939409 12.954791 12.814480 11.632926 10.497736 43 H 11.007505 12.181122 12.313535 11.296728 10.024935 44 H 7.008681 8.169669 8.492712 7.736831 6.502486 45 H 5.355982 6.449635 6.740576 6.029501 4.845877 46 H 6.431643 7.416990 7.286506 6.129563 4.898046 47 H 6.784145 7.936638 8.077164 7.109182 5.797238 48 H 7.829237 8.930211 8.920993 7.809493 6.527297 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554547 5.485320 6.280365 7.059674 7.113788 33 H 3.026882 3.487300 3.855212 3.856304 3.435121 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739970 4.020298 4.968255 5.018360 4.062287 36 H 7.287985 8.332386 9.610017 10.006605 9.160401 37 H 8.325695 9.172152 10.535231 11.145476 10.466482 38 H 10.066359 10.689622 12.075817 12.870013 12.364817 39 H 8.212278 8.300886 9.605862 10.714785 10.652824 40 H 5.947458 6.223876 7.576577 8.563086 8.369594 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975057 4.899995 4.950438 4.019818 45 H 3.456556 4.470871 5.687096 6.109394 5.412458 46 H 3.350334 3.701532 4.811688 5.527919 5.299269 47 H 4.010484 4.736439 5.665501 5.999405 5.443907 48 H 2.669622 3.181071 3.946571 4.291787 3.922666 31 32 33 34 35 31 C 0.000000 32 H 6.409398 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436318 4.886860 4.869248 0.000000 35 H 2.792340 7.124763 4.744673 3.536191 0.000000 36 H 7.799143 8.818162 8.532572 5.316172 5.198978 37 H 9.084498 8.445232 9.244970 5.701560 6.801164 38 H 11.008105 9.197404 10.888849 7.080177 8.937885 39 H 9.483527 7.405425 9.496228 5.052374 8.091740 40 H 7.155499 6.468864 7.561536 2.809141 5.629092 41 H 3.371487 5.128939 4.060109 3.180576 4.515075 42 H 3.388359 7.822328 4.617700 6.935595 6.025900 43 H 2.133850 7.911375 3.967268 6.558014 4.529553 44 H 2.788527 5.163078 2.713082 3.618788 2.592108 45 H 4.095023 4.590954 3.806555 2.511064 3.091584 46 H 4.293517 7.293235 6.157314 2.655523 3.062374 47 H 4.447102 8.529565 6.765455 3.931328 2.517694 48 H 3.119448 7.773443 5.643901 3.749555 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309670 0.000000 38 H 4.711941 2.466508 0.000000 39 H 6.289441 4.958238 4.298490 0.000000 40 H 4.747391 4.295793 4.958644 2.481678 0.000000 41 H 8.267228 8.877205 10.190169 7.484709 5.566207 42 H 11.068916 12.228610 13.944405 11.701715 9.589327 43 H 9.644330 11.083452 13.086452 11.598491 9.273454 44 H 5.964836 7.004208 8.971379 8.267084 6.075276 45 H 4.824974 5.460554 7.270222 6.604322 4.538393 46 H 5.807147 6.867418 8.445316 6.357547 4.010934 47 H 5.388819 6.974153 8.871877 7.525284 5.128662 48 H 6.710662 8.108241 9.922740 8.075976 5.683228 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467861 5.947209 4.492622 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530348 6.492408 6.135809 4.755697 4.369863 47 H 4.901914 6.921633 6.028565 4.926374 4.844848 48 H 3.519746 5.195819 4.634691 4.446659 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367029 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0921548941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000028 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2432 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3592 3341. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 -0.000004265 -0.000002069 2 9 -0.000001201 -0.000001820 -0.000000497 3 9 0.000001871 0.000004346 0.000001576 4 8 0.000000737 0.000001323 0.000000419 5 7 -0.000002990 0.000001007 0.000001537 6 7 -0.000003081 0.000002088 0.000001930 7 7 -0.000003966 0.000003105 0.000002859 8 7 0.000000806 -0.000001303 -0.000000960 9 7 0.000001174 0.000001539 0.000000347 10 6 -0.000003703 0.000003243 0.000002628 11 6 -0.000003355 0.000001749 0.000001971 12 6 -0.000001844 -0.000000265 0.000000414 13 6 -0.000000017 -0.000000005 0.000000018 14 6 0.000000905 -0.000001562 -0.000001039 15 6 0.000002828 -0.000001147 -0.000001469 16 6 0.000000596 -0.000002243 -0.000001194 17 6 -0.000000048 -0.000003863 -0.000001910 18 6 0.000000468 -0.000002235 -0.000001289 19 6 0.000001088 0.000000893 0.000000136 20 6 0.000000575 -0.000001434 -0.000000897 21 6 -0.000000147 -0.000002264 -0.000001006 22 6 -0.000000061 -0.000001450 -0.000000777 23 6 0.000000958 0.000000060 -0.000000205 24 6 0.000001612 0.000000938 -0.000000034 25 6 0.000001482 0.000000158 -0.000000414 26 6 0.000000226 0.000000621 0.000000236 27 6 0.000000996 0.000002226 0.000000794 28 6 0.000001250 0.000002818 0.000000891 29 6 0.000000582 0.000001844 0.000000788 30 6 -0.000000191 0.000000269 0.000000220 31 6 -0.000000353 -0.000000271 -0.000000081 32 1 -0.000004062 0.000004169 0.000003317 33 1 -0.000003499 0.000001335 0.000001681 34 1 0.000000674 0.000000837 0.000000220 35 1 0.000000319 -0.000002427 -0.000001327 36 1 -0.000000290 -0.000004858 -0.000002320 37 1 -0.000000897 -0.000003462 -0.000001416 38 1 -0.000000583 -0.000002103 -0.000000846 39 1 0.000002337 0.000002143 0.000000323 40 1 0.000002041 0.000000765 -0.000000269 41 1 0.000001515 0.000003014 0.000001033 42 1 0.000000743 0.000002352 0.000000942 43 1 -0.000000714 -0.000000514 -0.000000022 44 1 -0.000002612 -0.000001253 0.000000209 45 1 -0.000002153 -0.000000907 0.000000251 46 1 0.000003420 -0.000000194 -0.000001163 47 1 0.000003485 -0.000002245 -0.000002190 48 1 0.000003102 -0.000000753 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004858 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000049 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 41 DE= 1.50D-11 DEPred=-2.02D-11 R=-7.43D-01 Trust test=-7.43D-01 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00148 0.00255 0.00290 0.00388 0.00698 Eigenvalues --- 0.01002 0.01117 0.01215 0.01327 0.01636 Eigenvalues --- 0.01681 0.01812 0.01922 0.02100 0.02107 Eigenvalues --- 0.02153 0.02160 0.02191 0.02199 0.02205 Eigenvalues --- 0.02211 0.02219 0.02224 0.02233 0.02239 Eigenvalues --- 0.02248 0.02267 0.02271 0.02296 0.02438 Eigenvalues --- 0.02486 0.02535 0.03028 0.03550 0.04550 Eigenvalues --- 0.04837 0.04987 0.05438 0.05567 0.05660 Eigenvalues --- 0.05682 0.05914 0.06545 0.06855 0.07188 Eigenvalues --- 0.07694 0.08271 0.08530 0.09551 0.12734 Eigenvalues --- 0.15310 0.15542 0.15916 0.15981 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16015 0.16033 0.16235 0.16830 0.17183 Eigenvalues --- 0.18941 0.19912 0.21307 0.22020 0.22131 Eigenvalues --- 0.22744 0.22951 0.23451 0.23628 0.24180 Eigenvalues --- 0.24572 0.24788 0.24906 0.24975 0.25023 Eigenvalues --- 0.25167 0.25437 0.25953 0.26398 0.26639 Eigenvalues --- 0.28828 0.29223 0.29583 0.30520 0.31656 Eigenvalues --- 0.33238 0.33364 0.34436 0.34566 0.34626 Eigenvalues --- 0.34648 0.34726 0.34999 0.35388 0.35490 Eigenvalues --- 0.35516 0.35534 0.35548 0.35600 0.35681 Eigenvalues --- 0.35706 0.35912 0.36183 0.36374 0.37224 Eigenvalues --- 0.38537 0.39096 0.40224 0.42504 0.42546 Eigenvalues --- 0.43086 0.43640 0.45806 0.46023 0.46614 Eigenvalues --- 0.46925 0.47059 0.47261 0.47649 0.47812 Eigenvalues --- 0.48105 0.49548 0.50055 0.50805 0.52471 Eigenvalues --- 0.52985 0.54029 0.54306 0.56418 0.60069 Eigenvalues --- 0.64918 0.68337 1.29823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.01233127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47612 0.52388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92696 0.00000 0.00000 -0.00000 0.00000 1.92697 A13 2.14274 0.00000 -0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 0.00000 -0.00000 0.00000 -0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 0.00000 1.90528 A21 1.91512 -0.00000 -0.00000 0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 -0.00000 0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 -0.00000 0.00000 -0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 -0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 -0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 -0.00000 0.00000 1.92615 A43 2.11143 -0.00000 -0.00000 0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 -0.00000 0.00000 2.24531 A45 1.99403 0.00000 -0.00000 0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 -0.00000 0.00000 2.20443 A48 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 -0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09702 A53 2.08040 -0.00000 -0.00000 0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 -0.00000 -0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 -0.00000 -0.00000 0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 -0.00000 0.00000 2.09316 A59 2.09945 -0.00000 -0.00000 0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 -0.00000 -0.00000 0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 0.00000 -0.00000 0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 -0.00000 0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 -0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 0.00000 2.08816 A70 2.09357 0.00000 -0.00000 0.00000 -0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 0.00000 0.00000 -0.00000 0.00000 2.06992 A73 2.07331 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.422608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963156 7.935198 6.652517 2 9 0 -2.032126 10.792568 2.892826 3 9 0 2.331539 9.568313 -0.072459 4 8 0 1.107687 8.410895 4.417655 5 7 0 1.139589 11.153872 5.063906 6 7 0 2.169584 10.877935 5.888371 7 7 0 2.735974 12.511867 4.433113 8 7 0 -0.479088 7.355683 6.488459 9 7 0 3.707045 4.240135 12.055726 10 6 0 3.099820 11.716747 5.474173 11 6 0 1.497544 12.123477 4.200601 12 6 0 -0.086625 10.387390 5.130823 13 6 0 -0.046795 9.169963 4.171861 14 6 0 -1.327756 8.298842 4.358225 15 6 0 -1.293944 7.069428 3.440519 16 6 0 -1.458091 7.853052 5.791284 17 6 0 -2.195122 7.250825 8.028187 18 6 0 -0.874514 7.014110 7.766942 19 6 0 2.935985 4.712622 11.333149 20 6 0 0.108777 6.431313 8.698234 21 6 0 -0.140767 6.387446 10.075641 22 6 0 0.780823 5.822377 10.942783 23 6 0 1.975716 5.298432 10.436273 24 6 0 2.241139 5.346085 9.063885 25 6 0 1.310391 5.910218 8.204075 26 6 0 0.049446 9.668487 2.734892 27 6 0 1.164458 9.370400 1.952912 28 6 0 1.249246 9.868026 0.661425 29 6 0 0.262432 10.663478 0.101313 30 6 0 -0.854617 10.967651 0.872852 31 6 0 -0.938852 10.468363 2.161506 32 1 0 4.072595 11.761394 5.942240 33 1 0 0.829880 12.506547 3.440786 34 1 0 1.008739 8.009121 5.298372 35 1 0 -2.196728 8.914561 4.111022 36 1 0 -2.751918 7.043187 8.929642 37 1 0 -1.053401 6.814293 10.477931 38 1 0 0.587628 5.791391 12.009058 39 1 0 3.170238 4.940125 8.680021 40 1 0 1.505414 5.945556 7.138530 41 1 0 1.961437 8.760585 2.358351 42 1 0 0.373066 11.032136 -0.911279 43 1 0 -1.659547 11.585386 0.492323 44 1 0 -0.930281 11.037348 4.891353 45 1 0 -0.179721 10.045057 6.163223 46 1 0 -0.401021 6.477160 3.649888 47 1 0 -2.177299 6.448385 3.604674 48 1 0 -1.274184 7.375583 2.392156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813176 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668261 4.225624 4.795681 0.000000 5 N 5.451243 3.860557 5.506087 2.818258 0.000000 6 N 5.965621 5.160905 6.105148 3.062175 1.347877 7 N 7.638831 5.297476 5.397060 4.412429 2.188721 8 N 2.556041 5.210824 7.472684 2.814171 4.367574 9 N 9.345573 12.642437 13.318198 9.082512 10.162536 10 C 7.242119 5.818448 5.997596 4.001685 2.080302 11 C 6.591768 3.992514 5.048114 3.739300 1.346685 12 C 4.074706 2.992955 5.795908 2.416924 1.447609 13 C 4.022867 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838876 15 C 3.721929 3.834925 5.632901 2.919274 5.023957 16 C 1.735999 4.167893 7.189360 2.963319 4.262913 17 C 1.717763 6.240388 9.564616 5.028942 5.927987 18 C 2.540230 6.274856 8.846409 4.134955 5.338599 19 C 8.191042 11.527659 12.410922 8.052574 9.166250 20 C 3.985398 7.570124 9.576351 4.820780 6.047600 21 C 4.698850 8.635692 10.918523 6.137246 7.033890 22 C 6.073531 9.870020 11.737646 7.027415 7.944479 23 C 6.757352 10.156374 11.348654 6.831154 7.990470 24 C 6.293082 9.273992 10.065196 5.680248 7.137480 25 C 4.977055 7.951045 9.106339 4.542185 6.114387 26 C 5.237161 2.370959 3.619282 2.352255 2.969695 27 C 6.417420 3.622727 2.345928 2.645530 3.586039 28 C 7.574520 4.074474 1.341556 4.031444 4.587730 29 C 7.795268 3.615827 2.347506 4.941598 5.063321 30 C 6.859026 2.344670 3.606016 4.790957 4.645048 31 C 5.539306 1.354691 4.061545 3.675827 3.635074 32 H 8.040277 6.892399 6.634567 4.726614 3.121391 33 H 6.752745 3.380690 4.819864 4.219694 2.135455 34 H 4.197037 4.772955 5.746887 0.973076 3.156193 35 H 2.829445 2.244551 6.199526 3.356615 4.129590 36 H 2.454710 7.142766 10.642163 6.093046 6.854595 37 H 4.420111 8.620812 11.417232 6.629208 7.276869 38 H 6.774696 10.722900 12.777693 8.047464 8.791814 39 H 7.120376 9.736904 9.936269 5.870955 7.470640 40 H 4.915587 7.350763 8.112042 3.693135 5.618225 41 H 6.585799 4.512556 2.588095 2.256525 3.704495 42 H 8.827934 4.507056 2.584959 5.983988 6.025381 43 H 7.278136 2.555346 4.507364 5.757015 5.377801 44 H 4.105802 2.295232 6.118575 3.357970 2.080315 45 H 3.526815 3.832189 6.739247 2.715679 2.044149 46 H 4.207873 4.675082 5.556796 2.570019 5.122944 47 H 3.481025 4.404513 6.601885 3.911971 5.939083 48 H 4.616977 3.535666 4.887089 3.293604 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447676 6.414617 0.000000 9 N 9.190237 11.290207 7.630518 0.000000 10 C 1.319282 1.359561 5.732036 9.979243 0.000000 11 C 2.202630 1.318566 5.645637 11.346011 2.086793 12 C 2.430018 3.601009 3.344914 10.006745 3.469656 13 C 3.282668 4.356648 2.974074 10.027455 4.252448 14 C 4.607000 5.853981 2.479453 10.053549 5.703582 15 C 5.700238 6.844386 3.167944 10.355510 6.711072 16 C 4.724337 6.413997 1.300721 8.886790 5.983582 17 C 6.065096 8.057222 2.307928 7.753767 7.382673 18 C 5.265425 7.373966 1.381142 6.861435 6.570153 19 C 8.260997 10.415312 6.489955 1.157538 9.133028 20 C 5.649310 7.878233 2.466404 5.387165 6.875807 21 C 6.560141 8.810352 3.730927 4.830874 7.750894 22 C 7.282473 9.536651 4.876414 3.507835 8.368216 23 C 7.200823 9.415391 5.083658 2.596174 8.190288 24 C 6.378900 8.546189 4.250992 3.510431 7.362655 25 C 5.547874 7.735257 2.869658 4.834082 6.661096 26 C 3.987753 4.264528 4.440459 11.389600 4.582992 27 C 4.332525 4.299986 5.227955 11.612546 4.652983 28 C 5.402583 4.840030 6.576727 12.943881 5.477677 29 C 6.096987 5.319722 7.230974 14.001167 6.166666 30 C 5.857411 5.287003 6.687479 13.824793 6.113172 31 C 4.870282 4.779169 5.350017 12.580572 5.370578 32 H 2.098774 2.151100 6.358180 9.699365 1.080449 33 H 3.230766 2.148938 6.126427 12.281239 3.148186 34 H 3.150516 4.899667 2.014179 8.194385 4.260284 35 H 5.106710 6.113584 3.321535 10.946375 6.145231 36 H 6.940879 8.957801 3.350043 7.703746 8.247744 37 H 6.925669 9.130255 4.066796 5.637160 8.143765 38 H 8.114082 10.352543 5.836258 3.484154 9.172005 39 H 6.637183 8.692300 4.894430 3.489060 7.497000 40 H 5.131509 7.207636 2.519781 5.651058 6.214408 41 H 4.121594 4.356221 4.998771 10.840697 4.443328 42 H 7.034663 6.027891 8.306540 15.012992 6.976954 43 H 6.654326 5.975684 7.432195 14.712761 6.891130 44 H 3.260156 3.978142 4.038438 10.910323 4.128315 45 H 2.507681 4.192817 2.725460 9.139237 3.744961 46 H 5.566474 6.846303 2.972437 9.619699 6.560273 47 H 6.612985 7.848081 3.467467 10.531959 7.687565 48 H 6.029056 6.828491 4.172802 11.314958 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757625 2.549381 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956348 2.519631 1.506444 2.483366 17 C 7.213108 4.762196 4.813486 3.913986 4.678859 18 C 6.667164 4.353034 4.272872 3.670875 4.347059 19 C 10.385717 8.933533 8.947006 8.926927 9.259613 20 C 7.386346 5.330585 5.292680 4.938317 5.478903 21 C 8.372706 6.360322 6.527316 6.144203 6.769029 22 C 9.256056 7.441148 7.598466 7.344073 7.883131 23 C 9.257078 7.635348 7.636895 7.540429 7.922606 24 C 8.374813 6.804572 6.617294 6.602955 6.862139 25 C 7.393741 5.607280 5.359724 5.239838 5.551377 26 C 3.205038 2.505160 1.524030 2.531367 3.009603 27 C 3.569662 3.563509 2.535950 3.625588 3.681193 28 C 4.204103 4.693593 3.806596 4.771751 4.692902 29 C 4.523413 5.049162 4.346903 5.122645 5.146824 30 C 4.235860 4.365414 3.842878 4.415226 4.688503 31 C 3.582365 3.090258 2.554043 3.111855 3.648934 32 H 3.129744 4.454817 5.178719 6.607735 7.554659 33 H 1.081590 2.861299 3.526446 4.816831 5.837198 34 H 4.286252 2.623749 1.931511 2.535158 3.104350 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138249 5.720009 5.871742 4.950027 5.679511 37 H 8.608114 6.503325 6.806538 6.303171 7.046142 38 H 10.094318 8.299876 8.557974 8.275945 8.865301 39 H 8.629232 7.271633 6.968812 7.084550 7.205222 40 H 6.840921 5.127900 4.648363 4.614640 4.772293 41 H 3.862399 3.811516 2.736678 3.877047 3.824736 42 H 5.346662 6.093769 5.429759 6.175060 6.117199 43 H 4.899805 5.042318 4.687669 5.084944 5.405498 44 H 2.747935 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184372 46 H 5.982368 4.193079 2.765704 2.163124 1.091755 47 H 6.787214 4.713365 3.502532 2.171118 1.092226 48 H 5.787525 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538871 4.937723 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486659 3.723963 1.399860 26 C 3.861347 6.237159 5.763762 10.335508 6.785592 27 C 4.890112 7.258673 6.596397 10.621772 7.433172 28 C 6.140460 8.542986 7.946293 11.971173 8.814872 29 C 6.575291 8.973355 8.565769 12.989023 9.583416 30 C 5.852852 8.173773 7.947286 12.763693 9.096323 31 C 4.503859 6.807989 6.584597 11.500520 7.753974 32 H 6.773950 7.998792 7.095078 8.946450 7.191461 33 H 5.693387 7.603781 7.196349 11.290276 8.066549 34 H 2.520430 4.276871 3.260449 7.141408 3.854668 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737760 2.724223 4.589513 2.159782 38 H 6.862662 5.071586 4.650640 2.671213 3.405930 39 H 6.184769 5.878036 4.636286 2.673148 3.405366 40 H 3.773059 4.023579 2.683425 4.600162 2.149240 41 H 4.929687 7.190508 6.351823 9.893572 7.003712 42 H 7.640946 10.040317 9.644300 14.015378 10.657399 43 H 6.484589 8.710024 8.627452 13.633683 9.850300 44 H 3.350850 5.077136 4.945560 9.820739 6.065274 45 H 2.564654 3.917609 3.498755 8.054230 4.423647 46 H 2.756094 4.794462 4.178833 8.560473 5.074228 47 H 2.696593 4.495742 4.397928 9.428036 5.583080 48 H 3.437422 5.712140 5.401734 10.235148 6.524634 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042886 9.093787 9.061963 7.971375 6.754741 27 C 8.751020 9.672302 9.444918 8.241376 7.146410 28 C 10.132820 11.058618 10.814648 9.593390 8.518189 29 C 10.859753 11.884547 11.769896 10.607433 9.452324 30 C 10.304328 11.425937 11.472134 10.405706 9.165790 31 C 8.940042 10.082326 10.183058 9.164764 7.896101 32 H 7.982277 8.432860 8.146356 7.365805 6.854336 33 H 9.077822 10.047910 10.109733 9.213202 8.150543 34 H 5.174310 6.057489 5.889050 4.773851 3.597150 35 H 6.796319 8.068480 8.396099 7.547154 6.170821 36 H 2.925990 4.245394 5.259718 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343118 9.149831 8.788603 7.530022 6.536126 42 H 11.939413 12.954793 12.814476 11.632917 10.497728 43 H 11.007509 12.181125 12.313533 11.296721 10.024928 44 H 7.008692 8.169677 8.492710 7.736821 6.502476 45 H 5.355992 6.449641 6.740572 6.029489 4.845864 46 H 6.431647 7.416995 7.286515 6.129576 4.898058 47 H 6.784142 7.936638 8.077170 7.109194 5.797249 48 H 7.829239 8.930215 8.921000 7.809502 6.527306 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554554 5.485330 6.280378 7.059687 7.113799 33 H 3.026871 3.487281 3.855193 3.856291 3.435115 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739971 4.020299 4.968255 5.018361 4.062289 36 H 7.287988 8.332387 9.610018 10.006608 9.160406 37 H 8.325705 9.172161 10.535240 11.145485 10.466492 38 H 10.066364 10.689626 12.075822 12.870019 12.364822 39 H 8.212265 8.300872 9.605847 10.714771 10.652812 40 H 5.947444 6.223860 7.576562 8.563073 8.369582 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975057 4.899994 4.950436 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350329 3.701524 4.811680 5.527911 5.299262 47 H 4.010483 4.736436 5.665499 5.999403 5.443905 48 H 2.669620 3.181070 3.946569 4.291783 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409406 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436318 4.886853 4.869236 0.000000 35 H 2.792341 7.124762 4.744675 3.536191 0.000000 36 H 7.799148 8.818165 8.532592 5.316173 5.198978 37 H 9.084508 8.445244 9.244994 5.701567 6.801165 38 H 11.008111 9.197403 10.888861 7.080181 8.937886 39 H 9.483516 7.405362 9.496188 5.052361 8.091737 40 H 7.155487 6.468810 7.561498 2.809122 5.629090 41 H 3.371487 5.128947 4.060088 3.180576 4.515075 42 H 3.388359 7.822343 4.617688 6.935595 6.025901 43 H 2.133850 7.911386 3.967269 6.558013 4.529554 44 H 2.788527 5.163078 2.713090 3.618788 2.592109 45 H 4.095022 4.590952 3.806559 2.511063 3.091580 46 H 4.293511 7.293232 6.157300 2.655528 3.062373 47 H 4.447101 8.529563 6.765450 3.931329 2.517695 48 H 3.119444 7.773447 5.643890 3.749560 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309664 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289444 4.958238 4.298490 0.000000 40 H 4.747394 4.295794 4.958643 2.481678 0.000000 41 H 8.267227 8.877212 10.190173 7.484693 5.566189 42 H 11.068919 12.228619 13.944410 11.701701 9.589314 43 H 9.644336 11.083462 13.086458 11.598479 9.273443 44 H 5.964853 7.004228 8.971391 8.267066 6.075258 45 H 4.824987 5.460573 7.270233 6.604303 4.538371 46 H 5.807143 6.867418 8.445321 6.357563 4.010950 47 H 5.388809 6.974145 8.871874 7.525300 5.128679 48 H 6.710656 8.108240 9.922743 8.075988 5.683240 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492621 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530341 6.492400 6.135803 4.755698 4.369864 47 H 4.901911 6.921631 6.028564 4.926376 4.844847 48 H 3.519747 5.195815 4.634686 4.446659 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722904 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923445487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000001 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2346 1314. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000029 -0.000004234 -0.000002103 2 9 -0.000001176 -0.000001836 -0.000000528 3 9 0.000001933 0.000004347 0.000001539 4 8 0.000000730 0.000001282 0.000000390 5 7 -0.000002878 0.000001079 0.000001407 6 7 -0.000002954 0.000001936 0.000001800 7 7 -0.000004126 0.000003226 0.000002904 8 7 0.000000792 -0.000001380 -0.000000886 9 7 0.000001206 0.000001509 0.000000388 10 6 -0.000003669 0.000003191 0.000002751 11 6 -0.000003439 0.000001802 0.000001977 12 6 -0.000001950 -0.000000370 0.000000428 13 6 0.000000009 0.000000047 0.000000030 14 6 0.000000884 -0.000001590 -0.000001036 15 6 0.000002855 -0.000001159 -0.000001462 16 6 0.000000501 -0.000002185 -0.000001261 17 6 0.000000011 -0.000003819 -0.000001924 18 6 0.000000450 -0.000002261 -0.000001244 19 6 0.000000892 0.000001008 -0.000000053 20 6 0.000000587 -0.000001426 -0.000000908 21 6 -0.000000139 -0.000002219 -0.000001025 22 6 0.000000163 -0.000001506 -0.000000783 23 6 0.000000975 0.000000047 -0.000000168 24 6 0.000001574 0.000000873 0.000000101 25 6 0.000001496 0.000000108 -0.000000375 26 6 0.000000218 0.000000650 0.000000252 27 6 0.000001036 0.000002243 0.000000767 28 6 0.000001213 0.000002795 0.000001007 29 6 0.000000571 0.000001860 0.000000743 30 6 -0.000000206 0.000000274 0.000000195 31 6 -0.000000376 -0.000000266 -0.000000011 32 1 -0.000004033 0.000004174 0.000003317 33 1 -0.000003481 0.000001318 0.000001749 34 1 0.000000683 0.000000849 0.000000214 35 1 0.000000316 -0.000002444 -0.000001321 36 1 -0.000000271 -0.000004848 -0.000002305 37 1 -0.000000886 -0.000003408 -0.000001416 38 1 -0.000000575 -0.000002052 -0.000000873 39 1 0.000002273 0.000002114 0.000000316 40 1 0.000002009 0.000000728 -0.000000275 41 1 0.000001507 0.000003024 0.000001025 42 1 0.000000740 0.000002357 0.000000937 43 1 -0.000000712 -0.000000519 -0.000000029 44 1 -0.000002592 -0.000001253 0.000000174 45 1 -0.000002177 -0.000000866 0.000000272 46 1 0.000003412 -0.000000200 -0.000001170 47 1 0.000003475 -0.000002243 -0.000002193 48 1 0.000003101 -0.000000758 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004848 RMS 0.000001834 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 0.000000062 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 42 DE= -3.73D-11 DEPred=-1.42D-11 R= 2.62D+00 Trust test= 2.62D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00160 0.00276 0.00354 0.00500 0.00703 Eigenvalues --- 0.01004 0.01055 0.01241 0.01310 0.01642 Eigenvalues --- 0.01688 0.01813 0.01921 0.02100 0.02109 Eigenvalues --- 0.02153 0.02161 0.02192 0.02199 0.02202 Eigenvalues --- 0.02211 0.02218 0.02224 0.02233 0.02244 Eigenvalues --- 0.02251 0.02267 0.02270 0.02297 0.02439 Eigenvalues --- 0.02487 0.02547 0.03042 0.03552 0.04593 Eigenvalues --- 0.04828 0.04998 0.05402 0.05566 0.05642 Eigenvalues --- 0.05676 0.05908 0.06547 0.06782 0.07021 Eigenvalues --- 0.07566 0.08273 0.08482 0.09485 0.12668 Eigenvalues --- 0.15138 0.15528 0.15881 0.15963 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16010 0.16033 0.16209 0.16828 0.17242 Eigenvalues --- 0.18962 0.19427 0.21213 0.22016 0.22179 Eigenvalues --- 0.22840 0.22938 0.23404 0.23608 0.24143 Eigenvalues --- 0.24574 0.24787 0.24887 0.24973 0.25018 Eigenvalues --- 0.25173 0.25320 0.25933 0.26190 0.26877 Eigenvalues --- 0.28586 0.29234 0.29550 0.30485 0.31532 Eigenvalues --- 0.33045 0.33257 0.34477 0.34561 0.34630 Eigenvalues --- 0.34676 0.34739 0.34991 0.35383 0.35489 Eigenvalues --- 0.35509 0.35532 0.35547 0.35591 0.35657 Eigenvalues --- 0.35700 0.35885 0.36161 0.36356 0.37138 Eigenvalues --- 0.38477 0.39083 0.40192 0.42497 0.42522 Eigenvalues --- 0.43111 0.43546 0.45806 0.46059 0.46601 Eigenvalues --- 0.46923 0.46999 0.47264 0.47611 0.47828 Eigenvalues --- 0.48089 0.49293 0.49784 0.50745 0.52399 Eigenvalues --- 0.52954 0.53960 0.54258 0.56299 0.60058 Eigenvalues --- 0.64869 0.67855 1.29680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.36862621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60084168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94849 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.849364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.935257 6.652533 2 9 0 -2.032132 10.792546 2.892818 3 9 0 2.331555 9.568333 -0.072452 4 8 0 1.107700 8.410905 4.417660 5 7 0 1.139570 11.153888 5.063900 6 7 0 2.169574 10.877961 5.888357 7 7 0 2.735927 12.511919 4.433113 8 7 0 -0.479084 7.355666 6.488455 9 7 0 3.707019 4.240070 12.055716 10 6 0 3.099794 11.716793 5.474162 11 6 0 1.497504 12.123508 4.200603 12 6 0 -0.086633 10.387389 5.130821 13 6 0 -0.046789 9.169962 4.171860 14 6 0 -1.327743 8.298829 4.358221 15 6 0 -1.293910 7.069408 3.440526 16 6 0 -1.458081 7.853053 5.791284 17 6 0 -2.195103 7.250883 8.028205 18 6 0 -0.874505 7.014124 7.766947 19 6 0 2.935966 4.712570 11.333141 20 6 0 0.108779 6.431310 8.698236 21 6 0 -0.140745 6.387482 10.075648 22 6 0 0.780839 5.822397 10.942787 23 6 0 1.975704 5.298396 10.436269 24 6 0 2.241106 5.346010 9.063875 25 6 0 1.310365 5.910160 8.204068 26 6 0 0.049452 9.668485 2.734891 27 6 0 1.164470 9.370409 1.952916 28 6 0 1.249257 9.868035 0.661428 29 6 0 0.262435 10.663475 0.101312 30 6 0 -0.854619 10.967637 0.872847 31 6 0 -0.938852 10.468350 2.161502 32 1 0 4.072570 11.761452 5.942224 33 1 0 0.829828 12.506573 3.440796 34 1 0 1.008750 8.009123 5.298373 35 1 0 -2.196720 8.914536 4.111007 36 1 0 -2.751895 7.043272 8.929669 37 1 0 -1.053356 6.814372 10.477944 38 1 0 0.587661 5.791442 12.009066 39 1 0 3.170184 4.940007 8.680004 40 1 0 1.505371 5.945467 7.138519 41 1 0 1.961454 8.760604 2.358357 42 1 0 0.373069 11.032133 -0.911280 43 1 0 -1.659554 11.585364 0.492315 44 1 0 -0.930298 11.037336 4.891351 45 1 0 -0.179723 10.045056 6.163221 46 1 0 -0.400987 6.477146 3.649912 47 1 0 -2.177264 6.448361 3.604674 48 1 0 -1.274138 7.375555 2.392161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813140 0.000000 3 F 8.713558 5.416022 0.000000 4 O 4.668252 4.225624 4.795682 0.000000 5 N 5.451193 3.860551 5.506081 2.818262 0.000000 6 N 5.965581 5.160899 6.105130 3.062172 1.347877 7 N 7.638779 5.297465 5.397067 4.412446 2.188721 8 N 2.556042 5.210825 7.472690 2.814179 4.367595 9 N 9.345573 12.642448 13.318212 9.082524 10.162587 10 C 7.242075 5.818439 5.997583 4.001692 2.080302 11 C 6.591714 3.992504 5.048125 3.739316 1.346686 12 C 4.074655 2.992954 5.795907 2.416924 1.447609 13 C 4.022847 2.865364 4.881538 1.403364 2.477730 14 C 2.840872 2.976943 5.884978 2.438745 3.838877 15 C 3.721960 3.834933 5.632908 2.919269 5.023957 16 C 1.735999 4.167883 7.189362 2.963321 4.262908 17 C 1.717763 6.240363 9.564615 5.028936 5.927950 18 C 2.540231 6.274847 8.846412 4.134956 5.338596 19 C 8.191042 11.527669 12.410935 8.052585 9.166297 20 C 3.985398 7.570122 9.576357 4.820785 6.047616 21 C 4.698851 8.635680 10.918517 6.137237 7.033878 22 C 6.073531 9.870014 11.737643 7.027411 7.944482 23 C 6.757351 10.156381 11.348666 6.831163 7.990509 24 C 6.293081 9.274009 10.065221 5.680273 7.137550 25 C 4.977054 7.951060 9.106363 4.542212 6.114450 26 C 5.237143 2.370959 3.619282 2.352255 2.969690 27 C 6.417412 3.622727 2.345928 2.645531 3.586034 28 C 7.574510 4.074474 1.341555 4.031445 4.587724 29 C 7.795253 3.615827 2.347507 4.941599 5.063314 30 C 6.859004 2.344670 3.606016 4.790957 4.645041 31 C 5.539281 1.354691 4.061545 3.675827 3.635068 32 H 8.040238 6.892390 6.634548 4.726618 3.121390 33 H 6.752684 3.380678 4.819891 4.219713 2.135454 34 H 4.197030 4.772955 5.746888 0.973076 3.156206 35 H 2.829440 2.244548 6.199521 3.356616 4.129593 36 H 2.454711 7.142736 10.642161 6.093038 6.854548 37 H 4.420113 8.620789 11.417215 6.629187 7.276826 38 H 6.774698 10.722888 12.777683 8.047452 8.791801 39 H 7.120375 9.736931 9.936307 5.870992 7.470737 40 H 4.915585 7.350787 8.112080 3.693183 5.618318 41 H 6.585795 4.512556 2.588095 2.256527 3.704492 42 H 8.827919 4.507056 2.584959 5.983989 6.025374 43 H 7.278111 2.555346 4.507364 5.757015 5.377793 44 H 4.105736 2.295233 6.118579 3.357970 2.080315 45 H 3.526762 3.832192 6.739244 2.715675 2.044150 46 H 4.207899 4.675093 5.556818 2.570018 5.122947 47 H 3.481077 4.404514 6.601889 3.911970 5.939084 48 H 4.617006 3.535681 4.887087 3.293592 5.219193 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447704 6.414645 0.000000 9 N 9.190303 11.290288 7.630518 0.000000 10 C 1.319282 1.359562 5.732066 9.979327 0.000000 11 C 2.202630 1.318566 5.645660 11.346073 2.086793 12 C 2.430018 3.601010 3.344926 10.006773 3.469656 13 C 3.282665 4.356655 2.974081 10.027467 4.252449 14 C 4.607002 5.853986 2.479451 10.053546 5.703586 15 C 5.700234 6.844395 3.167926 10.355479 6.711073 16 C 4.724338 6.413997 1.300721 8.886789 5.983584 17 C 6.065068 8.057186 2.307928 7.753766 7.382643 18 C 5.265430 7.373970 1.381142 6.861434 6.570161 19 C 8.261058 10.415385 6.489954 1.157538 9.133106 20 C 5.649336 7.878260 2.466404 5.387165 6.875838 21 C 6.560136 8.810345 3.730926 4.830873 7.750891 22 C 7.282485 9.536663 4.876413 3.507834 8.368233 23 C 7.200877 9.415452 5.083658 2.596174 8.190354 24 C 6.378990 8.546289 4.250992 3.510430 7.362762 25 C 5.547955 7.735344 2.869659 4.834082 6.661188 26 C 3.987743 4.264530 4.440464 11.389612 4.582985 27 C 4.332510 4.299993 5.227961 11.612559 4.652975 28 C 5.402566 4.840033 6.576732 12.943894 5.477665 29 C 6.096972 5.319718 7.230978 14.001181 6.166652 30 C 5.857399 5.286995 6.687482 13.824806 6.113159 31 C 4.870271 4.779163 5.350020 12.580584 5.370567 32 H 2.098774 2.151100 6.358213 9.699464 1.080449 33 H 3.230766 2.148938 6.126444 12.281293 3.148186 34 H 3.150528 4.899693 2.014187 8.194395 4.260303 35 H 5.106715 6.113586 3.321537 10.946377 6.145234 36 H 6.940841 8.957751 3.350043 7.703745 8.247702 37 H 6.925630 9.130208 4.066794 5.637160 8.143723 38 H 8.114075 10.352533 5.836257 3.484154 9.171999 39 H 6.637305 8.692440 4.894431 3.489059 7.497147 40 H 5.131624 7.207758 2.519783 5.651058 6.214537 41 H 4.121579 4.356235 4.998778 10.840710 4.443323 42 H 7.034647 6.027885 8.306543 15.013006 6.976938 43 H 6.654315 5.975671 7.432197 14.712774 6.891115 44 H 3.260157 3.978139 4.038443 10.910347 4.128314 45 H 2.507683 4.192816 2.725475 9.139263 3.744961 46 H 5.566470 6.846322 2.972410 9.619656 6.560279 47 H 6.612985 7.848089 3.467450 10.531925 7.687568 48 H 6.029045 6.828495 4.172784 11.314923 6.890310 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333032 1.550266 0.000000 14 C 4.757629 2.549382 1.560271 0.000000 15 C 5.823542 3.914539 2.549997 1.534530 0.000000 16 C 5.431623 2.956339 2.519628 1.506444 2.483367 17 C 7.213068 4.762158 4.813472 3.913986 4.678875 18 C 6.667162 4.353024 4.272868 3.670873 4.347054 19 C 10.385773 8.933557 8.947017 8.926924 9.259584 20 C 7.386364 5.330590 5.292683 4.938315 5.478888 21 C 8.372694 6.360306 6.527307 6.144199 6.769021 22 C 9.256061 7.441143 7.598461 7.344069 7.883117 23 C 9.257124 7.635369 7.636905 7.540426 7.922580 24 C 8.374893 6.804615 6.617317 6.602954 6.862105 25 C 7.393811 5.607319 5.359746 5.239837 5.551345 26 C 3.205043 2.505159 1.524030 2.531368 3.009609 27 C 3.569673 3.563508 2.535950 3.625590 3.681199 28 C 4.204111 4.693592 3.806596 4.771752 4.692910 29 C 4.523414 5.049162 4.346902 5.122645 5.146832 30 C 4.235856 4.365413 3.842878 4.415225 4.688512 31 C 3.582361 3.090257 2.554042 3.111854 3.648942 32 H 3.129744 4.454817 5.178719 6.607739 7.554660 33 H 1.081590 2.861298 3.526456 4.816835 5.837211 34 H 4.286274 2.623754 1.931513 2.535156 3.104336 35 H 4.894162 2.767993 2.165906 1.093312 2.160812 36 H 8.138197 5.719963 5.871725 4.950027 5.679532 37 H 8.608067 6.503286 6.806517 6.303167 7.046145 38 H 10.094304 8.299859 8.557963 8.275941 8.865291 39 H 8.629344 7.271694 6.968845 7.084549 7.205179 40 H 6.841024 5.127962 4.648401 4.614640 4.772250 41 H 3.862415 3.811515 2.736678 3.877049 3.824739 42 H 5.346663 6.093768 5.429759 6.175059 6.117208 43 H 4.899798 5.042318 4.687668 5.084943 5.405507 44 H 2.747931 1.091580 2.187543 2.818087 4.240467 45 H 3.314351 1.091654 2.179216 2.761392 4.184371 46 H 5.982385 4.193079 2.765708 2.163124 1.091754 47 H 6.787220 4.713365 3.502533 2.171117 1.092226 48 H 5.787532 4.240469 2.809557 2.172717 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430972 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026198 2.502235 3.721930 1.400517 22 C 5.972798 4.403589 3.774432 2.455333 2.420837 23 C 6.316093 5.196788 4.265289 1.438636 2.790997 24 C 5.538872 4.937722 3.764526 2.456348 2.420410 25 C 4.154594 3.757229 2.486658 3.723962 1.399860 26 C 3.861345 6.237147 5.763759 10.335519 6.785595 27 C 4.890113 7.258668 6.596398 10.621784 7.433178 28 C 6.140460 8.542980 7.946294 11.971185 8.814877 29 C 6.575289 8.973344 8.565767 12.989034 9.583419 30 C 5.852847 8.173757 7.947281 12.763704 9.096324 31 C 4.503853 6.807971 6.584591 11.500530 7.753974 32 H 6.773955 7.998767 7.095090 8.946541 7.191499 33 H 5.693379 7.603737 7.196342 11.290324 8.066561 34 H 2.520431 4.276866 3.260449 7.141417 3.854673 35 H 2.120298 4.255841 4.327322 9.806131 5.703017 36 H 3.489865 1.079702 2.208475 6.600046 2.934538 37 H 4.817411 2.737764 2.724223 4.589512 2.159782 38 H 6.862661 5.071588 4.650640 2.671212 3.405930 39 H 6.184770 5.878035 4.636285 2.673148 3.405366 40 H 3.773059 4.023576 2.683423 4.600162 2.149239 41 H 4.929691 7.190507 6.351827 9.893583 7.003718 42 H 7.640944 10.040306 9.644297 14.015391 10.657402 43 H 6.484582 8.710005 8.627446 13.633694 9.850300 44 H 3.350834 5.077086 4.945543 9.820759 6.065272 45 H 2.564647 3.917566 3.498744 8.054253 4.423651 46 H 2.756092 4.794473 4.178821 8.560432 5.074203 47 H 2.696599 4.495774 4.397930 9.428005 5.583068 48 H 3.437423 5.712154 5.401728 10.235115 6.524618 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042877 9.093782 9.061972 7.971397 6.754762 27 C 8.751012 9.672298 9.444928 8.241400 7.146434 28 C 10.132813 11.058615 10.814658 9.593414 8.518212 29 C 10.859744 11.884543 11.769906 10.607455 9.452344 30 C 10.304318 11.425932 11.472142 10.405726 9.165808 31 C 8.940032 10.082321 10.183066 9.164784 7.896119 32 H 7.982278 8.432882 8.146433 7.365926 6.854439 33 H 9.077805 10.047910 10.109772 9.213272 8.150604 34 H 5.174303 6.057485 5.889058 4.773874 3.597177 35 H 6.796321 8.068482 8.396102 7.547157 6.170824 36 H 2.925993 4.245396 5.259717 5.275297 4.279298 37 H 1.084867 2.136438 3.387495 3.874166 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343112 9.149828 8.788614 7.530048 6.536152 42 H 11.939404 12.954789 12.814486 11.632939 10.497748 43 H 11.007499 12.181120 12.313541 11.296740 10.024944 44 H 7.008671 8.169667 8.492725 7.736856 6.502507 45 H 5.355973 6.449634 6.740592 6.029530 4.845903 46 H 6.431629 7.416970 7.286477 6.129529 4.898014 47 H 6.784145 7.936631 8.077143 7.109152 5.797210 48 H 7.829230 8.930198 8.920971 7.809466 6.527274 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554545 5.485318 6.280361 7.059669 7.113783 33 H 3.026885 3.487305 3.855216 3.856306 3.435119 34 H 3.200809 3.615167 5.001466 5.883198 5.640056 35 H 2.739968 4.020295 4.968251 5.018355 4.062283 36 H 7.287973 8.332380 9.610011 10.006594 9.160386 37 H 8.325684 9.172142 10.535221 11.145465 10.466470 38 H 10.066353 10.689616 12.075811 12.870007 12.364811 39 H 8.212298 8.300908 9.605883 10.714805 10.652843 40 H 5.947479 6.223900 7.576599 8.563105 8.369611 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735687 3.975060 4.899998 4.950441 4.019821 45 H 3.456555 4.470870 5.687095 6.109393 5.412458 46 H 3.350344 3.701543 4.811701 5.527932 5.299281 47 H 4.010485 4.736440 5.665503 5.999406 5.443908 48 H 2.669623 3.181068 3.946571 4.291791 3.922674 31 32 33 34 35 31 C 0.000000 32 H 6.409394 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436318 4.886871 4.869257 0.000000 35 H 2.792336 7.124766 4.744672 3.536191 0.000000 36 H 7.799126 8.818127 8.532533 5.316166 5.198976 37 H 9.084486 8.445204 9.244944 5.701549 6.801166 38 H 11.008099 9.197401 10.888843 7.080171 8.937888 39 H 9.483545 7.405529 9.496288 5.052395 8.091741 40 H 7.155516 6.468950 7.561589 2.809172 5.629092 41 H 3.371487 5.128938 4.060115 3.180576 4.515073 42 H 3.388359 7.822323 4.617702 6.935595 6.025894 43 H 2.133850 7.911369 3.967265 6.558014 4.529548 44 H 2.788530 5.163077 2.713082 3.618791 2.592112 45 H 4.095023 4.590953 3.806555 2.511066 3.091592 46 H 4.293527 7.293237 6.157323 2.655511 3.062374 47 H 4.447103 8.529567 6.765456 3.931321 2.517691 48 H 3.119456 7.773438 5.643905 3.749541 2.484764 36 37 38 39 40 36 H 0.000000 37 H 2.309672 0.000000 38 H 4.711942 2.466508 0.000000 39 H 6.289441 4.958238 4.298490 0.000000 40 H 4.747389 4.295793 4.958643 2.481678 0.000000 41 H 8.267226 8.877195 10.190163 7.484732 5.566233 42 H 11.068906 12.228599 13.944399 11.701735 9.589346 43 H 9.644312 11.083440 13.086446 11.598508 9.273469 44 H 5.964794 7.004183 8.971369 8.267119 6.075309 45 H 4.824936 5.460530 7.270214 6.604362 4.538433 46 H 5.807159 6.867411 8.445299 6.357506 4.010893 47 H 5.388848 6.974165 8.871875 7.525245 5.128622 48 H 6.710677 8.108240 9.922730 8.075943 5.683198 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467863 5.947212 4.492624 0.000000 45 H 4.550983 7.164389 6.059838 1.779223 0.000000 46 H 3.530357 6.492422 6.135821 4.755699 4.369858 47 H 4.901914 6.921634 6.028566 4.926373 4.844848 48 H 3.519739 5.195823 4.634701 4.446664 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367034 0.0722901 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922067822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000021 0.000018 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 392. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2367 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 392. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 2777 2682. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000085 -0.000004338 -0.000002104 2 9 -0.000001186 -0.000001768 -0.000000551 3 9 0.000002000 0.000004323 0.000001479 4 8 0.000000766 0.000001217 0.000000354 5 7 -0.000003104 0.000001295 0.000001482 6 7 -0.000002838 0.000002013 0.000001820 7 7 -0.000003814 0.000002855 0.000002824 8 7 0.000000677 -0.000001186 -0.000000906 9 7 0.000001110 0.000001618 0.000000284 10 6 -0.000003621 0.000003436 0.000002865 11 6 -0.000003805 0.000001568 0.000002066 12 6 -0.000001806 -0.000000464 0.000000346 13 6 -0.000000315 0.000000103 -0.000000008 14 6 0.000001197 -0.000001419 -0.000000988 15 6 0.000002755 -0.000001107 -0.000001387 16 6 0.000000663 -0.000002380 -0.000001221 17 6 -0.000000035 -0.000003987 -0.000001833 18 6 0.000000440 -0.000002204 -0.000001262 19 6 0.000001222 0.000000756 0.000000252 20 6 0.000000585 -0.000001457 -0.000000870 21 6 -0.000000127 -0.000002255 -0.000001102 22 6 0.000000009 -0.000001509 -0.000000837 23 6 0.000000879 0.000000124 -0.000000214 24 6 0.000001558 0.000000995 -0.000000020 25 6 0.000001398 0.000000151 -0.000000385 26 6 0.000000317 0.000000570 0.000000190 27 6 0.000001067 0.000002150 0.000000828 28 6 0.000000974 0.000002862 0.000001056 29 6 0.000000773 0.000001856 0.000000637 30 6 -0.000000219 0.000000252 0.000000321 31 6 -0.000000438 -0.000000251 -0.000000102 32 1 -0.000004011 0.000004175 0.000003327 33 1 -0.000003464 0.000001398 0.000001670 34 1 0.000000628 0.000000851 0.000000198 35 1 0.000000338 -0.000002380 -0.000001336 36 1 -0.000000287 -0.000004859 -0.000002300 37 1 -0.000000933 -0.000003443 -0.000001418 38 1 -0.000000585 -0.000002108 -0.000000840 39 1 0.000002343 0.000002158 0.000000329 40 1 0.000002057 0.000000790 -0.000000294 41 1 0.000001486 0.000003043 0.000001003 42 1 0.000000718 0.000002353 0.000000960 43 1 -0.000000727 -0.000000507 -0.000000031 44 1 -0.000002633 -0.000001221 0.000000147 45 1 -0.000002136 -0.000000845 0.000000304 46 1 0.000003452 -0.000000179 -0.000001165 47 1 0.000003475 -0.000002275 -0.000002193 48 1 0.000003112 -0.000000774 -0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004859 RMS 0.000001839 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 0.000000086 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 43 DE= 5.09D-11 DEPred=-2.85D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00159 0.00272 0.00294 0.00382 0.00695 Eigenvalues --- 0.00995 0.01107 0.01227 0.01337 0.01636 Eigenvalues --- 0.01685 0.01814 0.01921 0.02100 0.02107 Eigenvalues --- 0.02153 0.02160 0.02191 0.02199 0.02204 Eigenvalues --- 0.02211 0.02221 0.02225 0.02233 0.02240 Eigenvalues --- 0.02249 0.02267 0.02270 0.02294 0.02443 Eigenvalues --- 0.02486 0.02546 0.03035 0.03555 0.04537 Eigenvalues --- 0.04814 0.04986 0.05431 0.05567 0.05667 Eigenvalues --- 0.05701 0.05922 0.06549 0.06872 0.07110 Eigenvalues --- 0.07802 0.08269 0.08536 0.09558 0.12734 Eigenvalues --- 0.15169 0.15473 0.15923 0.15961 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16014 0.16033 0.16233 0.16834 0.17148 Eigenvalues --- 0.18944 0.19928 0.21283 0.22012 0.22031 Eigenvalues --- 0.22711 0.22948 0.23451 0.23642 0.24175 Eigenvalues --- 0.24574 0.24798 0.24905 0.24974 0.25019 Eigenvalues --- 0.25173 0.25410 0.25958 0.26417 0.26684 Eigenvalues --- 0.28959 0.29254 0.29588 0.30485 0.31530 Eigenvalues --- 0.33197 0.33386 0.34343 0.34558 0.34594 Eigenvalues --- 0.34637 0.34721 0.35003 0.35389 0.35490 Eigenvalues --- 0.35510 0.35536 0.35546 0.35593 0.35651 Eigenvalues --- 0.35701 0.35901 0.36157 0.36350 0.37205 Eigenvalues --- 0.38519 0.39089 0.40263 0.42515 0.42540 Eigenvalues --- 0.43061 0.43592 0.45807 0.45986 0.46584 Eigenvalues --- 0.46924 0.47032 0.47277 0.47683 0.47858 Eigenvalues --- 0.48085 0.49560 0.49939 0.50866 0.52323 Eigenvalues --- 0.52931 0.53974 0.54298 0.56319 0.60076 Eigenvalues --- 0.64886 0.67900 1.29741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.31906849D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46017 0.53983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 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-0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00389 -0.00000 -0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 D104 3.13189 0.00000 -0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 0.00000 -0.00000 -0.02307 D106 3.10557 -0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D123 -0.01023 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 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 0.000023 0.000004 NO Predicted change in Energy=-3.095369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963147 7.935218 6.652522 2 9 0 -2.032127 10.792560 2.892824 3 9 0 2.331547 9.568323 -0.072456 4 8 0 1.107693 8.410896 4.417656 5 7 0 1.139581 11.153877 5.063904 6 7 0 2.169585 10.877941 5.888357 7 7 0 2.735950 12.511893 4.433112 8 7 0 -0.479086 7.355675 6.488457 9 7 0 3.707034 4.240113 12.055725 10 6 0 3.099812 11.716765 5.474161 11 6 0 1.497522 12.123494 4.200606 12 6 0 -0.086627 10.387387 5.130824 13 6 0 -0.046792 9.169961 4.171861 14 6 0 -1.327750 8.298836 4.358223 15 6 0 -1.293930 7.069420 3.440521 16 6 0 -1.458087 7.853051 5.791283 17 6 0 -2.195116 7.250844 8.028193 18 6 0 -0.874511 7.014114 7.766944 19 6 0 2.935977 4.712604 11.333148 20 6 0 0.108777 6.431311 8.698234 21 6 0 -0.140757 6.387465 10.075644 22 6 0 0.780831 5.822390 10.942786 23 6 0 1.975711 5.298419 10.436273 24 6 0 2.241123 5.346051 9.063882 25 6 0 1.310378 5.910190 8.204072 26 6 0 0.049450 9.668486 2.734892 27 6 0 1.164464 9.370404 1.952914 28 6 0 1.249252 9.868031 0.661427 29 6 0 0.262435 10.663479 0.101314 30 6 0 -0.854616 10.967647 0.872852 31 6 0 -0.938851 10.468359 2.161505 32 1 0 4.072590 11.761415 5.942221 33 1 0 0.829849 12.506566 3.440800 34 1 0 1.008744 8.009120 5.298372 35 1 0 -2.196724 8.914550 4.111016 36 1 0 -2.751910 7.043216 8.929651 37 1 0 -1.053381 6.814333 10.477936 38 1 0 0.587644 5.791421 12.009063 39 1 0 3.170212 4.940070 8.680015 40 1 0 1.505393 5.945511 7.138525 41 1 0 1.961445 8.760593 2.358353 42 1 0 0.373069 11.032138 -0.911278 43 1 0 -1.659548 11.585380 0.492322 44 1 0 -0.930287 11.037340 4.891355 45 1 0 -0.179718 10.045053 6.163224 46 1 0 -0.401008 6.477154 3.649896 47 1 0 -2.177285 6.448375 3.604672 48 1 0 -1.274165 7.375572 2.392157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813162 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668258 4.225625 4.795681 0.000000 5 N 5.451226 3.860553 5.506083 2.818262 0.000000 6 N 5.965611 5.160901 6.105131 3.062171 1.347877 7 N 7.638812 5.297467 5.397062 4.412441 2.188721 8 N 2.556041 5.210824 7.472687 2.814174 4.367583 9 N 9.345572 12.642440 13.318204 9.082517 10.162555 10 C 7.242107 5.818441 5.997582 4.001688 2.080302 11 C 6.591747 3.992506 5.048123 3.739313 1.346685 12 C 4.074687 2.992955 5.795908 2.416924 1.447609 13 C 4.022860 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976945 5.884978 2.438744 3.838876 15 C 3.721941 3.834929 5.632904 2.919271 5.023957 16 C 1.735999 4.167889 7.189361 2.963320 4.262912 17 C 1.717763 6.240379 9.564616 5.028940 5.927974 18 C 2.540230 6.274852 8.846410 4.134956 5.338599 19 C 8.191042 11.527662 12.410928 8.052578 9.166268 20 C 3.985398 7.570122 9.576354 4.820782 6.047607 21 C 4.698850 8.635684 10.918520 6.137241 7.033882 22 C 6.073531 9.870015 11.737644 7.027412 7.944477 23 C 6.757351 10.156376 11.348660 6.831158 7.990485 24 C 6.293081 9.274000 10.065208 5.680260 7.137511 25 C 4.977054 7.951052 9.106352 4.542198 6.114417 26 C 5.237154 2.370959 3.619282 2.352255 2.969692 27 C 6.417417 3.622727 2.345928 2.645530 3.586036 28 C 7.574516 4.074474 1.341556 4.031444 4.587726 29 C 7.795262 3.615827 2.347506 4.941598 5.063316 30 C 6.859018 2.344670 3.606016 4.790957 4.645043 31 C 5.539297 1.354691 4.061545 3.675827 3.635070 32 H 8.040268 6.892392 6.634547 4.726615 3.121391 33 H 6.752719 3.380681 4.819889 4.219711 2.135455 34 H 4.197035 4.772955 5.746887 0.973076 3.156200 35 H 2.829444 2.244550 6.199524 3.356615 4.129590 36 H 2.454711 7.142755 10.642163 6.093044 6.854579 37 H 4.420112 8.620798 11.417223 6.629197 7.276845 38 H 6.774697 10.722891 12.777687 8.047457 8.791803 39 H 7.120375 9.736917 9.936288 5.870973 7.470684 40 H 4.915586 7.350776 8.112062 3.693159 5.618270 41 H 6.585798 4.512556 2.588095 2.256525 3.704494 42 H 8.827929 4.507056 2.584959 5.983988 6.025376 43 H 7.278127 2.555346 4.507364 5.757014 5.377795 44 H 4.105776 2.295233 6.118577 3.357970 2.080315 45 H 3.526797 3.832192 6.739245 2.715677 2.044150 46 H 4.207882 4.675087 5.556806 2.570017 5.122946 47 H 3.481044 4.404514 6.601887 3.911970 5.939083 48 H 4.616988 3.535673 4.887089 3.293598 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447689 6.414631 0.000000 9 N 9.190263 11.290242 7.630518 0.000000 10 C 1.319282 1.359561 5.732051 9.979280 0.000000 11 C 2.202630 1.318566 5.645648 11.346036 2.086793 12 C 2.430019 3.601009 3.344917 10.006752 3.469656 13 C 3.282664 4.356652 2.974077 10.027459 4.252448 14 C 4.607000 5.853983 2.479452 10.053548 5.703583 15 C 5.700234 6.844391 3.167937 10.355499 6.711071 16 C 4.724340 6.413999 1.300721 8.886789 5.983585 17 C 6.065092 8.057211 2.307928 7.753766 7.382667 18 C 5.265431 7.373971 1.381142 6.861434 6.570161 19 C 8.261022 10.415345 6.489954 1.157538 9.133063 20 C 5.649324 7.878248 2.466404 5.387165 6.875824 21 C 6.560139 8.810348 3.730926 4.830874 7.750895 22 C 7.282477 9.536655 4.876412 3.507834 8.368224 23 C 7.200846 9.415419 5.083658 2.596174 8.190318 24 C 6.378940 8.546237 4.250993 3.510430 7.362705 25 C 5.547912 7.735301 2.869659 4.834082 6.661141 26 C 3.987744 4.264528 4.440461 11.389604 4.582985 27 C 4.332511 4.299989 5.227957 11.612551 4.652974 28 C 5.402567 4.840029 6.576729 12.943886 5.477664 29 C 6.096973 5.319716 7.230976 14.001172 6.166652 30 C 5.857400 5.286995 6.687480 13.824797 6.113160 31 C 4.870273 4.779162 5.350018 12.580575 5.370568 32 H 2.098774 2.151100 6.358197 9.699409 1.080449 33 H 3.230766 2.148938 6.126435 12.281261 3.148186 34 H 3.150519 4.899682 2.014182 8.194388 4.260293 35 H 5.106711 6.113583 3.321536 10.946375 6.145231 36 H 6.940872 8.957785 3.350043 7.703745 8.247734 37 H 6.925652 9.130231 4.066794 5.637160 8.143747 38 H 8.114077 10.352535 5.836257 3.484154 9.172002 39 H 6.637237 8.692368 4.894431 3.489059 7.497069 40 H 5.131563 7.207698 2.519784 5.651058 6.214471 41 H 4.121579 4.356229 4.998774 10.840703 4.443320 42 H 7.034649 6.027884 8.306541 15.012997 6.976938 43 H 6.654317 5.975672 7.432196 14.712765 6.891117 44 H 3.260158 3.978139 4.038437 10.910327 4.128314 45 H 2.507684 4.192816 2.725464 9.139242 3.744963 46 H 5.566469 6.846313 2.972427 9.619684 6.560274 47 H 6.612984 7.848085 3.467461 10.531948 7.687566 48 H 6.029048 6.828493 4.172795 11.314946 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549381 1.560270 0.000000 15 C 5.823538 3.914538 2.549997 1.534530 0.000000 16 C 5.431626 2.956344 2.519630 1.506444 2.483366 17 C 7.213093 4.762181 4.813481 3.913986 4.678865 18 C 6.667164 4.353029 4.272870 3.670874 4.347057 19 C 10.385740 8.933539 8.947009 8.926926 9.259603 20 C 7.386354 5.330585 5.292681 4.938316 5.478898 21 C 8.372698 6.360311 6.527310 6.144200 6.769027 22 C 9.256055 7.441141 7.598462 7.344070 7.883127 23 C 9.257098 7.635353 7.636898 7.540428 7.922597 24 C 8.374851 6.804589 6.617304 6.602955 6.862127 25 C 7.393776 5.607296 5.359734 5.239839 5.551365 26 C 3.205042 2.505160 1.524030 2.531368 3.009606 27 C 3.569671 3.563508 2.535950 3.625589 3.681196 28 C 4.204110 4.693593 3.806596 4.771751 4.692906 29 C 4.523414 5.049162 4.346903 5.122645 5.146828 30 C 4.235857 4.365414 3.842878 4.415226 4.688507 31 C 3.582362 3.090258 2.554043 3.111854 3.648938 32 H 3.129744 4.454817 5.178717 6.607736 7.554658 33 H 1.081590 2.861299 3.526455 4.816834 5.837208 34 H 4.286266 2.623750 1.931512 2.535157 3.104344 35 H 4.894160 2.767990 2.165905 1.093312 2.160812 36 H 8.138229 5.719992 5.871736 4.950027 5.679519 37 H 8.608088 6.503302 6.806526 6.303168 7.046144 38 H 10.094307 8.299862 8.557966 8.275942 8.865298 39 H 8.629286 7.271658 6.968827 7.084551 7.205206 40 H 6.840973 5.127929 4.648382 4.614642 4.772276 41 H 3.862412 3.811515 2.736678 3.877048 3.824738 42 H 5.346663 6.093769 5.429759 6.175060 6.117203 43 H 4.899799 5.042318 4.687669 5.084944 5.405502 44 H 2.747931 1.091580 2.187542 2.818087 4.240465 45 H 3.314351 1.091654 2.179216 2.761391 4.184372 46 H 5.982379 4.193078 2.765705 2.163124 1.091755 47 H 6.787217 4.713365 3.502532 2.171118 1.092226 48 H 5.787530 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715829 3.026197 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316093 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937722 3.764526 2.456348 2.420410 25 C 4.154595 3.757230 2.486658 3.723962 1.399860 26 C 3.861347 6.237155 5.763761 10.335512 6.785593 27 C 4.890113 7.258672 6.596397 10.621777 7.433175 28 C 6.140460 8.542984 7.946294 11.971178 8.814874 29 C 6.575291 8.973351 8.565768 12.989027 9.583418 30 C 5.852850 8.173767 7.947284 12.763697 9.096323 31 C 4.503857 6.807982 6.584595 11.500523 7.753974 32 H 6.773956 7.998791 7.095089 8.946492 7.191483 33 H 5.693385 7.603762 7.196346 11.290296 8.066554 34 H 2.520431 4.276870 3.260450 7.141412 3.854670 35 H 2.120298 4.255843 4.327322 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817410 2.737763 2.724223 4.589512 2.159781 38 H 6.862661 5.071587 4.650640 2.671212 3.405930 39 H 6.184770 5.878035 4.636285 2.673148 3.405366 40 H 3.773060 4.023576 2.683424 4.600162 2.149239 41 H 4.929689 7.190508 6.351825 9.893577 7.003715 42 H 7.640946 10.040313 9.644299 14.015383 10.657400 43 H 6.484586 8.710016 8.627449 13.633687 9.850300 44 H 3.350842 5.077114 4.945551 9.820742 6.065269 45 H 2.564652 3.917593 3.498750 8.054234 4.423646 46 H 2.756092 4.794466 4.178829 8.560459 5.074219 47 H 2.696595 4.495754 4.397929 9.428026 5.583077 48 H 3.437422 5.712146 5.401732 10.235136 6.524628 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042880 9.093783 9.061966 7.971385 6.754751 27 C 8.751015 9.672299 9.444922 8.241387 7.146422 28 C 10.132816 11.058615 10.814653 9.593402 8.518201 29 C 10.859747 11.884544 11.769900 10.607444 9.452335 30 C 10.304322 11.425932 11.472137 10.405715 9.165799 31 C 8.940036 10.082322 10.183061 9.164773 7.896110 32 H 7.982281 8.432872 8.146393 7.365862 6.854387 33 H 9.077810 10.047905 10.109749 9.213236 8.150574 34 H 5.174306 6.057486 5.889053 4.773862 3.597163 35 H 6.796319 8.068480 8.396100 7.547155 6.170823 36 H 2.925992 4.245396 5.259717 5.275298 4.279299 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154866 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343115 9.149829 8.788608 7.530035 6.536139 42 H 11.939408 12.954789 12.814480 11.632928 10.497738 43 H 11.007503 12.181121 12.313535 11.296730 10.024936 44 H 7.008677 8.169666 8.492712 7.736833 6.502488 45 H 5.355978 6.449632 6.740576 6.029503 4.845879 46 H 6.431641 7.416987 7.286502 6.129558 4.898041 47 H 6.784146 7.936638 8.077162 7.109178 5.797234 48 H 7.829236 8.930209 8.920990 7.809489 6.527294 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485316 6.280360 7.059669 7.113784 33 H 3.026884 3.487303 3.855215 3.856306 3.435120 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739969 4.020297 4.968253 5.018359 4.062286 36 H 7.287983 8.332385 9.610016 10.006603 9.160399 37 H 8.325693 9.172150 10.535229 11.145474 10.466479 38 H 10.066356 10.689619 12.075815 12.870011 12.364814 39 H 8.212281 8.300890 9.605865 10.714788 10.652827 40 H 5.947462 6.223880 7.576581 8.563090 8.369597 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899997 4.950439 4.019820 45 H 3.456556 4.470870 5.687096 6.109394 5.412458 46 H 3.350335 3.701533 4.811689 5.527921 5.299271 47 H 4.010484 4.736438 5.665501 5.999404 5.443907 48 H 2.669622 3.181069 3.946570 4.291787 3.922667 31 32 33 34 35 31 C 0.000000 32 H 6.409395 0.000000 33 H 2.986500 4.162658 0.000000 34 H 4.436318 4.886861 4.869251 0.000000 35 H 2.792339 7.124763 4.744672 3.536191 0.000000 36 H 7.799140 8.818160 8.532566 5.316171 5.198978 37 H 9.084495 8.445230 9.244964 5.701558 6.801164 38 H 11.008103 9.197404 10.888846 7.080175 8.937885 39 H 9.483530 7.405440 9.496238 5.052377 8.091740 40 H 7.155502 6.468878 7.561546 2.809147 5.629092 41 H 3.371488 5.128935 4.060113 3.180576 4.515074 42 H 3.388359 7.822323 4.617701 6.935595 6.025898 43 H 2.133850 7.911371 3.967267 6.558013 4.529551 44 H 2.788529 5.163079 2.713083 3.618788 2.592109 45 H 4.095024 4.590954 3.806556 2.511063 3.091586 46 H 4.293518 7.293232 6.157316 2.655521 3.062374 47 H 4.447102 8.529564 6.765456 3.931326 2.517694 48 H 3.119450 7.773439 5.643902 3.749552 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309671 0.000000 38 H 4.711941 2.466508 0.000000 39 H 6.289441 4.958237 4.298490 0.000000 40 H 4.747390 4.295793 4.958643 2.481678 0.000000 41 H 8.267227 8.877203 10.190167 7.484712 5.566212 42 H 11.068915 12.228607 13.944402 11.701718 9.589331 43 H 9.644327 11.083449 13.086450 11.598493 9.273456 44 H 5.964828 7.004201 8.971374 8.267088 6.075281 45 H 4.824968 5.460548 7.270218 6.604326 4.538398 46 H 5.807149 6.867417 8.445314 6.357541 4.010927 47 H 5.388824 6.974156 8.871877 7.525279 5.128656 48 H 6.710664 8.108241 9.922739 8.075972 5.683223 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947211 4.492623 0.000000 45 H 4.550984 7.164390 6.059838 1.779224 0.000000 46 H 3.530348 6.492410 6.135811 4.755697 4.369861 47 H 4.901913 6.921633 6.028565 4.926374 4.844848 48 H 3.519744 5.195819 4.634693 4.446661 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367029 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922736374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000020 -0.000011 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2429 2172. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3404 1977. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000091 -0.000004223 -0.000002095 2 9 -0.000001157 -0.000001839 -0.000000535 3 9 0.000001937 0.000004347 0.000001543 4 8 0.000000740 0.000001317 0.000000402 5 7 -0.000002901 0.000001126 0.000001308 6 7 -0.000002885 0.000001964 0.000002077 7 7 -0.000004235 0.000003142 0.000002809 8 7 0.000000795 -0.000001439 -0.000000950 9 7 0.000001193 0.000001491 0.000000372 10 6 -0.000003715 0.000003207 0.000002734 11 6 -0.000003279 0.000001905 0.000001863 12 6 -0.000002063 -0.000000434 0.000000417 13 6 0.000000030 0.000000012 -0.000000007 14 6 0.000000850 -0.000001585 -0.000001008 15 6 0.000002861 -0.000001164 -0.000001490 16 6 0.000000459 -0.000002108 -0.000001369 17 6 0.000000081 -0.000003811 -0.000001935 18 6 0.000000377 -0.000002297 -0.000001024 19 6 0.000001283 0.000000791 0.000000316 20 6 0.000000606 -0.000001433 -0.000000938 21 6 -0.000000163 -0.000002182 -0.000001129 22 6 -0.000000180 -0.000001371 -0.000000669 23 6 0.000000837 0.000000129 -0.000000319 24 6 0.000001637 0.000000895 -0.000000254 25 6 0.000001365 0.000000167 -0.000000362 26 6 0.000000227 0.000000646 0.000000259 27 6 0.000001016 0.000002259 0.000000793 28 6 0.000001242 0.000002786 0.000000993 29 6 0.000000569 0.000001863 0.000000743 30 6 -0.000000236 0.000000280 0.000000197 31 6 -0.000000391 -0.000000272 0.000000002 32 1 -0.000004048 0.000004177 0.000003337 33 1 -0.000003450 0.000001264 0.000001778 34 1 0.000000691 0.000000829 0.000000220 35 1 0.000000329 -0.000002449 -0.000001301 36 1 -0.000000255 -0.000004824 -0.000002316 37 1 -0.000000863 -0.000003422 -0.000001407 38 1 -0.000000555 -0.000002078 -0.000000801 39 1 0.000002346 0.000002077 0.000000324 40 1 0.000002040 0.000000726 -0.000000269 41 1 0.000001510 0.000003027 0.000001021 42 1 0.000000734 0.000002358 0.000000925 43 1 -0.000000713 -0.000000526 -0.000000039 44 1 -0.000002583 -0.000001253 0.000000192 45 1 -0.000002152 -0.000000869 0.000000271 46 1 0.000003413 -0.000000201 -0.000001164 47 1 0.000003476 -0.000002246 -0.000002190 48 1 0.000003092 -0.000000756 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004824 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000073 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 44 DE= -4.32D-11 DEPred=-3.10D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00142 0.00271 0.00342 0.00504 0.00705 Eigenvalues --- 0.01004 0.01035 0.01274 0.01338 0.01643 Eigenvalues --- 0.01676 0.01816 0.01920 0.02100 0.02114 Eigenvalues --- 0.02153 0.02161 0.02192 0.02199 0.02201 Eigenvalues --- 0.02212 0.02217 0.02224 0.02233 0.02244 Eigenvalues --- 0.02254 0.02268 0.02270 0.02303 0.02454 Eigenvalues --- 0.02487 0.02543 0.03029 0.03548 0.04599 Eigenvalues --- 0.04875 0.05064 0.05398 0.05569 0.05641 Eigenvalues --- 0.05674 0.05898 0.06539 0.06767 0.07107 Eigenvalues --- 0.07583 0.08274 0.08469 0.09506 0.12697 Eigenvalues --- 0.15289 0.15558 0.15894 0.15965 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16012 0.16035 0.16196 0.16835 0.17537 Eigenvalues --- 0.18987 0.19361 0.21224 0.22016 0.22271 Eigenvalues --- 0.22934 0.23028 0.23412 0.23631 0.24202 Eigenvalues --- 0.24585 0.24800 0.24906 0.24972 0.25009 Eigenvalues --- 0.25223 0.25333 0.25953 0.26262 0.27132 Eigenvalues --- 0.28582 0.29254 0.29550 0.30504 0.31377 Eigenvalues --- 0.33085 0.33245 0.34480 0.34562 0.34630 Eigenvalues --- 0.34716 0.34751 0.34983 0.35378 0.35489 Eigenvalues --- 0.35506 0.35531 0.35546 0.35593 0.35654 Eigenvalues --- 0.35700 0.35882 0.36149 0.36364 0.37150 Eigenvalues --- 0.38498 0.39199 0.40287 0.42511 0.42654 Eigenvalues --- 0.43062 0.43532 0.45806 0.46022 0.46608 Eigenvalues --- 0.46929 0.46986 0.47276 0.47587 0.47814 Eigenvalues --- 0.48086 0.49097 0.49601 0.50730 0.52733 Eigenvalues --- 0.52969 0.53885 0.54242 0.56287 0.60169 Eigenvalues --- 0.64841 0.67981 1.29692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.14645587D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43899 0.56101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R26 2.06312 0.00000 -0.00000 0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 A1 1.56161 0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 -0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 -0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 -0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 -0.00000 -0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94491 0.00000 -0.00000 0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 -0.00000 -0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 -0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 -0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 -0.00000 0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91080 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A34 1.92607 0.00000 -0.00000 0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 -0.00000 -0.00000 -0.00000 1.90095 A37 1.89790 -0.00000 0.00000 -0.00000 0.00000 1.89790 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 -0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 -0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 -0.00000 0.00000 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0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 0.00000 3.13042 D122 0.00160 -0.00000 -0.00000 0.00000 -0.00000 0.00160 D123 -0.01023 0.00000 0.00000 -0.00000 0.00000 -0.01023 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 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 0.000013 0.000004 NO Predicted change in Energy=-1.414550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963141 7.935241 6.652532 2 9 0 -2.032132 10.792553 2.892815 3 9 0 2.331552 9.568320 -0.072452 4 8 0 1.107694 8.410907 4.417663 5 7 0 1.139574 11.153888 5.063903 6 7 0 2.169568 10.877963 5.888372 7 7 0 2.735949 12.511894 4.433110 8 7 0 -0.479085 7.355675 6.488458 9 7 0 3.707031 4.240084 12.055713 10 6 0 3.099799 11.716781 5.474175 11 6 0 1.497524 12.123492 4.200595 12 6 0 -0.086634 10.387396 5.130820 13 6 0 -0.046793 9.169966 4.171861 14 6 0 -1.327749 8.298838 4.358225 15 6 0 -1.293923 7.069418 3.440528 16 6 0 -1.458085 7.853057 5.791287 17 6 0 -2.195109 7.250865 8.028202 18 6 0 -0.874508 7.014121 7.766948 19 6 0 2.935975 4.712581 11.333138 20 6 0 0.108779 6.431311 8.698235 21 6 0 -0.140753 6.387462 10.075645 22 6 0 0.780834 5.822381 10.942784 23 6 0 1.975710 5.298404 10.436267 24 6 0 2.241120 5.346039 9.063875 25 6 0 1.310377 5.910185 8.204069 26 6 0 0.049449 9.668486 2.734891 27 6 0 1.164466 9.370404 1.952916 28 6 0 1.249254 9.868026 0.661427 29 6 0 0.262436 10.663469 0.101310 30 6 0 -0.854618 10.967636 0.872844 31 6 0 -0.938853 10.468352 2.161499 32 1 0 4.072572 11.761439 5.942245 33 1 0 0.829859 12.506553 3.440776 34 1 0 1.008743 8.009128 5.298377 35 1 0 -2.196724 8.914549 4.111015 36 1 0 -2.751902 7.043245 8.929663 37 1 0 -1.053374 6.814333 10.477940 38 1 0 0.587649 5.791409 12.009061 39 1 0 3.170207 4.940055 8.680006 40 1 0 1.505390 5.945508 7.138522 41 1 0 1.961448 8.760597 2.358359 42 1 0 0.373070 11.032124 -0.911283 43 1 0 -1.659551 11.585364 0.492310 44 1 0 -0.930295 11.037347 4.891345 45 1 0 -0.179729 10.045066 6.163221 46 1 0 -0.400998 6.477157 3.649906 47 1 0 -2.177276 6.448371 3.604681 48 1 0 -1.274159 7.375567 2.392163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813157 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668254 4.225624 4.795682 0.000000 5 N 5.451210 3.860557 5.506086 2.818259 0.000000 6 N 5.965589 5.160905 6.105148 3.062177 1.347877 7 N 7.638797 5.297475 5.397060 4.412431 2.188721 8 N 2.556041 5.210828 7.472685 2.814175 4.367589 9 N 9.345573 12.642450 13.318199 9.082518 10.162574 10 C 7.242086 5.818448 5.997596 4.001688 2.080302 11 C 6.591735 3.992513 5.048113 3.739301 1.346685 12 C 4.074673 2.992955 5.795908 2.416924 1.447609 13 C 4.022854 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884978 2.438744 3.838876 15 C 3.721949 3.834928 5.632904 2.919272 5.023957 16 C 1.735998 4.167890 7.189361 2.963319 4.262909 17 C 1.717763 6.240377 9.564614 5.028936 5.927964 18 C 2.540230 6.274855 8.846408 4.134954 5.338599 19 C 8.191042 11.527671 12.410923 8.052579 9.166286 20 C 3.985398 7.570127 9.576351 4.820781 6.047614 21 C 4.698850 8.635692 10.918517 6.137240 7.033889 22 C 6.073531 9.870024 11.737640 7.027412 7.944488 23 C 6.757352 10.156384 11.348655 6.831158 7.990500 24 C 6.293081 9.274005 10.065203 5.680261 7.137526 25 C 4.977054 7.951056 9.106347 4.542198 6.114428 26 C 5.237150 2.370959 3.619282 2.352255 2.969695 27 C 6.417415 3.622727 2.345928 2.645530 3.586038 28 C 7.574514 4.074474 1.341556 4.031444 4.587730 29 C 7.795260 3.615827 2.347506 4.941598 5.063320 30 C 6.859015 2.344670 3.606016 4.790957 4.645047 31 C 5.539293 1.354691 4.061545 3.675828 3.635074 32 H 8.040246 6.892399 6.634568 4.726617 3.121391 33 H 6.752712 3.380688 4.819862 4.219693 2.135455 34 H 4.197029 4.772955 5.746887 0.973076 3.156201 35 H 2.829443 2.244549 6.199524 3.356615 4.129590 36 H 2.454710 7.142752 10.642160 6.093039 6.854565 37 H 4.420112 8.620808 11.417221 6.629195 7.276850 38 H 6.774697 10.722902 12.777684 8.047456 8.791815 39 H 7.120375 9.736921 9.936282 5.870975 7.470702 40 H 4.915586 7.350777 8.112056 3.693160 5.618281 41 H 6.585796 4.512556 2.588095 2.256526 3.704495 42 H 8.827927 4.507056 2.584959 5.983988 6.025380 43 H 7.278124 2.555346 4.507364 5.757015 5.377800 44 H 4.105765 2.295233 6.118576 3.357970 2.080315 45 H 3.526778 3.832191 6.739246 2.715678 2.044149 46 H 4.207891 4.675086 5.556804 2.570019 5.122945 47 H 3.481057 4.404513 6.601888 3.911971 5.939083 48 H 4.616995 3.535671 4.887089 3.293600 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447694 6.414632 0.000000 9 N 9.190284 11.290258 7.630518 0.000000 10 C 1.319282 1.359561 5.732053 9.979297 0.000000 11 C 2.202630 1.318566 5.645651 11.346053 2.086793 12 C 2.430019 3.601009 3.344926 10.006772 3.469656 13 C 3.282670 4.356649 2.974080 10.027465 4.252450 14 C 4.607002 5.853981 2.479451 10.053547 5.703583 15 C 5.700239 6.844387 3.167930 10.355486 6.711073 16 C 4.724336 6.413995 1.300721 8.886789 5.983580 17 C 6.065073 8.057198 2.307928 7.753767 7.382649 18 C 5.265427 7.373967 1.381142 6.861435 6.570155 19 C 8.261040 10.415358 6.489954 1.157538 9.133078 20 C 5.649327 7.878249 2.466404 5.387165 6.875825 21 C 6.560140 8.810351 3.730927 4.830874 7.750893 22 C 7.282484 9.536662 4.876413 3.507835 8.368228 23 C 7.200861 9.415428 5.083658 2.596174 8.190329 24 C 6.378959 8.546246 4.250991 3.510431 7.362719 25 C 5.547926 7.735305 2.869658 4.834082 6.661150 26 C 3.987754 4.264528 4.440462 11.389608 4.582993 27 C 4.332526 4.299986 5.227957 11.612550 4.652984 28 C 5.402583 4.840030 6.576729 12.943885 5.477678 29 C 6.096987 5.319721 7.230976 14.001173 6.166667 30 C 5.857411 5.287003 6.687482 13.824802 6.113173 31 C 4.870282 4.779168 5.350020 12.580581 5.370578 32 H 2.098774 2.151100 6.358198 9.699427 1.080449 33 H 3.230766 2.148938 6.126438 12.281277 3.148186 34 H 3.150528 4.899677 2.014181 8.194391 4.260295 35 H 5.106712 6.113584 3.321536 10.946377 6.145232 36 H 6.940849 8.957769 3.350043 7.703747 8.247712 37 H 6.925646 9.130233 4.066796 5.637160 8.143741 38 H 8.114082 10.352543 5.836258 3.484154 9.172005 39 H 6.637262 8.692379 4.894429 3.489060 7.497088 40 H 5.131580 7.207701 2.519781 5.651058 6.214482 41 H 4.121595 4.356222 4.998772 10.840699 4.443329 42 H 7.034663 6.027890 8.306541 15.012998 6.976954 43 H 6.654326 5.975683 7.432198 14.712771 6.891129 44 H 3.260156 3.978142 4.038448 10.910350 4.128314 45 H 2.507680 4.192816 2.725475 9.139266 3.744960 46 H 5.566475 6.846306 2.972419 9.619667 6.560275 47 H 6.612987 7.848082 3.467452 10.531930 7.687567 48 H 6.029056 6.828491 4.172790 11.314933 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757625 2.549381 1.560270 0.000000 15 C 5.823533 3.914538 2.549997 1.534530 0.000000 16 C 5.431623 2.956344 2.519629 1.506444 2.483366 17 C 7.213085 4.762175 4.813478 3.913986 4.678869 18 C 6.667164 4.353033 4.272871 3.670874 4.347054 19 C 10.385755 8.933557 8.947015 8.926925 9.259591 20 C 7.386359 5.330595 5.292683 4.938315 5.478890 21 C 8.372705 6.360322 6.527313 6.144201 6.769021 22 C 9.256066 7.441155 7.598466 7.344071 7.883119 23 C 9.257110 7.635369 7.636903 7.540427 7.922585 24 C 8.374861 6.804604 6.617308 6.602953 6.862114 25 C 7.393782 5.607309 5.359737 5.239836 5.551354 26 C 3.205037 2.505160 1.524030 2.531368 3.009605 27 C 3.569661 3.563509 2.535950 3.625589 3.681195 28 C 4.204102 4.693593 3.806596 4.771751 4.692905 29 C 4.523411 5.049162 4.346903 5.122645 5.146827 30 C 4.235859 4.365414 3.842878 4.415226 4.688506 31 C 3.582364 3.090258 2.554042 3.111854 3.648937 32 H 3.129744 4.454817 5.178721 6.607737 7.554662 33 H 1.081590 2.861299 3.526445 4.816830 5.837198 34 H 4.286260 2.623754 1.931512 2.535155 3.104340 35 H 4.894161 2.767989 2.165905 1.093312 2.160812 36 H 8.138219 5.719983 5.871731 4.950027 5.679524 37 H 8.608095 6.503311 6.806530 6.303170 7.046141 38 H 10.094319 8.299877 8.557971 8.275943 8.865291 39 H 8.629296 7.271675 6.968831 7.084547 7.205191 40 H 6.840976 5.127940 4.648384 4.614638 4.772262 41 H 3.862398 3.811516 2.736678 3.877048 3.824738 42 H 5.346661 6.093769 5.429759 6.175060 6.117203 43 H 4.899804 5.042318 4.687668 5.084944 5.405501 44 H 2.747936 1.091580 2.187543 2.818088 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184371 46 H 5.982370 4.193078 2.765705 2.163124 1.091755 47 H 6.787213 4.713364 3.502533 2.171118 1.092226 48 H 5.787525 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026197 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316093 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937723 3.764526 2.456348 2.420410 25 C 4.154593 3.757230 2.486658 3.723963 1.399860 26 C 3.861346 6.237152 5.763761 10.335515 6.785594 27 C 4.890112 7.258669 6.596396 10.621776 7.433173 28 C 6.140460 8.542982 7.946292 11.971176 8.814872 29 C 6.575290 8.973350 8.565768 12.989028 9.583418 30 C 5.852850 8.173766 7.947285 12.763701 9.096325 31 C 4.503857 6.807980 6.584596 11.500528 7.753976 32 H 6.773950 7.998769 7.095080 8.946506 7.191481 33 H 5.693383 7.603759 7.196349 11.290310 8.066560 34 H 2.520427 4.276864 3.260446 7.141414 3.854669 35 H 2.120298 4.255843 4.327323 9.806130 5.703017 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817412 2.737762 2.724223 4.589513 2.159782 38 H 6.862662 5.071587 4.650640 2.671213 3.405930 39 H 6.184768 5.878036 4.636285 2.673148 3.405366 40 H 3.773058 4.023577 2.683424 4.600162 2.149239 41 H 4.929688 7.190505 6.351823 9.893573 7.003712 42 H 7.640945 10.040312 9.644299 14.015383 10.657400 43 H 6.484587 8.710016 8.627451 13.633692 9.850303 44 H 3.350844 5.077112 4.945558 9.820764 6.065282 45 H 2.564650 3.917584 3.498754 8.054257 4.423659 46 H 2.756093 4.794469 4.178825 8.560443 5.074210 47 H 2.696595 4.495759 4.397925 9.428009 5.583066 48 H 3.437422 5.712148 5.401729 10.235124 6.524621 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042882 9.093786 9.061969 7.971387 6.754751 27 C 8.751015 9.672298 9.444921 8.241385 7.146420 28 C 10.132815 11.058615 10.814651 9.593399 8.518198 29 C 10.859749 11.884546 11.769901 10.607442 9.452333 30 C 10.304326 11.425937 11.472140 10.405717 9.165799 31 C 8.940041 10.082328 10.183065 9.164776 7.896111 32 H 7.982276 8.432872 8.146402 7.365877 6.854395 33 H 9.077821 10.047919 10.109761 9.213243 8.150578 34 H 5.174304 6.057485 5.889054 4.773863 3.597164 35 H 6.796322 8.068483 8.396101 7.547155 6.170822 36 H 2.925991 4.245396 5.259719 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393386 2.146543 1.083821 41 H 8.343112 9.149825 8.788605 7.530031 6.536135 42 H 11.939409 12.954791 12.814480 11.632926 10.497736 43 H 11.007509 12.181127 12.313540 11.296732 10.024937 44 H 7.008692 8.169684 8.492731 7.736851 6.502502 45 H 5.355991 6.449649 6.740596 6.029524 4.845896 46 H 6.431633 7.416976 7.286488 6.129542 4.898027 47 H 6.784137 7.936626 8.077146 7.109161 5.797218 48 H 7.829231 8.930202 8.920979 7.809476 6.527283 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554555 5.485332 6.280379 7.059688 7.113799 33 H 3.026870 3.487279 3.855191 3.856289 3.435113 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739970 4.020297 4.968254 5.018359 4.062286 36 H 7.287980 8.332382 9.610014 10.006601 9.160396 37 H 8.325696 9.172150 10.535230 11.145477 10.466485 38 H 10.066360 10.689620 12.075816 12.870014 12.364821 39 H 8.212282 8.300887 9.605861 10.714785 10.652827 40 H 5.947461 6.223877 7.576576 8.563086 8.369595 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975058 4.899995 4.950438 4.019819 45 H 3.456556 4.470871 5.687097 6.109394 5.412457 46 H 3.350334 3.701531 4.811687 5.527919 5.299269 47 H 4.010484 4.736438 5.665501 5.999405 5.443907 48 H 2.669621 3.181069 3.946570 4.291786 3.922666 31 32 33 34 35 31 C 0.000000 32 H 6.409406 0.000000 33 H 2.986495 4.162658 0.000000 34 H 4.436318 4.886865 4.869241 0.000000 35 H 2.792339 7.124764 4.744673 3.536189 0.000000 36 H 7.799137 8.818132 8.532563 5.316165 5.198977 37 H 9.084501 8.445218 9.244978 5.701555 6.801168 38 H 11.008109 9.197402 10.888862 7.080175 8.937889 39 H 9.483531 7.405462 9.496243 5.052380 8.091738 40 H 7.155501 6.468891 7.561545 2.809149 5.629089 41 H 3.371488 5.128950 4.060086 3.180575 4.515075 42 H 3.388359 7.822343 4.617685 6.935595 6.025899 43 H 2.133850 7.911386 3.967267 6.558013 4.529552 44 H 2.788528 5.163078 2.713091 3.618791 2.592110 45 H 4.095023 4.590951 3.806559 2.511068 3.091583 46 H 4.293516 7.293236 6.157302 2.655516 3.062374 47 H 4.447102 8.529566 6.765449 3.931321 2.517694 48 H 3.119448 7.773447 5.643891 3.749550 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309667 0.000000 38 H 4.711941 2.466507 0.000000 39 H 6.289444 4.958237 4.298490 0.000000 40 H 4.747393 4.295793 4.958643 2.481678 0.000000 41 H 8.267224 8.877201 10.190164 7.484708 5.566208 42 H 11.068913 12.228611 13.944405 11.701714 9.589326 43 H 9.644325 11.083456 13.086458 11.598494 9.273455 44 H 5.964823 7.004216 8.971393 8.267105 6.075293 45 H 4.824956 5.460558 7.270235 6.604348 4.538415 46 H 5.807154 6.867412 8.445304 6.357523 4.010911 47 H 5.388831 6.974151 8.871866 7.525258 5.128638 48 H 6.710668 8.108239 9.922732 8.075957 5.683211 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947209 4.492622 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530347 6.492408 6.135809 4.755698 4.369861 47 H 4.901913 6.921633 6.028565 4.926375 4.844846 48 H 3.519745 5.195819 4.634691 4.446661 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367030 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0921956770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000020 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 3.55D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1361 734. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000004251 -0.000002112 2 9 -0.000001151 -0.000001824 -0.000000531 3 9 0.000001972 0.000004314 0.000001512 4 8 0.000000731 0.000001272 0.000000403 5 7 -0.000002691 0.000001051 0.000001470 6 7 -0.000003091 0.000001943 0.000001824 7 7 -0.000003995 0.000003276 0.000002813 8 7 0.000000761 -0.000001265 -0.000000788 9 7 0.000001214 0.000001537 0.000000394 10 6 -0.000003773 0.000003157 0.000002727 11 6 -0.000003504 0.000001749 0.000002022 12 6 -0.000001967 -0.000000313 0.000000478 13 6 0.000000014 0.000000011 0.000000041 14 6 0.000000870 -0.000001519 -0.000001066 15 6 0.000002857 -0.000001163 -0.000001463 16 6 0.000000676 -0.000002259 -0.000001196 17 6 0.000000005 -0.000003938 -0.000001930 18 6 0.000000476 -0.000002195 -0.000001395 19 6 0.000001022 0.000000903 0.000000059 20 6 0.000000555 -0.000001439 -0.000000854 21 6 -0.000000175 -0.000002238 -0.000001021 22 6 0.000000032 -0.000001501 -0.000000709 23 6 0.000000878 0.000000122 -0.000000236 24 6 0.000001657 0.000000907 -0.000000040 25 6 0.000001501 0.000000126 -0.000000414 26 6 0.000000207 0.000000686 0.000000271 27 6 0.000001052 0.000002233 0.000000753 28 6 0.000001173 0.000002816 0.000001022 29 6 0.000000563 0.000001861 0.000000741 30 6 -0.000000194 0.000000293 0.000000199 31 6 -0.000000381 -0.000000268 -0.000000037 32 1 -0.000004029 0.000004165 0.000003306 33 1 -0.000003481 0.000001319 0.000001719 34 1 0.000000695 0.000000841 0.000000191 35 1 0.000000303 -0.000002459 -0.000001309 36 1 -0.000000269 -0.000004864 -0.000002296 37 1 -0.000000891 -0.000003444 -0.000001426 38 1 -0.000000580 -0.000002091 -0.000000856 39 1 0.000002320 0.000002147 0.000000327 40 1 0.000002034 0.000000762 -0.000000245 41 1 0.000001497 0.000003003 0.000001016 42 1 0.000000735 0.000002360 0.000000935 43 1 -0.000000704 -0.000000512 -0.000000025 44 1 -0.000002607 -0.000001281 0.000000196 45 1 -0.000002180 -0.000000834 0.000000227 46 1 0.000003414 -0.000000198 -0.000001162 47 1 0.000003471 -0.000002245 -0.000002194 48 1 0.000003086 -0.000000752 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004864 RMS 0.000001837 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 0.000000040 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 45 DE= 4.09D-12 DEPred=-1.41D-11 R=-2.89D-01 Trust test=-2.89D-01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00282 0.00319 0.00389 0.00693 Eigenvalues --- 0.00997 0.01096 0.01237 0.01330 0.01635 Eigenvalues --- 0.01688 0.01815 0.01923 0.02100 0.02108 Eigenvalues --- 0.02153 0.02160 0.02191 0.02200 0.02204 Eigenvalues --- 0.02211 0.02221 0.02224 0.02232 0.02240 Eigenvalues --- 0.02248 0.02266 0.02269 0.02293 0.02450 Eigenvalues --- 0.02486 0.02562 0.03019 0.03559 0.04550 Eigenvalues --- 0.04817 0.04987 0.05404 0.05567 0.05644 Eigenvalues --- 0.05673 0.05919 0.06540 0.06890 0.07046 Eigenvalues --- 0.07773 0.08270 0.08545 0.09539 0.12711 Eigenvalues --- 0.15252 0.15376 0.15931 0.15968 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16018 0.16033 0.16220 0.16878 0.17182 Eigenvalues --- 0.18949 0.19813 0.21231 0.21999 0.22029 Eigenvalues --- 0.22732 0.22949 0.23436 0.23652 0.24181 Eigenvalues --- 0.24559 0.24766 0.24899 0.24975 0.25017 Eigenvalues --- 0.25174 0.25406 0.25953 0.26380 0.26675 Eigenvalues --- 0.28966 0.29248 0.29559 0.30480 0.31366 Eigenvalues --- 0.33201 0.33382 0.34213 0.34558 0.34585 Eigenvalues --- 0.34639 0.34713 0.35003 0.35389 0.35489 Eigenvalues --- 0.35510 0.35531 0.35546 0.35594 0.35666 Eigenvalues --- 0.35707 0.35893 0.36146 0.36348 0.37125 Eigenvalues --- 0.38521 0.39057 0.40258 0.42516 0.42559 Eigenvalues --- 0.42992 0.43570 0.45805 0.45880 0.46593 Eigenvalues --- 0.46930 0.47003 0.47290 0.47703 0.47926 Eigenvalues --- 0.48079 0.49544 0.49758 0.50816 0.52409 Eigenvalues --- 0.52760 0.53930 0.54317 0.56384 0.60097 Eigenvalues --- 0.64841 0.67909 1.29742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.78002340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64658 0.35342 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 -0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 -0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 -0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 -0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 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 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.540447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963143 7.935231 6.652528 2 9 0 -2.032129 10.792556 2.892820 3 9 0 2.331550 9.568322 -0.072454 4 8 0 1.107694 8.410902 4.417659 5 7 0 1.139577 11.153883 5.063903 6 7 0 2.169577 10.877954 5.888364 7 7 0 2.735947 12.511897 4.433110 8 7 0 -0.479086 7.355674 6.488458 9 7 0 3.707031 4.240096 12.055719 10 6 0 3.099804 11.716776 5.474167 11 6 0 1.497521 12.123495 4.200600 12 6 0 -0.086630 10.387391 5.130822 13 6 0 -0.046792 9.169964 4.171861 14 6 0 -1.327749 8.298836 4.358224 15 6 0 -1.293926 7.069418 3.440525 16 6 0 -1.458085 7.853054 5.791285 17 6 0 -2.195111 7.250857 8.028198 18 6 0 -0.874509 7.014118 7.766946 19 6 0 2.935975 4.712590 11.333143 20 6 0 0.108778 6.431310 8.698235 21 6 0 -0.140754 6.387465 10.075645 22 6 0 0.780833 5.822386 10.942785 23 6 0 1.975710 5.298410 10.436270 24 6 0 2.241120 5.346042 9.063878 25 6 0 1.310376 5.910185 8.204071 26 6 0 0.049450 9.668486 2.734892 27 6 0 1.164465 9.370404 1.952915 28 6 0 1.249253 9.868029 0.661427 29 6 0 0.262436 10.663474 0.101312 30 6 0 -0.854617 10.967642 0.872848 31 6 0 -0.938852 10.468355 2.161502 32 1 0 4.072580 11.761430 5.942231 33 1 0 0.829851 12.506561 3.440788 34 1 0 1.008744 8.009124 5.298375 35 1 0 -2.196724 8.914549 4.111015 36 1 0 -2.751905 7.043233 8.929658 37 1 0 -1.053375 6.814337 10.477939 38 1 0 0.587648 5.791418 12.009063 39 1 0 3.170207 4.940057 8.680010 40 1 0 1.505389 5.945505 7.138523 41 1 0 1.961447 8.760595 2.358356 42 1 0 0.373070 11.032131 -0.911281 43 1 0 -1.659549 11.585372 0.492316 44 1 0 -0.930292 11.037343 4.891351 45 1 0 -0.179723 10.045059 6.163222 46 1 0 -0.401002 6.477155 3.649902 47 1 0 -2.177279 6.448372 3.604677 48 1 0 -1.274160 7.375568 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813158 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668256 4.225624 4.795681 0.000000 5 N 5.451216 3.860554 5.506084 2.818261 0.000000 6 N 5.965599 5.160902 6.105138 3.062174 1.347877 7 N 7.638803 5.297470 5.397062 4.412438 2.188721 8 N 2.556041 5.210826 7.472686 2.814175 4.367587 9 N 9.345573 12.642445 13.318203 9.082518 10.162567 10 C 7.242095 5.818443 5.997589 4.001689 2.080302 11 C 6.591739 3.992508 5.048119 3.739308 1.346685 12 C 4.074678 2.992955 5.795908 2.416924 1.447609 13 C 4.022856 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884978 2.438744 3.838876 15 C 3.721946 3.834928 5.632904 2.919272 5.023957 16 C 1.735999 4.167889 7.189361 2.963320 4.262911 17 C 1.717763 6.240377 9.564615 5.028938 5.927968 18 C 2.540230 6.274853 8.846410 4.134955 5.338599 19 C 8.191042 11.527667 12.410927 8.052580 9.166279 20 C 3.985398 7.570125 9.576353 4.820782 6.047612 21 C 4.698850 8.635688 10.918518 6.137240 7.033886 22 C 6.073531 9.870019 11.737642 7.027412 7.944483 23 C 6.757351 10.156380 11.348658 6.831159 7.990495 24 C 6.293081 9.274003 10.065207 5.680262 7.137522 25 C 4.977054 7.951055 9.106351 4.542200 6.114426 26 C 5.237152 2.370959 3.619282 2.352255 2.969693 27 C 6.417416 3.622727 2.345928 2.645530 3.586037 28 C 7.574515 4.074474 1.341556 4.031444 4.587727 29 C 7.795261 3.615827 2.347506 4.941598 5.063318 30 C 6.859015 2.344670 3.606016 4.790957 4.645044 31 C 5.539294 1.354691 4.061545 3.675828 3.635071 32 H 8.040256 6.892394 6.634557 4.726617 3.121391 33 H 6.752713 3.380683 4.819877 4.219703 2.135455 34 H 4.197032 4.772955 5.746887 0.973076 3.156201 35 H 2.829443 2.244549 6.199524 3.356615 4.129590 36 H 2.454711 7.142752 10.642162 6.093041 6.854571 37 H 4.420112 8.620802 11.417221 6.629195 7.276846 38 H 6.774697 10.722896 12.777685 8.047456 8.791809 39 H 7.120375 9.736920 9.936287 5.870976 7.470698 40 H 4.915586 7.350778 8.112061 3.693162 5.618280 41 H 6.585797 4.512556 2.588095 2.256526 3.704494 42 H 8.827927 4.507056 2.584959 5.983988 6.025377 43 H 7.278124 2.555346 4.507364 5.757015 5.377797 44 H 4.105767 2.295233 6.118577 3.357970 2.080315 45 H 3.526786 3.832192 6.739245 2.715677 2.044149 46 H 4.207888 4.675087 5.556805 2.570018 5.122946 47 H 3.481053 4.404513 6.601888 3.911971 5.939083 48 H 4.616992 3.535672 4.887089 3.293599 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447693 6.414633 0.000000 9 N 9.190277 11.290255 7.630518 0.000000 10 C 1.319282 1.359562 5.732054 9.979294 0.000000 11 C 2.202630 1.318566 5.645651 11.346048 2.086793 12 C 2.430019 3.601009 3.344922 10.006763 3.469656 13 C 3.282667 4.356651 2.974079 10.027463 4.252449 14 C 4.607001 5.853982 2.479452 10.053548 5.703584 15 C 5.700237 6.844390 3.167933 10.355492 6.711073 16 C 4.724338 6.413997 1.300721 8.886790 5.983583 17 C 6.065082 8.057204 2.307928 7.753767 7.382658 18 C 5.265430 7.373970 1.381142 6.861435 6.570160 19 C 8.261035 10.415356 6.489955 1.157538 9.133075 20 C 5.649328 7.878251 2.466404 5.387165 6.875827 21 C 6.560140 8.810350 3.730926 4.830874 7.750895 22 C 7.282482 9.536660 4.876413 3.507835 8.368228 23 C 7.200857 9.415427 5.083658 2.596174 8.190328 24 C 6.378954 8.546247 4.250992 3.510431 7.362718 25 C 5.547923 7.735308 2.869659 4.834082 6.661151 26 C 3.987748 4.264528 4.440462 11.389607 4.582989 27 C 4.332518 4.299988 5.227957 11.612552 4.652979 28 C 5.402574 4.840030 6.576729 12.943887 5.477670 29 C 6.096979 5.319718 7.230976 14.001174 6.166658 30 C 5.857405 5.286997 6.687481 13.824801 6.113165 31 C 4.870277 4.779164 5.350020 12.580579 5.370572 32 H 2.098774 2.151100 6.358200 9.699425 1.080449 33 H 3.230766 2.148938 6.126437 12.281272 3.148186 34 H 3.150525 4.899681 2.014182 8.194390 4.260296 35 H 5.106712 6.113583 3.321536 10.946376 6.145231 36 H 6.940860 8.957776 3.350043 7.703746 8.247722 37 H 6.925648 9.130231 4.066794 5.637160 8.143743 38 H 8.114080 10.352540 5.836257 3.484154 9.172004 39 H 6.637256 8.692381 4.894430 3.489060 7.497086 40 H 5.131578 7.207706 2.519782 5.651059 6.214484 41 H 4.121587 4.356227 4.998774 10.840702 4.443325 42 H 7.034655 6.027886 8.306541 15.012999 6.976945 43 H 6.654320 5.975676 7.432197 14.712769 6.891122 44 H 3.260157 3.978140 4.038443 10.910339 4.128314 45 H 2.507682 4.192816 2.725470 9.139255 3.744961 46 H 5.566473 6.846311 2.972422 9.619674 6.560276 47 H 6.612985 7.848084 3.467456 10.531938 7.687567 48 H 6.029052 6.828492 4.172792 11.314939 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333028 1.550266 0.000000 14 C 4.757626 2.549381 1.560270 0.000000 15 C 5.823536 3.914538 2.549997 1.534530 0.000000 16 C 5.431625 2.956343 2.519630 1.506444 2.483366 17 C 7.213088 4.762177 4.813479 3.913986 4.678868 18 C 6.667164 4.353031 4.272870 3.670874 4.347055 19 C 10.385751 8.933549 8.947013 8.926926 9.259596 20 C 7.386358 5.330590 5.292682 4.938315 5.478894 21 C 8.372701 6.360315 6.527311 6.144201 6.769024 22 C 9.256061 7.441148 7.598464 7.344070 7.883123 23 C 9.257107 7.635362 7.636901 7.540427 7.922590 24 C 8.374860 6.804598 6.617307 6.602954 6.862119 25 C 7.393782 5.607304 5.359737 5.239838 5.551358 26 C 3.205040 2.505160 1.524030 2.531368 3.009606 27 C 3.569667 3.563509 2.535950 3.625589 3.681196 28 C 4.204106 4.693593 3.806596 4.771751 4.692906 29 C 4.523412 5.049162 4.346903 5.122645 5.146828 30 C 4.235857 4.365414 3.842878 4.415226 4.688507 31 C 3.582362 3.090258 2.554043 3.111854 3.648938 32 H 3.129744 4.454817 5.178719 6.607737 7.554660 33 H 1.081590 2.861299 3.526450 4.816832 5.837203 34 H 4.286264 2.623752 1.931512 2.535156 3.104342 35 H 4.894160 2.767990 2.165905 1.093312 2.160812 36 H 8.138222 5.719986 5.871733 4.950027 5.679522 37 H 8.608090 6.503305 6.806527 6.303169 7.046143 38 H 10.094313 8.299869 8.557968 8.275943 8.865295 39 H 8.629297 7.271669 6.968831 7.084549 7.205197 40 H 6.840980 5.127937 4.648385 4.614640 4.772268 41 H 3.862406 3.811516 2.736678 3.877048 3.824738 42 H 5.346661 6.093769 5.429759 6.175060 6.117203 43 H 4.899800 5.042318 4.687668 5.084944 5.405502 44 H 2.747933 1.091580 2.187542 2.818087 4.240466 45 H 3.314352 1.091654 2.179216 2.761390 4.184372 46 H 5.982375 4.193078 2.765705 2.163124 1.091755 47 H 6.787216 4.713365 3.502533 2.171118 1.092226 48 H 5.787528 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026197 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316093 5.196788 4.265289 1.438637 2.790997 24 C 5.538871 4.937723 3.764526 2.456348 2.420410 25 C 4.154594 3.757230 2.486658 3.723963 1.399860 26 C 3.861346 6.237153 5.763761 10.335514 6.785594 27 C 4.890113 7.258670 6.596397 10.621777 7.433174 28 C 6.140460 8.542983 7.946293 11.971178 8.814874 29 C 6.575291 8.973350 8.565768 12.989028 9.583418 30 C 5.852850 8.173766 7.947285 12.763700 9.096324 31 C 4.503857 6.807981 6.584595 11.500526 7.753975 32 H 6.773953 7.998780 7.095086 8.946505 7.191485 33 H 5.693383 7.603759 7.196347 11.290306 8.066558 34 H 2.520429 4.276867 3.260448 7.141413 3.854670 35 H 2.120298 4.255842 4.327322 9.806130 5.703016 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737762 2.724223 4.589513 2.159782 38 H 6.862662 5.071587 4.650640 2.671213 3.405930 39 H 6.184769 5.878035 4.636285 2.673148 3.405366 40 H 3.773059 4.023577 2.683424 4.600162 2.149239 41 H 4.929689 7.190507 6.351824 9.893576 7.003714 42 H 7.640945 10.040312 9.644299 14.015384 10.657401 43 H 6.484586 8.710015 8.627450 13.633690 9.850301 44 H 3.350842 5.077111 4.945553 9.820754 6.065275 45 H 2.564651 3.917588 3.498752 8.054246 4.423653 46 H 2.756093 4.794468 4.178827 8.560450 5.074214 47 H 2.696596 4.495758 4.397927 9.428017 5.583071 48 H 3.437422 5.712147 5.401730 10.235129 6.524624 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042881 9.093785 9.061968 7.971387 6.754752 27 C 8.751015 9.672299 9.444922 8.241388 7.146422 28 C 10.132815 11.058615 10.814653 9.593402 8.518201 29 C 10.859748 11.884545 11.769901 10.607444 9.452335 30 C 10.304324 11.425935 11.472139 10.405717 9.165800 31 C 8.940038 10.082325 10.183063 9.164775 7.896111 32 H 7.982280 8.432875 8.146403 7.365877 6.854397 33 H 9.077815 10.047913 10.109757 9.213243 8.150579 34 H 5.174305 6.057486 5.889054 4.773864 3.597165 35 H 6.796320 8.068481 8.396101 7.547155 6.170823 36 H 2.925992 4.245396 5.259718 5.275298 4.279299 37 H 1.084867 2.136438 3.387496 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393386 2.146543 1.083821 41 H 8.343113 9.149827 8.788607 7.530034 6.536139 42 H 11.939408 12.954790 12.814481 11.632928 10.497738 43 H 11.007505 12.181124 12.313538 11.296732 10.024937 44 H 7.008683 8.169674 8.492722 7.736843 6.502496 45 H 5.355984 6.449640 6.740586 6.029515 4.845889 46 H 6.431637 7.416981 7.286494 6.129549 4.898033 47 H 6.784141 7.936632 8.077153 7.109168 5.797225 48 H 7.829234 8.930205 8.920984 7.809481 6.527288 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554549 5.485324 6.280369 7.059677 7.113790 33 H 3.026877 3.487292 3.855204 3.856297 3.435116 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739969 4.020297 4.968253 5.018359 4.062286 36 H 7.287981 8.332384 9.610015 10.006602 9.160397 37 H 8.325694 9.172149 10.535229 11.145474 10.466481 38 H 10.066358 10.689619 12.075815 12.870012 12.364817 39 H 8.212283 8.300890 9.605865 10.714788 10.652829 40 H 5.947463 6.223881 7.576581 8.563090 8.369598 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899997 4.950439 4.019820 45 H 3.456556 4.470871 5.687096 6.109394 5.412458 46 H 3.350335 3.701532 4.811689 5.527921 5.299270 47 H 4.010484 4.736438 5.665501 5.999405 5.443907 48 H 2.669622 3.181069 3.946570 4.291787 3.922667 31 32 33 34 35 31 C 0.000000 32 H 6.409399 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436318 4.886865 4.869247 0.000000 35 H 2.792339 7.124763 4.744672 3.536190 0.000000 36 H 7.799138 8.818146 8.532562 5.316168 5.198977 37 H 9.084497 8.445223 9.244969 5.701556 6.801166 38 H 11.008106 9.197404 10.888854 7.080175 8.937887 39 H 9.483532 7.405460 9.496246 5.052381 8.091739 40 H 7.155503 6.468892 7.561550 2.809150 5.629091 41 H 3.371488 5.128942 4.060101 3.180575 4.515074 42 H 3.388359 7.822332 4.617693 6.935595 6.025898 43 H 2.133850 7.911376 3.967265 6.558013 4.529551 44 H 2.788529 5.163078 2.713086 3.618790 2.592109 45 H 4.095023 4.590953 3.806557 2.511065 3.091585 46 H 4.293518 7.293235 6.157310 2.655518 3.062374 47 H 4.447102 8.529566 6.765452 3.931323 2.517694 48 H 3.119449 7.773443 5.643896 3.749550 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309669 0.000000 38 H 4.711941 2.466508 0.000000 39 H 6.289442 4.958238 4.298490 0.000000 40 H 4.747391 4.295793 4.958643 2.481678 0.000000 41 H 8.267226 8.877201 10.190165 7.484712 5.566212 42 H 11.068913 12.228608 13.944404 11.701718 9.589330 43 H 9.644325 11.083451 13.086453 11.598495 9.273457 44 H 5.964823 7.004206 8.971382 8.267099 6.075289 45 H 4.824961 5.460551 7.270225 6.604339 4.538409 46 H 5.807152 6.867414 8.445308 6.357530 4.010918 47 H 5.388829 6.974154 8.871872 7.525267 5.128645 48 H 6.710667 8.108240 9.922736 8.075963 5.683216 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947210 4.492623 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530348 6.492410 6.135811 4.755698 4.369861 47 H 4.901913 6.921633 6.028565 4.926374 4.844847 48 H 3.519744 5.195819 4.634693 4.446661 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367030 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0921805940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000009 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1018. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1018. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2356 101. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 2 cycles NFock= 2 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 -0.000000166 -0.000004244 -0.000002094 2 9 -0.000001158 -0.000001821 -0.000000536 3 9 0.000001941 0.000004332 0.000001551 4 8 0.000000744 0.000001291 0.000000420 5 7 -0.000002718 0.000001056 0.000001437 6 7 -0.000003178 0.000002147 0.000001938 7 7 -0.000003966 0.000003139 0.000002697 8 7 0.000000703 -0.000001370 -0.000000729 9 7 0.000001194 0.000001519 0.000000353 10 6 -0.000003720 0.000003163 0.000002825 11 6 -0.000003529 0.000001684 0.000002004 12 6 -0.000001873 -0.000000302 0.000000451 13 6 -0.000000020 -0.000000005 0.000000057 14 6 0.000000882 -0.000001538 -0.000001114 15 6 0.000002854 -0.000001162 -0.000001453 16 6 0.000000789 -0.000002259 -0.000001157 17 6 0.000000076 -0.000003876 -0.000001864 18 6 0.000000536 -0.000002191 -0.000001525 19 6 0.000001122 0.000000864 0.000000181 20 6 0.000000537 -0.000001435 -0.000000871 21 6 -0.000000156 -0.000002240 -0.000001080 22 6 -0.000000061 -0.000001469 -0.000000720 23 6 0.000000871 0.000000115 -0.000000276 24 6 0.000001644 0.000000926 -0.000000097 25 6 0.000001439 0.000000171 -0.000000391 26 6 0.000000196 0.000000649 0.000000284 27 6 0.000001097 0.000002225 0.000000744 28 6 0.000001181 0.000002829 0.000000961 29 6 0.000000569 0.000001853 0.000000764 30 6 -0.000000189 0.000000260 0.000000196 31 6 -0.000000450 -0.000000226 -0.000000074 32 1 -0.000004020 0.000004194 0.000003334 33 1 -0.000003459 0.000001300 0.000001682 34 1 0.000000670 0.000000835 0.000000200 35 1 0.000000292 -0.000002427 -0.000001319 36 1 -0.000000286 -0.000004842 -0.000002302 37 1 -0.000000888 -0.000003455 -0.000001415 38 1 -0.000000578 -0.000002107 -0.000000837 39 1 0.000002331 0.000002140 0.000000334 40 1 0.000002043 0.000000766 -0.000000233 41 1 0.000001511 0.000003016 0.000001035 42 1 0.000000733 0.000002349 0.000000944 43 1 -0.000000705 -0.000000530 -0.000000025 44 1 -0.000002632 -0.000001260 0.000000172 45 1 -0.000002185 -0.000000875 0.000000245 46 1 0.000003422 -0.000000196 -0.000001158 47 1 0.000003469 -0.000002248 -0.000002186 48 1 0.000003089 -0.000000746 -0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004842 RMS 0.000001837 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 0.000000063 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 46 DE= -5.00D-12 DEPred=-3.54D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00199 0.00292 0.00404 0.00698 Eigenvalues --- 0.01009 0.01093 0.01265 0.01315 0.01634 Eigenvalues --- 0.01673 0.01814 0.01920 0.02100 0.02111 Eigenvalues --- 0.02153 0.02160 0.02191 0.02199 0.02203 Eigenvalues --- 0.02211 0.02218 0.02225 0.02232 0.02240 Eigenvalues --- 0.02250 0.02268 0.02271 0.02298 0.02452 Eigenvalues --- 0.02484 0.02549 0.03021 0.03554 0.04547 Eigenvalues --- 0.04887 0.05027 0.05438 0.05560 0.05666 Eigenvalues --- 0.05708 0.05920 0.06543 0.06837 0.07338 Eigenvalues --- 0.07724 0.08272 0.08536 0.09551 0.12790 Eigenvalues --- 0.15416 0.15634 0.15916 0.15983 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16025 0.16040 0.16208 0.16845 0.17510 Eigenvalues --- 0.18931 0.19983 0.21378 0.22016 0.22217 Eigenvalues --- 0.22860 0.22948 0.23438 0.23629 0.24198 Eigenvalues --- 0.24602 0.24807 0.24914 0.24975 0.24998 Eigenvalues --- 0.25189 0.25467 0.25963 0.26501 0.26879 Eigenvalues --- 0.28851 0.29260 0.29613 0.30495 0.31710 Eigenvalues --- 0.33207 0.33567 0.34455 0.34573 0.34624 Eigenvalues --- 0.34675 0.34741 0.34998 0.35385 0.35491 Eigenvalues --- 0.35510 0.35538 0.35547 0.35604 0.35659 Eigenvalues --- 0.35709 0.35910 0.36208 0.36391 0.37352 Eigenvalues --- 0.38579 0.39212 0.40293 0.42513 0.42623 Eigenvalues --- 0.43140 0.43750 0.45808 0.46061 0.46632 Eigenvalues --- 0.46932 0.46966 0.47317 0.47694 0.47989 Eigenvalues --- 0.48099 0.49544 0.49902 0.50714 0.52496 Eigenvalues --- 0.53035 0.53900 0.54342 0.56403 0.60212 Eigenvalues --- 0.64869 0.68556 1.29805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-8.96478562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32046 0.67954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 -0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 3.13900 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 -0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D110 0.00198 -0.00000 -0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 -0.00000 0.00000 0.00000 3.13042 D122 0.00160 -0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 -0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.423915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963161 7.935188 6.652516 2 9 0 -2.032128 10.792571 2.892824 3 9 0 2.331535 9.568306 -0.072461 4 8 0 1.107683 8.410898 4.417656 5 7 0 1.139592 11.153868 5.063909 6 7 0 2.169575 10.877935 5.888391 7 7 0 2.735996 12.511844 4.433118 8 7 0 -0.479088 7.355690 6.488460 9 7 0 3.707054 4.240149 12.055724 10 6 0 3.099823 11.716734 5.474194 11 6 0 1.497566 12.123459 4.200596 12 6 0 -0.086627 10.387395 5.130821 13 6 0 -0.046799 9.169966 4.171860 14 6 0 -1.327761 8.298847 4.358226 15 6 0 -1.293954 7.069435 3.440518 16 6 0 -1.458093 7.853055 5.791285 17 6 0 -2.195125 7.250815 8.028184 18 6 0 -0.874515 7.014110 7.766942 19 6 0 2.935993 4.712633 11.333147 20 6 0 0.108778 6.431315 8.698232 21 6 0 -0.140772 6.387433 10.075638 22 6 0 0.780820 5.822367 10.942780 23 6 0 1.975722 5.298440 10.436271 24 6 0 2.241150 5.346108 9.063885 25 6 0 1.310400 5.910238 8.204075 26 6 0 0.049443 9.668487 2.734891 27 6 0 1.164454 9.370397 1.952911 28 6 0 1.249242 9.868021 0.661423 29 6 0 0.262429 10.663474 0.101311 30 6 0 -0.854619 10.967650 0.872849 31 6 0 -0.938855 10.468364 2.161504 32 1 0 4.072592 11.761380 5.942272 33 1 0 0.829915 12.506524 3.440767 34 1 0 1.008734 8.009125 5.298374 35 1 0 -2.196733 8.914568 4.111027 36 1 0 -2.751922 7.043170 8.929637 37 1 0 -1.053413 6.814266 10.477928 38 1 0 0.587620 5.791369 12.009054 39 1 0 3.170256 4.940162 8.680021 40 1 0 1.505428 5.945586 7.138532 41 1 0 1.961432 8.760582 2.358350 42 1 0 0.373063 11.032130 -0.911282 43 1 0 -1.659548 11.585386 0.492319 44 1 0 -0.930278 11.037357 4.891346 45 1 0 -0.179729 10.045063 6.163220 46 1 0 -0.401030 6.477167 3.649881 47 1 0 -2.177308 6.448392 3.604677 48 1 0 -1.274200 7.375592 2.392156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813184 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668262 4.225624 4.795681 0.000000 5 N 5.451253 3.860565 5.506090 2.818253 0.000000 6 N 5.965620 5.160912 6.105171 3.062180 1.347877 7 N 7.638841 5.297491 5.397060 4.412415 2.188721 8 N 2.556041 5.210824 7.472681 2.814167 4.367566 9 N 9.345573 12.642436 13.318190 9.082508 10.162522 10 C 7.242121 5.818460 5.997615 4.001681 2.080302 11 C 6.591784 3.992527 5.048101 3.739283 1.346685 12 C 4.074718 2.992954 5.795908 2.416924 1.447609 13 C 4.022872 2.865365 4.881537 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438745 3.838875 15 C 3.721922 3.834920 5.632898 2.919277 5.023956 16 C 1.735999 4.167895 7.189359 2.963318 4.262912 17 C 1.717763 6.240395 9.564615 5.028941 5.927992 18 C 2.540231 6.274860 8.846406 4.134953 5.338597 19 C 8.191043 11.527659 12.410915 8.052570 9.166238 20 C 3.985398 7.570126 9.576347 4.820777 6.047594 21 C 4.698850 8.635698 10.918524 6.137248 7.033894 22 C 6.073531 9.870026 11.737645 7.027416 7.944479 23 C 6.757352 10.156374 11.348648 6.831150 7.990459 24 C 6.293082 9.273988 10.065184 5.680240 7.137459 25 C 4.977055 7.951042 9.106329 4.542176 6.114366 26 C 5.237165 2.370959 3.619282 2.352255 2.969699 27 C 6.417422 3.622727 2.345928 2.645530 3.586042 28 C 7.574522 4.074474 1.341555 4.031444 4.587735 29 C 7.795272 3.615827 2.347506 4.941598 5.063327 30 C 6.859032 2.344670 3.606016 4.790957 4.645055 31 C 5.539312 1.354691 4.061545 3.675828 3.635081 32 H 8.040274 6.892411 6.634597 4.726613 3.121391 33 H 6.752767 3.380705 4.819830 4.219671 2.135455 34 H 4.197037 4.772954 5.746888 0.973076 3.156186 35 H 2.829445 2.244551 6.199528 3.356616 4.129590 36 H 2.454710 7.142775 10.642162 6.093046 6.854603 37 H 4.420111 8.620824 11.417238 6.629213 7.276883 38 H 6.774696 10.722908 12.777695 8.047466 8.791821 39 H 7.120377 9.736896 9.936253 5.870943 7.470610 40 H 4.915589 7.350755 8.112026 3.693118 5.618193 41 H 6.585799 4.512556 2.588095 2.256526 3.704496 42 H 8.827938 4.507056 2.584959 5.983988 6.025388 43 H 7.278144 2.555346 4.507364 5.757015 5.377809 44 H 4.105824 2.295231 6.118571 3.357970 2.080316 45 H 3.526823 3.832186 6.739248 2.715681 2.044148 46 H 4.207868 4.675076 5.556787 2.570021 5.122942 47 H 3.481013 4.404510 6.601884 3.911973 5.939082 48 H 4.616969 3.535657 4.887090 3.293612 5.219198 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447664 6.414602 0.000000 9 N 9.190215 11.290173 7.630519 0.000000 10 C 1.319282 1.359562 5.732020 9.979209 0.000000 11 C 2.202630 1.318566 5.645628 11.345989 2.086793 12 C 2.430018 3.601010 3.344913 10.006744 3.469656 13 C 3.282674 4.356644 2.974073 10.027453 4.252450 14 C 4.607000 5.853979 2.479453 10.053550 5.703581 15 C 5.700244 6.844382 3.167949 10.355516 6.711073 16 C 4.724331 6.413994 1.300721 8.886790 5.983575 17 C 6.065090 8.057225 2.307928 7.753767 7.382667 18 C 5.265414 7.373957 1.381142 6.861435 6.570140 19 C 8.260976 10.415282 6.489955 1.157538 9.132996 20 C 5.649294 7.878217 2.466404 5.387166 6.875786 21 C 6.560134 8.810348 3.730928 4.830874 7.750884 22 C 7.282463 9.536641 4.876414 3.507835 8.368201 23 C 7.200803 9.415363 5.083658 2.596174 8.190258 24 C 6.378871 8.546148 4.250991 3.510431 7.362614 25 C 5.547845 7.735221 2.869657 4.834082 6.661057 26 C 3.987767 4.264531 4.440457 11.389597 4.583003 27 C 4.332544 4.299984 5.227952 11.612540 4.652997 28 C 5.402604 4.840034 6.576724 12.943875 5.477696 29 C 6.097007 5.319733 7.230972 14.001162 6.166688 30 C 5.857427 5.287019 6.687478 13.824790 6.113192 31 C 4.870294 4.779181 5.350016 12.580569 5.370592 32 H 2.098774 2.151100 6.358162 9.699321 1.080449 33 H 3.230766 2.148938 6.126419 12.281220 3.148186 34 H 3.150514 4.899651 2.014174 8.194381 4.260274 35 H 5.106708 6.113587 3.321535 10.946374 6.145230 36 H 6.940874 8.957808 3.350043 7.703747 8.247740 37 H 6.925671 9.130265 4.066797 5.637160 8.143766 38 H 8.114078 10.352541 5.836259 3.484154 9.171996 39 H 6.637147 8.692246 4.894428 3.489060 7.496948 40 H 5.131472 7.207586 2.519780 5.651058 6.214360 41 H 4.121613 4.356212 4.998767 10.840691 4.443338 42 H 7.034684 6.027903 8.306538 15.012987 6.976977 43 H 6.654341 5.975703 7.432195 14.712759 6.891149 44 H 3.260153 3.978146 4.038443 10.910326 4.128314 45 H 2.507675 4.192816 2.725459 9.139240 3.744957 46 H 5.566480 6.846293 2.972445 9.619709 6.560271 47 H 6.612987 7.848078 3.467470 10.531964 7.687564 48 H 6.029067 6.828490 4.172806 11.314966 6.890323 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333018 1.550266 0.000000 14 C 4.757623 2.549382 1.560270 0.000000 15 C 5.823526 3.914539 2.549997 1.534531 0.000000 16 C 5.431626 2.956351 2.519631 1.506445 2.483366 17 C 7.213118 4.762207 4.813489 3.913986 4.678855 18 C 6.667162 4.353039 4.272872 3.670875 4.347060 19 C 10.385697 8.933532 8.947004 8.926928 9.259619 20 C 7.386337 5.330589 5.292680 4.938317 5.478906 21 C 8.372710 6.360333 6.527320 6.144204 6.769030 22 C 9.256054 7.441157 7.598469 7.344074 7.883134 23 C 9.257061 7.635349 7.636894 7.540430 7.922611 24 C 8.374783 6.804565 6.617288 6.602955 6.862147 25 C 7.393713 5.607273 5.359717 5.239838 5.551385 26 C 3.205034 2.505160 1.524030 2.531367 3.009600 27 C 3.569650 3.563509 2.535950 3.625588 3.681191 28 C 4.204094 4.693593 3.806596 4.771751 4.692899 29 C 4.523412 5.049162 4.346903 5.122645 5.146819 30 C 4.235867 4.365413 3.842878 4.415226 4.688498 31 C 3.582371 3.090258 2.554042 3.111854 3.648929 32 H 3.129744 4.454816 5.178722 6.607734 7.554663 33 H 1.081590 2.861300 3.526435 4.816828 5.837186 34 H 4.286236 2.623749 1.931511 2.535158 3.104355 35 H 4.894164 2.767985 2.165905 1.093312 2.160812 36 H 8.138263 5.720021 5.871745 4.950026 5.679506 37 H 8.608132 6.503344 6.806547 6.303174 7.046141 38 H 10.094325 8.299889 8.557979 8.275947 8.865302 39 H 8.629189 7.271620 6.968802 7.084549 7.205232 40 H 6.840880 5.127885 4.648352 4.614639 4.772303 41 H 3.862380 3.811517 2.736678 3.877047 3.824735 42 H 5.346662 6.093768 5.429759 6.175059 6.117194 43 H 4.899817 5.042317 4.687669 5.084944 5.405492 44 H 2.747941 1.091580 2.187543 2.818093 4.240468 45 H 3.314354 1.091654 2.179216 2.761386 4.184371 46 H 5.982355 4.193080 2.765702 2.163124 1.091755 47 H 6.787209 4.713365 3.502533 2.171118 1.092226 48 H 5.787519 4.240468 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154593 3.757232 2.486659 3.723963 1.399860 26 C 3.861347 6.237161 5.763762 10.335505 6.785591 27 C 4.890111 7.258673 6.596395 10.621767 7.433170 28 C 6.140459 8.542986 7.946292 11.971168 8.814869 29 C 6.575291 8.973357 8.565769 12.989018 9.583415 30 C 5.852853 8.173777 7.947288 12.763691 9.096323 31 C 4.503860 6.807993 6.584599 11.500518 7.753974 32 H 6.773941 7.998781 7.095059 8.946409 7.191435 33 H 5.693389 7.603797 7.196352 11.290259 8.066544 34 H 2.520428 4.276869 3.260446 7.141405 3.854665 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184768 5.878037 4.636286 2.673148 3.405366 40 H 3.773058 4.023580 2.683425 4.600161 2.149240 41 H 4.929685 7.190506 6.351820 9.893565 7.003707 42 H 7.640946 10.040319 9.644299 14.015374 10.657397 43 H 6.484591 8.710029 8.627455 13.633682 9.850301 44 H 3.350860 5.077154 4.945572 9.820743 6.065282 45 H 2.564654 3.917619 3.498761 8.054233 4.423652 46 H 2.756095 4.794460 4.178837 8.560483 5.074234 47 H 2.696591 4.495734 4.397926 9.428041 5.583081 48 H 3.437422 5.712136 5.401735 10.235155 6.524637 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042889 9.093789 9.061961 7.971368 6.754734 27 C 8.751022 9.672303 9.444914 8.241367 7.146401 28 C 10.132822 11.058619 10.814644 9.593381 8.518180 29 C 10.859756 11.884549 11.769893 10.607424 9.452316 30 C 10.304333 11.425940 11.472132 10.405699 9.165784 31 C 8.940047 10.082330 10.183057 9.164758 7.896095 32 H 7.982259 8.432836 8.146318 7.365756 6.854292 33 H 9.077831 10.047913 10.109720 9.213175 8.150518 34 H 5.174311 6.057489 5.889046 4.773843 3.597141 35 H 6.796320 8.068480 8.396099 7.547152 6.170820 36 H 2.925989 4.245394 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343119 9.149830 8.788598 7.530011 6.536115 42 H 11.939416 12.954794 12.814472 11.632908 10.497720 43 H 11.007515 12.181130 12.313532 11.296715 10.024923 44 H 7.008709 8.169690 8.492715 7.736818 6.502474 45 H 5.356005 6.449652 6.740576 6.029485 4.845859 46 H 6.431651 7.417001 7.286524 6.129588 4.898069 47 H 6.784139 7.936636 8.077174 7.109202 5.797257 48 H 7.829241 8.930218 8.921006 7.809511 6.527314 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554568 5.485351 6.280405 7.059715 7.113822 33 H 3.026855 3.487251 3.855164 3.856273 3.435111 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739972 4.020301 4.968258 5.018364 4.062291 36 H 7.287991 8.332388 9.610019 10.006611 9.160411 37 H 8.325713 9.172167 10.535247 11.145494 10.466501 38 H 10.066369 10.689630 12.075826 12.870023 12.364829 39 H 8.212254 8.300858 9.605832 10.714758 10.652801 40 H 5.947431 6.223845 7.576547 8.563059 8.369571 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975054 4.899991 4.950432 4.019813 45 H 3.456555 4.470873 5.687098 6.109393 5.412455 46 H 3.350322 3.701517 4.811671 5.527902 5.299253 47 H 4.010482 4.736435 5.665497 5.999401 5.443903 48 H 2.669619 3.181071 3.946568 4.291778 3.922654 31 32 33 34 35 31 C 0.000000 32 H 6.409423 0.000000 33 H 2.986495 4.162658 0.000000 34 H 4.436318 4.886844 4.869217 0.000000 35 H 2.792343 7.124761 4.744679 3.536190 0.000000 36 H 7.799153 8.818154 8.532613 5.316171 5.198978 37 H 9.084518 8.445238 9.245018 5.701572 6.801167 38 H 11.008117 9.197386 10.888873 7.080183 8.937887 39 H 9.483505 7.405302 9.496147 5.052351 8.091735 40 H 7.155476 6.468758 7.561460 2.809106 5.629088 41 H 3.371488 5.128965 4.060054 3.180576 4.515077 42 H 3.388359 7.822373 4.617670 6.935595 6.025903 43 H 2.133850 7.911409 3.967274 6.558013 4.529557 44 H 2.788524 5.163077 2.713099 3.618789 2.592110 45 H 4.095020 4.590947 3.806563 2.511065 3.091572 46 H 4.293504 7.293234 6.157280 2.655534 3.062374 47 H 4.447099 8.529563 6.765443 3.931332 2.517697 48 H 3.119438 7.773458 5.643876 3.749568 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267226 8.877217 10.190175 7.484677 5.566172 42 H 11.068922 12.228627 13.944415 11.701687 9.589301 43 H 9.644343 11.083473 13.086465 11.598469 9.273433 44 H 5.964874 7.004253 8.971409 8.267057 6.075248 45 H 4.824998 5.460593 7.270248 6.604294 4.538358 46 H 5.807140 6.867420 8.445325 6.357576 4.010965 47 H 5.388798 6.974137 8.871869 7.525312 5.128693 48 H 6.710651 8.108240 9.922745 8.076000 5.683251 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947203 4.492617 0.000000 45 H 4.550989 7.164389 6.059833 1.779224 0.000000 46 H 3.530335 6.492390 6.135794 4.755700 4.369867 47 H 4.901910 6.921628 6.028562 4.926379 4.844844 48 H 3.519752 5.195811 4.634677 4.446657 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924631291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000011 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3297 1948. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000253 -0.000004297 -0.000002158 2 9 -0.000001188 -0.000001802 -0.000000547 3 9 0.000002009 0.000004331 0.000001460 4 8 0.000000692 0.000001164 0.000000402 5 7 -0.000003035 0.000001242 0.000001290 6 7 -0.000002682 0.000001810 0.000001813 7 7 -0.000004096 0.000003010 0.000002851 8 7 0.000000721 -0.000001358 -0.000000922 9 7 0.000001162 0.000001543 0.000000351 10 6 -0.000003635 0.000003373 0.000002881 11 6 -0.000003637 0.000001839 0.000002024 12 6 -0.000002044 -0.000000595 0.000000418 13 6 -0.000000098 0.000000214 0.000000106 14 6 0.000001122 -0.000001503 -0.000000952 15 6 0.000002840 -0.000001155 -0.000001405 16 6 0.000000275 -0.000002124 -0.000001388 17 6 -0.000000049 -0.000003843 -0.000001831 18 6 0.000000407 -0.000002307 -0.000001130 19 6 0.000001162 0.000000834 0.000000176 20 6 0.000000605 -0.000001442 -0.000000823 21 6 -0.000000171 -0.000002231 -0.000001162 22 6 0.000000016 -0.000001456 -0.000000743 23 6 0.000000848 0.000000125 -0.000000167 24 6 0.000001535 0.000000951 -0.000000177 25 6 0.000001494 0.000000121 -0.000000360 26 6 0.000000299 0.000000668 0.000000148 27 6 0.000001041 0.000002207 0.000000797 28 6 0.000001062 0.000002790 0.000001161 29 6 0.000000656 0.000001889 0.000000615 30 6 -0.000000196 0.000000275 0.000000238 31 6 -0.000000321 -0.000000332 0.000000023 32 1 -0.000004033 0.000004176 0.000003314 33 1 -0.000003421 0.000001318 0.000001755 34 1 0.000000686 0.000000905 0.000000113 35 1 0.000000316 -0.000002477 -0.000001324 36 1 -0.000000222 -0.000004861 -0.000002305 37 1 -0.000000886 -0.000003408 -0.000001407 38 1 -0.000000559 -0.000002082 -0.000000827 39 1 0.000002348 0.000002100 0.000000341 40 1 0.000002023 0.000000744 -0.000000272 41 1 0.000001470 0.000003056 0.000001012 42 1 0.000000733 0.000002356 0.000000943 43 1 -0.000000750 -0.000000502 -0.000000030 44 1 -0.000002560 -0.000001274 0.000000153 45 1 -0.000002185 -0.000000758 0.000000299 46 1 0.000003412 -0.000000183 -0.000001190 47 1 0.000003464 -0.000002261 -0.000002206 48 1 0.000003118 -0.000000792 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004861 RMS 0.000001837 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 0.000000050 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 47 DE= 3.05D-11 DEPred=-2.42D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00270 0.00340 0.00395 0.00703 Eigenvalues --- 0.00998 0.01069 0.01239 0.01310 0.01643 Eigenvalues --- 0.01684 0.01813 0.01924 0.02100 0.02110 Eigenvalues --- 0.02153 0.02161 0.02191 0.02199 0.02203 Eigenvalues --- 0.02211 0.02220 0.02224 0.02232 0.02241 Eigenvalues --- 0.02248 0.02266 0.02269 0.02296 0.02447 Eigenvalues --- 0.02486 0.02563 0.03023 0.03559 0.04565 Eigenvalues --- 0.04827 0.05003 0.05406 0.05565 0.05669 Eigenvalues --- 0.05684 0.05917 0.06546 0.06845 0.07142 Eigenvalues --- 0.07681 0.08273 0.08541 0.09510 0.12695 Eigenvalues --- 0.15182 0.15484 0.15915 0.15973 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16013 0.16039 0.16197 0.16859 0.17315 Eigenvalues --- 0.18941 0.19643 0.21187 0.22005 0.22104 Eigenvalues --- 0.22801 0.22943 0.23433 0.23633 0.24181 Eigenvalues --- 0.24580 0.24772 0.24909 0.24971 0.25006 Eigenvalues --- 0.25191 0.25375 0.25962 0.26366 0.27036 Eigenvalues --- 0.28721 0.29230 0.29578 0.30486 0.31843 Eigenvalues --- 0.33224 0.33332 0.34448 0.34558 0.34625 Eigenvalues --- 0.34690 0.34728 0.35003 0.35385 0.35488 Eigenvalues --- 0.35513 0.35528 0.35548 0.35595 0.35694 Eigenvalues --- 0.35710 0.35896 0.36246 0.36364 0.37154 Eigenvalues --- 0.38472 0.39073 0.40285 0.42521 0.42586 Eigenvalues --- 0.43108 0.43522 0.45806 0.46019 0.46636 Eigenvalues --- 0.46925 0.47026 0.47326 0.47638 0.47913 Eigenvalues --- 0.48094 0.49337 0.49954 0.50777 0.52549 Eigenvalues --- 0.52817 0.53985 0.54318 0.56456 0.60138 Eigenvalues --- 0.64818 0.68090 1.29749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.30477755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59972059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 -0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 -0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A59 2.09945 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2.12465 A78 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 0.00000 0.00000 0.00001 0.00001 3.12153 D3 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18404 -0.00000 0.00000 0.00000 0.00000 1.18404 D6 -0.93945 0.00000 0.00000 0.00000 0.00000 -0.93945 D7 -3.03587 0.00000 0.00000 0.00000 0.00000 -3.03587 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 0.00000 0.00000 -0.00954 D11 3.13805 -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 0.000166 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.775694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963147 7.935218 6.652523 2 9 0 -2.032127 10.792560 2.892823 3 9 0 2.331546 9.568321 -0.072456 4 8 0 1.107693 8.410898 4.417657 5 7 0 1.139582 11.153879 5.063903 6 7 0 2.169583 10.877945 5.888360 7 7 0 2.735952 12.511893 4.433111 8 7 0 -0.479086 7.355677 6.488458 9 7 0 3.707034 4.240108 12.055724 10 6 0 3.099811 11.716768 5.474164 11 6 0 1.497524 12.123493 4.200603 12 6 0 -0.086627 10.387389 5.130823 13 6 0 -0.046792 9.169962 4.171861 14 6 0 -1.327750 8.298837 4.358224 15 6 0 -1.293931 7.069421 3.440523 16 6 0 -1.458086 7.853053 5.791284 17 6 0 -2.195115 7.250845 8.028194 18 6 0 -0.874511 7.014115 7.766945 19 6 0 2.935977 4.712600 11.333147 20 6 0 0.108777 6.431311 8.698235 21 6 0 -0.140758 6.387462 10.075644 22 6 0 0.780830 5.822386 10.942786 23 6 0 1.975711 5.298417 10.436272 24 6 0 2.241124 5.346053 9.063882 25 6 0 1.310379 5.910193 8.204073 26 6 0 0.049449 9.668486 2.734892 27 6 0 1.164463 9.370403 1.952914 28 6 0 1.249251 9.868029 0.661426 29 6 0 0.262434 10.663476 0.101313 30 6 0 -0.854617 10.967646 0.872850 31 6 0 -0.938851 10.468358 2.161505 32 1 0 4.072588 11.761420 5.942226 33 1 0 0.829853 12.506562 3.440794 34 1 0 1.008744 8.009121 5.298373 35 1 0 -2.196724 8.914552 4.111017 36 1 0 -2.751910 7.043215 8.929651 37 1 0 -1.053382 6.814327 10.477937 38 1 0 0.587642 5.791414 12.009063 39 1 0 3.170215 4.940074 8.680015 40 1 0 1.505395 5.945516 7.138526 41 1 0 1.961444 8.760592 2.358353 42 1 0 0.373068 11.032135 -0.911279 43 1 0 -1.659549 11.585378 0.492320 44 1 0 -0.930287 11.037343 4.891352 45 1 0 -0.179720 10.045057 6.163223 46 1 0 -0.401008 6.477155 3.649898 47 1 0 -2.177286 6.448376 3.604675 48 1 0 -1.274167 7.375572 2.392159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813163 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668258 4.225624 4.795681 0.000000 5 N 5.451227 3.860554 5.506084 2.818261 0.000000 6 N 5.965610 5.160901 6.105135 3.062173 1.347877 7 N 7.638813 5.297469 5.397064 4.412440 2.188721 8 N 2.556041 5.210825 7.472687 2.814174 4.367583 9 N 9.345573 12.642442 13.318204 9.082518 10.162558 10 C 7.242107 5.818442 5.997587 4.001690 2.080302 11 C 6.591748 3.992507 5.048121 3.739311 1.346685 12 C 4.074688 2.992955 5.795908 2.416925 1.447609 13 C 4.022860 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884978 2.438744 3.838876 15 C 3.721940 3.834928 5.632904 2.919271 5.023957 16 C 1.735999 4.167890 7.189361 2.963320 4.262912 17 C 1.717763 6.240380 9.564616 5.028940 5.927976 18 C 2.540230 6.274853 8.846410 4.134956 5.338600 19 C 8.191042 11.527664 12.410928 8.052579 9.166271 20 C 3.985398 7.570124 9.576354 4.820783 6.047609 21 C 4.698850 8.635687 10.918521 6.137243 7.033886 22 C 6.073531 9.870018 11.737645 7.027414 7.944481 23 C 6.757351 10.156377 11.348660 6.831159 7.990488 24 C 6.293081 9.274000 10.065207 5.680259 7.137511 25 C 4.977054 7.951052 9.106350 4.542197 6.114416 26 C 5.237155 2.370959 3.619282 2.352255 2.969692 27 C 6.417418 3.622727 2.345928 2.645530 3.586036 28 C 7.574516 4.074474 1.341556 4.031444 4.587727 29 C 7.795263 3.615827 2.347506 4.941598 5.063317 30 C 6.859018 2.344670 3.606016 4.790957 4.645044 31 C 5.539298 1.354691 4.061545 3.675827 3.635070 32 H 8.040268 6.892394 6.634554 4.726617 3.121391 33 H 6.752721 3.380682 4.819883 4.219707 2.135455 34 H 4.197035 4.772955 5.746887 0.973076 3.156199 35 H 2.829444 2.244550 6.199524 3.356615 4.129590 36 H 2.454711 7.142756 10.642163 6.093044 6.854581 37 H 4.420112 8.620802 11.417224 6.629199 7.276851 38 H 6.774697 10.722895 12.777689 8.047459 8.791810 39 H 7.120375 9.736916 9.936286 5.870972 7.470683 40 H 4.915586 7.350775 8.112059 3.693156 5.618267 41 H 6.585798 4.512556 2.588095 2.256526 3.704494 42 H 8.827929 4.507056 2.584959 5.983988 6.025377 43 H 7.278127 2.555346 4.507364 5.757015 5.377796 44 H 4.105779 2.295232 6.118576 3.357970 2.080315 45 H 3.526798 3.832191 6.739245 2.715678 2.044150 46 H 4.207881 4.675087 5.556805 2.570018 5.122946 47 H 3.481042 4.404513 6.601887 3.911971 5.939083 48 H 4.616987 3.535672 4.887089 3.293599 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447689 6.414630 0.000000 9 N 9.190267 11.290245 7.630518 0.000000 10 C 1.319282 1.359562 5.732051 9.979283 0.000000 11 C 2.202630 1.318566 5.645648 11.346039 2.086793 12 C 2.430019 3.601009 3.344918 10.006756 3.469657 13 C 3.282666 4.356652 2.974077 10.027461 4.252449 14 C 4.607001 5.853983 2.479452 10.053549 5.703584 15 C 5.700236 6.844391 3.167937 10.355498 6.711073 16 C 4.724340 6.413999 1.300721 8.886790 5.983585 17 C 6.065092 8.057212 2.307928 7.753766 7.382668 18 C 5.265432 7.373971 1.381142 6.861435 6.570162 19 C 8.261025 10.415348 6.489955 1.157538 9.133066 20 C 5.649325 7.878249 2.466404 5.387165 6.875825 21 C 6.560142 8.810352 3.730926 4.830874 7.750898 22 C 7.282481 9.536659 4.876413 3.507835 8.368228 23 C 7.200849 9.415421 5.083658 2.596174 8.190321 24 C 6.378941 8.546236 4.250992 3.510431 7.362705 25 C 5.547911 7.735299 2.869659 4.834082 6.661140 26 C 3.987746 4.264529 4.440461 11.389606 4.582987 27 C 4.332515 4.299990 5.227957 11.612552 4.652977 28 C 5.402571 4.840031 6.576729 12.943887 5.477668 29 C 6.096977 5.319719 7.230976 14.001174 6.166657 30 C 5.857403 5.286997 6.687480 13.824799 6.113163 31 C 4.870275 4.779164 5.350018 12.580577 5.370571 32 H 2.098774 2.151100 6.358197 9.699413 1.080449 33 H 3.230766 2.148938 6.126434 12.281264 3.148186 34 H 3.150521 4.899681 2.014182 8.194389 4.260294 35 H 5.106712 6.113584 3.321536 10.946376 6.145232 36 H 6.940872 8.957787 3.350043 7.703745 8.247735 37 H 6.925656 9.130237 4.066794 5.637161 8.143751 38 H 8.114083 10.352541 5.836257 3.484154 9.172007 39 H 6.637237 8.692365 4.894431 3.489060 7.497067 40 H 5.131560 7.207693 2.519783 5.651059 6.214467 41 H 4.121583 4.356230 4.998774 10.840703 4.443324 42 H 7.034653 6.027887 8.306541 15.012998 6.976943 43 H 6.654319 5.975675 7.432196 14.712767 6.891120 44 H 3.260157 3.978139 4.038439 10.910332 4.128314 45 H 2.507684 4.192816 2.725465 9.139248 3.744962 46 H 5.566472 6.846313 2.972428 9.619683 6.560277 47 H 6.612985 7.848086 3.467461 10.531946 7.687567 48 H 6.029051 6.828494 4.172795 11.314945 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757627 2.549381 1.560270 0.000000 15 C 5.823538 3.914539 2.549997 1.534530 0.000000 16 C 5.431626 2.956344 2.519630 1.506444 2.483366 17 C 7.213095 4.762184 4.813482 3.913986 4.678864 18 C 6.667165 4.353031 4.272871 3.670874 4.347056 19 C 10.385743 8.933543 8.947011 8.926927 9.259602 20 C 7.386356 5.330588 5.292681 4.938316 5.478897 21 C 8.372702 6.360315 6.527312 6.144201 6.769026 22 C 9.256059 7.441146 7.598464 7.344071 7.883126 23 C 9.257100 7.635356 7.636899 7.540428 7.922596 24 C 8.374850 6.804590 6.617304 6.602955 6.862126 25 C 7.393774 5.607297 5.359734 5.239838 5.551365 26 C 3.205041 2.505159 1.524030 2.531368 3.009606 27 C 3.569669 3.563508 2.535950 3.625589 3.681196 28 C 4.204108 4.693593 3.806596 4.771751 4.692905 29 C 4.523414 5.049162 4.346903 5.122645 5.146827 30 C 4.235857 4.365414 3.842878 4.415226 4.688507 31 C 3.582362 3.090258 2.554043 3.111854 3.648937 32 H 3.129744 4.454817 5.178719 6.607737 7.554660 33 H 1.081590 2.861298 3.526452 4.816833 5.837205 34 H 4.286264 2.623751 1.931512 2.535157 3.104345 35 H 4.894160 2.767989 2.165905 1.093312 2.160812 36 H 8.138232 5.719994 5.871736 4.950027 5.679518 37 H 8.608094 6.503308 6.806529 6.303169 7.046143 38 H 10.094313 8.299868 8.557969 8.275943 8.865297 39 H 8.629283 7.271659 6.968826 7.084551 7.205206 40 H 6.840968 5.127927 4.648380 4.614641 4.772276 41 H 3.862409 3.811515 2.736678 3.877048 3.824738 42 H 5.346663 6.093769 5.429759 6.175059 6.117203 43 H 4.899800 5.042318 4.687669 5.084944 5.405501 44 H 2.747931 1.091580 2.187542 2.818087 4.240465 45 H 3.314351 1.091654 2.179216 2.761391 4.184373 46 H 5.982377 4.193079 2.765706 2.163124 1.091755 47 H 6.787217 4.713365 3.502533 2.171118 1.092226 48 H 5.787529 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026197 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937722 3.764526 2.456348 2.420410 25 C 4.154594 3.757230 2.486658 3.723963 1.399860 26 C 3.861347 6.237155 5.763761 10.335513 6.785594 27 C 4.890113 7.258672 6.596398 10.621778 7.433175 28 C 6.140460 8.542984 7.946294 11.971179 8.814874 29 C 6.575291 8.973352 8.565769 12.989028 9.583418 30 C 5.852850 8.173768 7.947285 12.763698 9.096324 31 C 4.503857 6.807983 6.584595 11.500525 7.753974 32 H 6.773955 7.998790 7.095089 8.946495 7.191484 33 H 5.693384 7.603765 7.196348 11.290298 8.066555 34 H 2.520431 4.276870 3.260450 7.141413 3.854671 35 H 2.120298 4.255843 4.327322 9.806130 5.703016 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817411 2.737762 2.724222 4.589513 2.159781 38 H 6.862662 5.071587 4.650640 2.671213 3.405930 39 H 6.184770 5.878035 4.636285 2.673148 3.405366 40 H 3.773059 4.023576 2.683424 4.600162 2.149239 41 H 4.929689 7.190508 6.351825 9.893577 7.003715 42 H 7.640946 10.040314 9.644299 14.015384 10.657401 43 H 6.484587 8.710017 8.627450 13.633688 9.850301 44 H 3.350843 5.077118 4.945554 9.820747 6.065273 45 H 2.564652 3.917596 3.498752 8.054239 4.423650 46 H 2.756093 4.794465 4.178828 8.560458 5.074218 47 H 2.696595 4.495753 4.397928 9.428025 5.583075 48 H 3.437422 5.712144 5.401731 10.235136 6.524627 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042882 9.093785 9.061967 7.971385 6.754750 27 C 8.751016 9.672300 9.444923 8.241387 7.146421 28 C 10.132817 11.058617 10.814653 9.593401 8.518200 29 C 10.859749 11.884546 11.769901 10.607443 9.452334 30 C 10.304324 11.425935 11.472138 10.405715 9.165798 31 C 8.940038 10.082324 10.183062 9.164773 7.896109 32 H 7.982284 8.432876 8.146395 7.365862 6.854386 33 H 9.077815 10.047910 10.109751 9.213235 8.150572 34 H 5.174307 6.057487 5.889054 4.773861 3.597162 35 H 6.796320 8.068481 8.396100 7.547155 6.170823 36 H 2.925991 4.245395 5.259717 5.275298 4.279299 37 H 1.084867 2.136438 3.387496 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343116 9.149830 8.788608 7.530034 6.536138 42 H 11.939409 12.954791 12.814481 11.632927 10.497737 43 H 11.007505 12.181123 12.313536 11.296729 10.024935 44 H 7.008682 8.169672 8.492716 7.736836 6.502489 45 H 5.355984 6.449638 6.740580 6.029506 4.845881 46 H 6.431640 7.416986 7.286501 6.129558 4.898041 47 H 6.784143 7.936636 8.077160 7.109177 5.797233 48 H 7.829236 8.930208 8.920989 7.809488 6.527294 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554548 5.485322 6.280366 7.059675 7.113788 33 H 3.026880 3.487297 3.855209 3.856302 3.435118 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739970 4.020297 4.968254 5.018359 4.062286 36 H 7.287984 8.332385 9.610016 10.006604 9.160400 37 H 8.325695 9.172152 10.535231 11.145476 10.466482 38 H 10.066359 10.689622 12.075818 12.870014 12.364817 39 H 8.212280 8.300888 9.605863 10.714786 10.652826 40 H 5.947460 6.223878 7.576578 8.563087 8.369595 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950438 4.019819 45 H 3.456556 4.470871 5.687096 6.109394 5.412458 46 H 3.350335 3.701532 4.811689 5.527920 5.299270 47 H 4.010484 4.736438 5.665500 5.999404 5.443906 48 H 2.669622 3.181069 3.946570 4.291786 3.922666 31 32 33 34 35 31 C 0.000000 32 H 6.409398 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436318 4.886863 4.869248 0.000000 35 H 2.792339 7.124763 4.744672 3.536191 0.000000 36 H 7.799141 8.818159 8.532570 5.316171 5.198978 37 H 9.084498 8.445233 9.244971 5.701559 6.801165 38 H 11.008106 9.197409 10.888853 7.080177 8.937886 39 H 9.483529 7.405439 9.496234 5.052376 8.091739 40 H 7.155500 6.468875 7.561541 2.809144 5.629091 41 H 3.371488 5.128940 4.060107 3.180576 4.515075 42 H 3.388359 7.822329 4.617698 6.935595 6.025898 43 H 2.133850 7.911375 3.967266 6.558013 4.529552 44 H 2.788528 5.163078 2.713083 3.618788 2.592109 45 H 4.095023 4.590954 3.806556 2.511065 3.091585 46 H 4.293518 7.293236 6.157313 2.655521 3.062374 47 H 4.447102 8.529566 6.765454 3.931326 2.517694 48 H 3.119449 7.773443 5.643899 3.749553 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309669 0.000000 38 H 4.711941 2.466508 0.000000 39 H 6.289442 4.958238 4.298490 0.000000 40 H 4.747391 4.295793 4.958643 2.481678 0.000000 41 H 8.267227 8.877205 10.190169 7.484710 5.566209 42 H 11.068915 12.228610 13.944405 11.701716 9.589328 43 H 9.644328 11.083452 13.086453 11.598492 9.273455 44 H 5.964832 7.004208 8.971381 8.267089 6.075280 45 H 4.824971 5.460554 7.270225 6.604328 4.538398 46 H 5.807147 6.867415 8.445313 6.357541 4.010928 47 H 5.388822 6.974153 8.871875 7.525278 5.128656 48 H 6.710663 8.108240 9.922738 8.075971 5.683223 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947209 4.492622 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530348 6.492409 6.135810 4.755698 4.369863 47 H 4.901913 6.921632 6.028564 4.926374 4.844848 48 H 3.519744 5.195819 4.634692 4.446660 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367029 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0921159678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000004 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2197 1115. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 -0.000004319 -0.000002072 2 9 -0.000001189 -0.000001802 -0.000000513 3 9 0.000001897 0.000004340 0.000001561 4 8 0.000000744 0.000001303 0.000000429 5 7 -0.000002944 0.000000955 0.000001572 6 7 -0.000003057 0.000002088 0.000001924 7 7 -0.000003873 0.000003052 0.000002845 8 7 0.000000819 -0.000001265 -0.000000980 9 7 0.000001171 0.000001564 0.000000343 10 6 -0.000003744 0.000003288 0.000002646 11 6 -0.000003425 0.000001797 0.000002003 12 6 -0.000001833 -0.000000270 0.000000388 13 6 -0.000000063 -0.000000032 -0.000000001 14 6 0.000000909 -0.000001499 -0.000001032 15 6 0.000002802 -0.000001146 -0.000001452 16 6 0.000000642 -0.000002269 -0.000001209 17 6 -0.000000071 -0.000003869 -0.000001904 18 6 0.000000434 -0.000002224 -0.000001293 19 6 0.000001083 0.000000871 0.000000129 20 6 0.000000558 -0.000001433 -0.000000889 21 6 -0.000000150 -0.000002273 -0.000000972 22 6 -0.000000047 -0.000001465 -0.000000770 23 6 0.000000942 0.000000077 -0.000000226 24 6 0.000001630 0.000000932 -0.000000012 25 6 0.000001515 0.000000144 -0.000000418 26 6 0.000000232 0.000000634 0.000000225 27 6 0.000000995 0.000002219 0.000000811 28 6 0.000001245 0.000002811 0.000000912 29 6 0.000000586 0.000001858 0.000000771 30 6 -0.000000211 0.000000275 0.000000234 31 6 -0.000000370 -0.000000284 -0.000000082 32 1 -0.000004069 0.000004161 0.000003309 33 1 -0.000003521 0.000001356 0.000001655 34 1 0.000000678 0.000000840 0.000000216 35 1 0.000000330 -0.000002437 -0.000001319 36 1 -0.000000288 -0.000004848 -0.000002314 37 1 -0.000000901 -0.000003463 -0.000001415 38 1 -0.000000586 -0.000002103 -0.000000850 39 1 0.000002335 0.000002155 0.000000324 40 1 0.000002048 0.000000772 -0.000000281 41 1 0.000001511 0.000003010 0.000001026 42 1 0.000000742 0.000002357 0.000000933 43 1 -0.000000711 -0.000000511 -0.000000024 44 1 -0.000002638 -0.000001252 0.000000203 45 1 -0.000002157 -0.000000906 0.000000261 46 1 0.000003434 -0.000000199 -0.000001156 47 1 0.000003495 -0.000002240 -0.000002191 48 1 0.000003098 -0.000000750 -0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004848 RMS 0.000001837 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 0.000000057 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 48 DE= -3.32D-11 DEPred=-1.78D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00258 0.00291 0.00390 0.00695 Eigenvalues --- 0.00999 0.01115 0.01229 0.01331 0.01638 Eigenvalues --- 0.01683 0.01813 0.01923 0.02100 0.02107 Eigenvalues --- 0.02153 0.02160 0.02191 0.02199 0.02204 Eigenvalues --- 0.02211 0.02220 0.02225 0.02232 0.02238 Eigenvalues --- 0.02249 0.02267 0.02271 0.02296 0.02448 Eigenvalues --- 0.02487 0.02550 0.03020 0.03563 0.04541 Eigenvalues --- 0.04841 0.04986 0.05438 0.05567 0.05670 Eigenvalues --- 0.05710 0.05927 0.06551 0.06887 0.07236 Eigenvalues --- 0.07784 0.08271 0.08587 0.09571 0.12756 Eigenvalues --- 0.15308 0.15510 0.15932 0.15968 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16018 0.16034 0.16204 0.16842 0.17204 Eigenvalues --- 0.18937 0.20006 0.21373 0.22020 0.22094 Eigenvalues --- 0.22741 0.22962 0.23453 0.23658 0.24223 Eigenvalues --- 0.24599 0.24808 0.24911 0.24976 0.25006 Eigenvalues --- 0.25202 0.25443 0.25971 0.26554 0.26931 Eigenvalues --- 0.28931 0.29241 0.29618 0.30516 0.31779 Eigenvalues --- 0.33251 0.33449 0.34378 0.34568 0.34600 Eigenvalues --- 0.34664 0.34727 0.35009 0.35390 0.35490 Eigenvalues --- 0.35519 0.35538 0.35549 0.35597 0.35685 Eigenvalues --- 0.35718 0.35931 0.36226 0.36351 0.37363 Eigenvalues --- 0.38547 0.39079 0.40291 0.42523 0.42583 Eigenvalues --- 0.43149 0.43698 0.45807 0.46040 0.46636 Eigenvalues --- 0.46933 0.47108 0.47345 0.47692 0.47928 Eigenvalues --- 0.48102 0.49533 0.50082 0.50798 0.52439 Eigenvalues --- 0.52976 0.54025 0.54377 0.56533 0.60100 Eigenvalues --- 0.64828 0.68246 1.29829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-7.25425966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43421 0.56579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 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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=-2.210074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963158 7.935193 6.652516 2 9 0 -2.032125 10.792570 2.892828 3 9 0 2.331537 9.568312 -0.072460 4 8 0 1.107687 8.410893 4.417654 5 7 0 1.139591 11.153870 5.063906 6 7 0 2.169586 10.877932 5.888370 7 7 0 2.735976 12.511865 4.433112 8 7 0 -0.479088 7.355684 6.488459 9 7 0 3.707046 4.240142 12.055729 10 6 0 3.099823 11.716744 5.474172 11 6 0 1.497546 12.123475 4.200601 12 6 0 -0.086623 10.387389 5.130824 13 6 0 -0.046795 9.169962 4.171861 14 6 0 -1.327756 8.298843 4.358225 15 6 0 -1.293946 7.069430 3.440518 16 6 0 -1.458091 7.853052 5.791284 17 6 0 -2.195124 7.250820 8.028185 18 6 0 -0.874515 7.014108 7.766942 19 6 0 2.935986 4.712627 11.333151 20 6 0 0.108776 6.431313 8.698233 21 6 0 -0.140769 6.387444 10.075640 22 6 0 0.780822 5.822376 10.942783 23 6 0 1.975717 5.298435 10.436274 24 6 0 2.241141 5.346090 9.063886 25 6 0 1.310392 5.910222 8.204076 26 6 0 0.049446 9.668487 2.734892 27 6 0 1.164457 9.370399 1.952912 28 6 0 1.249245 9.868025 0.661424 29 6 0 0.262431 10.663479 0.101314 30 6 0 -0.854617 10.967653 0.872853 31 6 0 -0.938852 10.468364 2.161507 32 1 0 4.072598 11.761389 5.942238 33 1 0 0.829882 12.506546 3.440787 34 1 0 1.008739 8.009120 5.298372 35 1 0 -2.196729 8.914562 4.111023 36 1 0 -2.751920 7.043178 8.929639 37 1 0 -1.053405 6.814288 10.477930 38 1 0 0.587626 5.791389 12.009058 39 1 0 3.170242 4.940133 8.680023 40 1 0 1.505416 5.945560 7.138531 41 1 0 1.961436 8.760584 2.358349 42 1 0 0.373065 11.032137 -0.911278 43 1 0 -1.659546 11.585389 0.492325 44 1 0 -0.930279 11.037348 4.891354 45 1 0 -0.179719 10.045056 6.163224 46 1 0 -0.401024 6.477161 3.649886 47 1 0 -2.177302 6.448387 3.604673 48 1 0 -1.274187 7.375585 2.392155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813178 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668262 4.225624 4.795681 0.000000 5 N 5.451248 3.860557 5.506087 2.818259 0.000000 6 N 5.965626 5.160904 6.105148 3.062175 1.347877 7 N 7.638835 5.297475 5.397061 4.412430 2.188721 8 N 2.556041 5.210823 7.472684 2.814170 4.367572 9 N 9.345573 12.642435 13.318198 9.082512 10.162532 10 C 7.242124 5.818447 5.997596 4.001685 2.080302 11 C 6.591773 3.992513 5.048114 3.739300 1.346685 12 C 4.074710 2.992954 5.795909 2.416924 1.447609 13 C 4.022869 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838876 15 C 3.721927 3.834925 5.632900 2.919274 5.023957 16 C 1.735999 4.167893 7.189360 2.963320 4.262913 17 C 1.717763 6.240390 9.564617 5.028943 5.927991 18 C 2.540230 6.274856 8.846409 4.134956 5.338600 19 C 8.191042 11.527658 12.410923 8.052574 9.166247 20 C 3.985398 7.570123 9.576351 4.820780 6.047600 21 C 4.698849 8.635691 10.918524 6.137247 7.033891 22 C 6.073531 9.870019 11.737647 7.027416 7.944479 23 C 6.757352 10.156373 11.348655 6.831154 7.990467 24 C 6.293082 9.273991 10.065195 5.680247 7.137476 25 C 4.977055 7.951044 9.106339 4.542184 6.114383 26 C 5.237162 2.370959 3.619282 2.352255 2.969694 27 C 6.417421 3.622727 2.345928 2.645530 3.586039 28 C 7.574520 4.074474 1.341556 4.031444 4.587730 29 C 7.795269 3.615827 2.347506 4.941598 5.063321 30 C 6.859027 2.344670 3.606016 4.790957 4.645047 31 C 5.539308 1.354691 4.061545 3.675827 3.635074 32 H 8.040282 6.892399 6.634567 4.726614 3.121391 33 H 6.752749 3.380689 4.819865 4.219694 2.135455 34 H 4.197039 4.772954 5.746888 0.973076 3.156192 35 H 2.829445 2.244551 6.199525 3.356615 4.129590 36 H 2.454710 7.142768 10.642163 6.093047 6.854600 37 H 4.420111 8.620812 11.417234 6.629209 7.276871 38 H 6.774696 10.722899 12.777694 8.047464 8.791815 39 H 7.120376 9.736902 9.936268 5.870953 7.470634 40 H 4.915588 7.350762 8.112041 3.693132 5.618219 41 H 6.585799 4.512556 2.588095 2.256525 3.704496 42 H 8.827935 4.507056 2.584959 5.983988 6.025381 43 H 7.278138 2.555346 4.507364 5.757014 5.377800 44 H 4.105807 2.295232 6.118576 3.357970 2.080315 45 H 3.526820 3.832189 6.739247 2.715679 2.044149 46 H 4.207870 4.675082 5.556794 2.570019 5.122944 47 H 3.481020 4.404513 6.601884 3.911972 5.939083 48 H 4.616974 3.535665 4.887088 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447675 6.414615 0.000000 9 N 9.190232 11.290202 7.630519 0.000000 10 C 1.319282 1.359562 5.732035 9.979238 0.000000 11 C 2.202630 1.318566 5.645636 11.346007 2.086793 12 C 2.430018 3.601009 3.344912 10.006742 3.469656 13 C 3.282668 4.356648 2.974073 10.027454 4.252448 14 C 4.607000 5.853981 2.479453 10.053550 5.703582 15 C 5.700239 6.844386 3.167946 10.355513 6.711072 16 C 4.724338 6.413998 1.300721 8.886790 5.983583 17 C 6.065101 8.057226 2.307928 7.753767 7.382677 18 C 5.265427 7.373967 1.381142 6.861435 6.570155 19 C 8.260993 10.415309 6.489955 1.157538 9.133024 20 C 5.649309 7.878233 2.466404 5.387165 6.875807 21 C 6.560142 8.810353 3.730927 4.830874 7.750896 22 C 7.282473 9.536651 4.876413 3.507835 8.368217 23 C 7.200820 9.415388 5.083658 2.596174 8.190285 24 C 6.378895 8.546184 4.250992 3.510431 7.362650 25 C 5.547869 7.735254 2.869659 4.834082 6.661091 26 C 3.987753 4.264528 4.440459 11.389599 4.582992 27 C 4.332525 4.299986 5.227954 11.612545 4.652983 28 C 5.402582 4.840030 6.576727 12.943880 5.477676 29 C 6.096987 5.319722 7.230974 14.001167 6.166666 30 C 5.857410 5.287002 6.687479 13.824792 6.113171 31 C 4.870281 4.779168 5.350016 12.580570 5.370577 32 H 2.098774 2.151100 6.358179 9.699359 1.080449 33 H 3.230766 2.148938 6.126425 12.281235 3.148186 34 H 3.150515 4.899667 2.014179 8.194384 4.260283 35 H 5.106710 6.113584 3.321535 10.946374 6.145230 36 H 6.940885 8.957807 3.350043 7.703746 8.247750 37 H 6.925673 9.130258 4.066796 5.637160 8.143769 38 H 8.114084 10.352544 5.836258 3.484154 9.172007 39 H 6.637175 8.692293 4.894430 3.489060 7.496992 40 H 5.131503 7.207630 2.519782 5.651058 6.214401 41 H 4.121594 4.356222 4.998771 10.840697 4.443328 42 H 7.034663 6.027890 8.306539 15.012992 6.976953 43 H 6.654326 5.975683 7.432195 14.712759 6.891129 44 H 3.260156 3.978142 4.038436 10.910319 4.128315 45 H 2.507681 4.192817 2.725458 9.139233 3.744961 46 H 5.566474 6.846303 2.972440 9.619703 6.560273 47 H 6.612985 7.848081 3.467469 10.531963 7.687565 48 H 6.029056 6.828491 4.172803 11.314961 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757625 2.549381 1.560270 0.000000 15 C 5.823532 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956348 2.519631 1.506445 2.483365 17 C 7.213112 4.762199 4.813488 3.913986 4.678858 18 C 6.667165 4.353035 4.272872 3.670875 4.347059 19 C 10.385714 8.933530 8.947005 8.926928 9.259616 20 C 7.386345 5.330584 5.292679 4.938317 5.478904 21 C 8.372707 6.360322 6.527316 6.144203 6.769030 22 C 9.256055 7.441147 7.598466 7.344073 7.883133 23 C 9.257075 7.635346 7.636895 7.540429 7.922608 24 C 8.374809 6.804569 6.617293 6.602956 6.862143 25 C 7.393737 5.607277 5.359722 5.239839 5.551380 26 C 3.205037 2.505160 1.524030 2.531367 3.009603 27 C 3.569662 3.563509 2.535950 3.625588 3.681192 28 C 4.204103 4.693593 3.806596 4.771751 4.692901 29 C 4.523412 5.049162 4.346903 5.122645 5.146823 30 C 4.235859 4.365413 3.842878 4.415226 4.688502 31 C 3.582364 3.090258 2.554043 3.111854 3.648934 32 H 3.129744 4.454817 5.178719 6.607735 7.554660 33 H 1.081590 2.861299 3.526446 4.816831 5.837198 34 H 4.286252 2.623748 1.931511 2.535158 3.104351 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138254 5.720013 5.871743 4.950027 5.679509 37 H 8.608117 6.503327 6.806539 6.303171 7.046142 38 H 10.094319 8.299876 8.557974 8.275945 8.865302 39 H 8.629225 7.271628 6.968810 7.084551 7.205226 40 H 6.840916 5.127896 4.648361 4.614641 4.772296 41 H 3.862399 3.811516 2.736678 3.877047 3.824735 42 H 5.346662 6.093769 5.429759 6.175059 6.117198 43 H 4.899804 5.042318 4.687669 5.084944 5.405497 44 H 2.747935 1.091580 2.187543 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982368 4.193079 2.765704 2.163124 1.091755 47 H 6.787213 4.713365 3.502533 2.171118 1.092226 48 H 5.787524 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937723 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486658 3.723963 1.399860 26 C 3.861347 6.237160 5.763762 10.335508 6.785592 27 C 4.890112 7.258674 6.596397 10.621772 7.433172 28 C 6.140460 8.542986 7.946293 11.971173 8.814872 29 C 6.575291 8.973356 8.565769 12.989022 9.583416 30 C 5.852852 8.173774 7.947286 12.763692 9.096322 31 C 4.503859 6.807990 6.584597 11.500519 7.753973 32 H 6.773951 7.998797 7.095079 8.946446 7.191461 33 H 5.693388 7.603785 7.196350 11.290273 8.066548 34 H 2.520431 4.276872 3.260449 7.141408 3.854668 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737760 2.724222 4.589513 2.159782 38 H 6.862662 5.071586 4.650640 2.671213 3.405930 39 H 6.184769 5.878036 4.636286 2.673148 3.405366 40 H 3.773059 4.023579 2.683425 4.600162 2.149239 41 H 4.929687 7.190508 6.351823 9.893572 7.003712 42 H 7.640946 10.040317 9.644300 14.015378 10.657399 43 H 6.484589 8.710025 8.627452 13.633682 9.850300 44 H 3.350851 5.077139 4.945560 9.820736 6.065272 45 H 2.564655 3.917613 3.498756 8.054226 4.423646 46 H 2.756094 4.794460 4.178834 8.560477 5.074230 47 H 2.696593 4.495740 4.397928 9.428040 5.583082 48 H 3.437422 5.712138 5.401734 10.235151 6.524635 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042886 9.093787 9.061962 7.971374 6.754740 27 C 8.751020 9.672302 9.444918 8.241375 7.146410 28 C 10.132821 11.058619 10.814648 9.593390 8.518189 29 C 10.859753 11.884547 11.769896 10.607432 9.452324 30 C 10.304328 11.425936 11.472133 10.405705 9.165789 31 C 8.940042 10.082326 10.183057 9.164763 7.896100 32 H 7.982279 8.432860 8.146353 7.365799 6.854331 33 H 9.077822 10.047909 10.109730 9.213198 8.150540 34 H 5.174311 6.057489 5.889049 4.773849 3.597149 35 H 6.796319 8.068480 8.396099 7.547154 6.170821 36 H 2.925990 4.245394 5.259718 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343119 9.149832 8.788603 7.530022 6.536125 42 H 11.939413 12.954793 12.814476 11.632917 10.497728 43 H 11.007509 12.181125 12.313532 11.296720 10.024927 44 H 7.008691 8.169675 8.492707 7.736817 6.502473 45 H 5.355992 6.449640 6.740569 6.029484 4.845860 46 H 6.431649 7.416998 7.286519 6.129580 4.898062 47 H 6.784143 7.936639 8.077173 7.109198 5.797252 48 H 7.829240 8.930216 8.921002 7.809505 6.527309 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554553 5.485330 6.280377 7.059686 7.113798 33 H 3.026871 3.487282 3.855193 3.856291 3.435115 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287990 8.332388 9.610019 10.006609 9.160407 37 H 8.325705 9.172162 10.535241 11.145486 10.466492 38 H 10.066364 10.689627 12.075823 12.870019 12.364822 39 H 8.212264 8.300870 9.605846 10.714770 10.652810 40 H 5.947442 6.223859 7.576561 8.563072 8.369581 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975057 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350328 3.701523 4.811679 5.527910 5.299262 47 H 4.010483 4.736435 5.665498 5.999402 5.443905 48 H 2.669620 3.181069 3.946568 4.291782 3.922660 31 32 33 34 35 31 C 0.000000 32 H 6.409405 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436318 4.886852 4.869235 0.000000 35 H 2.792341 7.124762 4.744674 3.536191 0.000000 36 H 7.799149 8.818171 8.532596 5.316174 5.198978 37 H 9.084508 8.445249 9.244996 5.701568 6.801165 38 H 11.008111 9.197405 10.888861 7.080182 8.937886 39 H 9.483514 7.405353 9.496182 5.052359 8.091737 40 H 7.155485 6.468803 7.561494 2.809119 5.629090 41 H 3.371487 5.128947 4.060089 3.180576 4.515075 42 H 3.388359 7.822342 4.617688 6.935595 6.025901 43 H 2.133850 7.911385 3.967268 6.558013 4.529554 44 H 2.788527 5.163078 2.713089 3.618787 2.592109 45 H 4.095022 4.590952 3.806559 2.511062 3.091580 46 H 4.293511 7.293233 6.157300 2.655529 3.062373 47 H 4.447101 8.529564 6.765449 3.931330 2.517695 48 H 3.119444 7.773447 5.643890 3.749562 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309664 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289444 4.958238 4.298490 0.000000 40 H 4.747394 4.295794 4.958643 2.481678 0.000000 41 H 8.267228 8.877214 10.190174 7.484692 5.566188 42 H 11.068920 12.228620 13.944410 11.701700 9.589313 43 H 9.644337 11.083462 13.086458 11.598477 9.273442 44 H 5.964857 7.004229 8.971390 8.267062 6.075255 45 H 4.824992 5.460575 7.270233 6.604298 4.538366 46 H 5.807141 6.867419 8.445323 6.357568 4.010955 47 H 5.388805 6.974144 8.871875 7.525305 5.128684 48 H 6.710655 8.108240 9.922744 8.075993 5.683243 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947208 4.492621 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530340 6.492399 6.135802 4.755698 4.369865 47 H 4.901910 6.921630 6.028564 4.926376 4.844847 48 H 3.519747 5.195814 4.634685 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923383894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000008 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2612 501. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000021 -0.000004280 -0.000002118 2 9 -0.000001164 -0.000001822 -0.000000532 3 9 0.000001940 0.000004338 0.000001530 4 8 0.000000716 0.000001257 0.000000411 5 7 -0.000002841 0.000001131 0.000001335 6 7 -0.000002938 0.000001965 0.000001917 7 7 -0.000004173 0.000003158 0.000002785 8 7 0.000000783 -0.000001359 -0.000000882 9 7 0.000001196 0.000001524 0.000000374 10 6 -0.000003679 0.000003172 0.000002801 11 6 -0.000003443 0.000001851 0.000001984 12 6 -0.000002001 -0.000000421 0.000000427 13 6 0.000000006 0.000000077 0.000000045 14 6 0.000000906 -0.000001561 -0.000001020 15 6 0.000002870 -0.000001165 -0.000001457 16 6 0.000000528 -0.000002171 -0.000001262 17 6 0.000000034 -0.000003827 -0.000001918 18 6 0.000000438 -0.000002272 -0.000001233 19 6 0.000001041 0.000000911 0.000000089 20 6 0.000000586 -0.000001431 -0.000000916 21 6 -0.000000146 -0.000002243 -0.000001068 22 6 0.000000040 -0.000001479 -0.000000749 23 6 0.000000902 0.000000097 -0.000000233 24 6 0.000001598 0.000000913 -0.000000027 25 6 0.000001470 0.000000143 -0.000000357 26 6 0.000000220 0.000000648 0.000000256 27 6 0.000001045 0.000002235 0.000000762 28 6 0.000001198 0.000002794 0.000001021 29 6 0.000000578 0.000001867 0.000000733 30 6 -0.000000207 0.000000280 0.000000196 31 6 -0.000000393 -0.000000273 -0.000000009 32 1 -0.000004017 0.000004177 0.000003328 33 1 -0.000003452 0.000001292 0.000001760 34 1 0.000000687 0.000000860 0.000000192 35 1 0.000000309 -0.000002448 -0.000001320 36 1 -0.000000272 -0.000004847 -0.000002307 37 1 -0.000000891 -0.000003433 -0.000001410 38 1 -0.000000573 -0.000002081 -0.000000854 39 1 0.000002310 0.000002126 0.000000329 40 1 0.000002029 0.000000745 -0.000000266 41 1 0.000001503 0.000003024 0.000001022 42 1 0.000000737 0.000002355 0.000000938 43 1 -0.000000711 -0.000000518 -0.000000029 44 1 -0.000002588 -0.000001255 0.000000170 45 1 -0.000002174 -0.000000856 0.000000264 46 1 0.000003408 -0.000000195 -0.000001170 47 1 0.000003466 -0.000002249 -0.000002191 48 1 0.000003098 -0.000000755 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004847 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000017 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 49 DE= 2.36D-11 DEPred=-2.21D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00280 0.00329 0.00401 0.00701 Eigenvalues --- 0.01001 0.01076 0.01241 0.01306 0.01642 Eigenvalues --- 0.01682 0.01813 0.01922 0.02100 0.02108 Eigenvalues --- 0.02153 0.02161 0.02191 0.02199 0.02202 Eigenvalues --- 0.02211 0.02218 0.02225 0.02232 0.02241 Eigenvalues --- 0.02250 0.02266 0.02270 0.02295 0.02447 Eigenvalues --- 0.02487 0.02554 0.03024 0.03562 0.04571 Eigenvalues --- 0.04859 0.04997 0.05403 0.05567 0.05671 Eigenvalues --- 0.05698 0.05919 0.06550 0.06853 0.07151 Eigenvalues --- 0.07698 0.08271 0.08558 0.09526 0.12696 Eigenvalues --- 0.15251 0.15549 0.15906 0.15964 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16011 0.16035 0.16174 0.16818 0.17331 Eigenvalues --- 0.18945 0.19687 0.21312 0.22017 0.22131 Eigenvalues --- 0.22809 0.22949 0.23425 0.23618 0.24192 Eigenvalues --- 0.24603 0.24806 0.24890 0.24973 0.25000 Eigenvalues --- 0.25225 0.25365 0.25966 0.26425 0.27136 Eigenvalues --- 0.28625 0.29243 0.29587 0.30517 0.31696 Eigenvalues --- 0.33200 0.33283 0.34478 0.34564 0.34626 Eigenvalues --- 0.34686 0.34752 0.34989 0.35383 0.35489 Eigenvalues --- 0.35512 0.35535 0.35548 0.35595 0.35667 Eigenvalues --- 0.35709 0.35895 0.36210 0.36367 0.37295 Eigenvalues --- 0.38515 0.39139 0.40242 0.42517 0.42580 Eigenvalues --- 0.43168 0.43604 0.45807 0.46104 0.46642 Eigenvalues --- 0.46928 0.47054 0.47355 0.47627 0.47947 Eigenvalues --- 0.48092 0.49148 0.49895 0.50721 0.52618 Eigenvalues --- 0.52999 0.53942 0.54345 0.56426 0.60153 Eigenvalues --- 0.64804 0.67989 1.29711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.08214395D-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= 1.57297031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 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-0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01023 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.996486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963150 7.935213 6.652522 2 9 0 -2.032127 10.792563 2.892824 3 9 0 2.331543 9.568316 -0.072458 4 8 0 1.107691 8.410898 4.417657 5 7 0 1.139584 11.153877 5.063904 6 7 0 2.169583 10.877943 5.888364 7 7 0 2.735960 12.511884 4.433111 8 7 0 -0.479087 7.355679 6.488459 9 7 0 3.707037 4.240116 12.055724 10 6 0 3.099814 11.716761 5.474167 11 6 0 1.497532 12.123487 4.200601 12 6 0 -0.086626 10.387390 5.130823 13 6 0 -0.046793 9.169963 4.171861 14 6 0 -1.327752 8.298839 4.358224 15 6 0 -1.293934 7.069423 3.440522 16 6 0 -1.458088 7.853053 5.791285 17 6 0 -2.195117 7.250840 8.028192 18 6 0 -0.874512 7.014114 7.766944 19 6 0 2.935979 4.712606 11.333147 20 6 0 0.108777 6.431311 8.698234 21 6 0 -0.140762 6.387454 10.075643 22 6 0 0.780826 5.822380 10.942784 23 6 0 1.975712 5.298421 10.436272 24 6 0 2.241130 5.346065 9.063883 25 6 0 1.310384 5.910203 8.204073 26 6 0 0.049448 9.668486 2.734892 27 6 0 1.164461 9.370401 1.952913 28 6 0 1.249249 9.868027 0.661425 29 6 0 0.262433 10.663476 0.101313 30 6 0 -0.854617 10.967647 0.872851 31 6 0 -0.938852 10.468360 2.161505 32 1 0 4.072590 11.761412 5.942231 33 1 0 0.829863 12.506556 3.440790 34 1 0 1.008742 8.009122 5.298373 35 1 0 -2.196726 8.914555 4.111019 36 1 0 -2.751912 7.043208 8.929649 37 1 0 -1.053391 6.814312 10.477935 38 1 0 0.587636 5.791401 12.009060 39 1 0 3.170224 4.940095 8.680017 40 1 0 1.505403 5.945533 7.138528 41 1 0 1.961442 8.760589 2.358353 42 1 0 0.373067 11.032133 -0.911280 43 1 0 -1.659548 11.585380 0.492321 44 1 0 -0.930285 11.037345 4.891353 45 1 0 -0.179720 10.045057 6.163223 46 1 0 -0.401012 6.477157 3.649896 47 1 0 -2.177290 6.448379 3.604675 48 1 0 -1.274171 7.375576 2.392158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813167 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668259 4.225624 4.795681 0.000000 5 N 5.451232 3.860555 5.506086 2.818260 0.000000 6 N 5.965613 5.160902 6.105142 3.062174 1.347877 7 N 7.638818 5.297471 5.397063 4.412435 2.188721 8 N 2.556041 5.210824 7.472685 2.814173 4.367580 9 N 9.345573 12.642440 13.318202 9.082515 10.162552 10 C 7.242110 5.818444 5.997592 4.001688 2.080302 11 C 6.591755 3.992509 5.048119 3.739306 1.346685 12 C 4.074693 2.992954 5.795909 2.416924 1.447609 13 C 4.022862 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976945 5.884977 2.438744 3.838876 15 C 3.721937 3.834928 5.632902 2.919272 5.023957 16 C 1.735999 4.167891 7.189360 2.963320 4.262912 17 C 1.717763 6.240382 9.564616 5.028940 5.927979 18 C 2.540230 6.274854 8.846409 4.134956 5.338600 19 C 8.191042 11.527662 12.410926 8.052577 9.166265 20 C 3.985398 7.570124 9.576353 4.820782 6.047607 21 C 4.698850 8.635689 10.918522 6.137244 7.033890 22 C 6.073531 9.870019 11.737645 7.027414 7.944483 23 C 6.757352 10.156376 11.348657 6.831157 7.990483 24 C 6.293081 9.273997 10.065202 5.680255 7.137500 25 C 4.977054 7.951049 9.106345 4.542192 6.114406 26 C 5.237156 2.370959 3.619282 2.352255 2.969693 27 C 6.417418 3.622727 2.345928 2.645530 3.586038 28 C 7.574517 4.074474 1.341556 4.031444 4.587729 29 C 7.795264 3.615827 2.347506 4.941598 5.063319 30 C 6.859020 2.344670 3.606016 4.790957 4.645045 31 C 5.539300 1.354691 4.061545 3.675828 3.635072 32 H 8.040270 6.892395 6.634560 4.726616 3.121391 33 H 6.752729 3.380684 4.819876 4.219701 2.135455 34 H 4.197035 4.772955 5.746888 0.973076 3.156197 35 H 2.829444 2.244550 6.199524 3.356615 4.129590 36 H 2.454711 7.142759 10.642162 6.093044 6.854585 37 H 4.420111 8.620807 11.417228 6.629203 7.276860 38 H 6.774697 10.722898 12.777691 8.047461 8.791814 39 H 7.120375 9.736911 9.936279 5.870965 7.470667 40 H 4.915587 7.350770 8.112051 3.693147 5.618250 41 H 6.585798 4.512556 2.588095 2.256526 3.704495 42 H 8.827930 4.507056 2.584959 5.983988 6.025379 43 H 7.278130 2.555346 4.507364 5.757015 5.377798 44 H 4.105786 2.295232 6.118577 3.357970 2.080315 45 H 3.526803 3.832190 6.739246 2.715678 2.044149 46 H 4.207879 4.675086 5.556801 2.570018 5.122945 47 H 3.481037 4.404513 6.601885 3.911971 5.939083 48 H 4.616984 3.535671 4.887087 3.293600 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447685 6.414626 0.000000 9 N 9.190258 11.290233 7.630518 0.000000 10 C 1.319282 1.359562 5.732046 9.979270 0.000000 11 C 2.202630 1.318566 5.645645 11.346030 2.086793 12 C 2.430019 3.601009 3.344917 10.006753 3.469656 13 C 3.282667 4.356650 2.974076 10.027459 4.252449 14 C 4.607001 5.853982 2.479452 10.053548 5.703583 15 C 5.700237 6.844388 3.167939 10.355501 6.711072 16 C 4.724339 6.413998 1.300721 8.886790 5.983584 17 C 6.065092 8.057215 2.307928 7.753767 7.382669 18 C 5.265430 7.373969 1.381142 6.861435 6.570159 19 C 8.261017 10.415336 6.489955 1.157538 9.133054 20 C 5.649320 7.878244 2.466404 5.387165 6.875819 21 C 6.560144 8.810354 3.730927 4.830874 7.750899 22 C 7.282481 9.536658 4.876413 3.507835 8.368226 23 C 7.200841 9.415411 5.083658 2.596174 8.190310 24 C 6.378927 8.546219 4.250992 3.510431 7.362687 25 C 5.547898 7.735283 2.869659 4.834082 6.661123 26 C 3.987749 4.264528 4.440460 11.389604 4.582989 27 C 4.332520 4.299988 5.227956 11.612549 4.652980 28 C 5.402577 4.840031 6.576728 12.943884 5.477672 29 C 6.096982 5.319720 7.230975 14.001171 6.166661 30 C 5.857406 5.286999 6.687480 13.824797 6.113167 31 C 4.870278 4.779166 5.350018 12.580575 5.370573 32 H 2.098774 2.151100 6.358192 9.699397 1.080449 33 H 3.230766 2.148938 6.126432 12.281256 3.148186 34 H 3.150520 4.899676 2.014181 8.194388 4.260291 35 H 5.106711 6.113584 3.321536 10.946375 6.145231 36 H 6.940873 8.957791 3.350043 7.703746 8.247737 37 H 6.925663 9.130246 4.066795 5.637160 8.143759 38 H 8.114085 10.352545 5.836258 3.484154 9.172010 39 H 6.637217 8.692341 4.894430 3.489060 7.497042 40 H 5.131541 7.207670 2.519782 5.651058 6.214444 41 H 4.121589 4.356227 4.998772 10.840701 4.443326 42 H 7.034658 6.027888 8.306540 15.012996 6.976948 43 H 6.654322 5.975678 7.432196 14.712764 6.891124 44 H 3.260157 3.978141 4.038439 10.910330 4.128314 45 H 2.507682 4.192816 2.725464 9.139245 3.744961 46 H 5.566473 6.846309 2.972430 9.619686 6.560275 47 H 6.612985 7.848083 3.467462 10.531949 7.687566 48 H 6.029053 6.828492 4.172797 11.314948 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333027 1.550266 0.000000 14 C 4.757626 2.549381 1.560270 0.000000 15 C 5.823535 3.914539 2.549997 1.534531 0.000000 16 C 5.431626 2.956346 2.519630 1.506444 2.483366 17 C 7.213099 4.762187 4.813483 3.913986 4.678863 18 C 6.667165 4.353032 4.272871 3.670874 4.347056 19 C 10.385735 8.933540 8.947009 8.926926 9.259605 20 C 7.386353 5.330588 5.292681 4.938316 5.478898 21 C 8.372705 6.360319 6.527314 6.144202 6.769026 22 C 9.256060 7.441148 7.598465 7.344071 7.883127 23 C 9.257093 7.635354 7.636898 7.540428 7.922598 24 C 8.374837 6.804584 6.617300 6.602955 6.862130 25 C 7.393762 5.607291 5.359730 5.239838 5.551368 26 C 3.205040 2.505160 1.524030 2.531367 3.009604 27 C 3.569666 3.563509 2.535950 3.625588 3.681194 28 C 4.204107 4.693593 3.806596 4.771751 4.692903 29 C 4.523414 5.049162 4.346903 5.122645 5.146825 30 C 4.235858 4.365414 3.842878 4.415226 4.688505 31 C 3.582363 3.090258 2.554042 3.111854 3.648936 32 H 3.129744 4.454817 5.178719 6.607736 7.554660 33 H 1.081590 2.861299 3.526449 4.816832 5.837202 34 H 4.286260 2.623750 1.931512 2.535157 3.104346 35 H 4.894161 2.767989 2.165905 1.093312 2.160812 36 H 8.138237 5.719999 5.871738 4.950027 5.679516 37 H 8.608105 6.503316 6.806533 6.303170 7.046142 38 H 10.094318 8.299873 8.557971 8.275944 8.865297 39 H 8.629264 7.271649 6.968820 7.084550 7.205210 40 H 6.840949 5.127917 4.648373 4.614640 4.772281 41 H 3.862405 3.811516 2.736678 3.877047 3.824736 42 H 5.346663 6.093769 5.429759 6.175059 6.117201 43 H 4.899802 5.042318 4.687668 5.084943 5.405500 44 H 2.747933 1.091580 2.187542 2.818088 4.240466 45 H 3.314352 1.091654 2.179216 2.761390 4.184372 46 H 5.982373 4.193079 2.765705 2.163124 1.091755 47 H 6.787215 4.713365 3.502533 2.171118 1.092226 48 H 5.787527 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538871 4.937723 3.764526 2.456348 2.420410 25 C 4.154594 3.757230 2.486658 3.723963 1.399860 26 C 3.861347 6.237156 5.763761 10.335511 6.785593 27 C 4.890113 7.258672 6.596397 10.621775 7.433174 28 C 6.140460 8.542984 7.946293 11.971176 8.814873 29 C 6.575291 8.973352 8.565769 12.989026 9.583417 30 C 5.852851 8.173769 7.947285 12.763696 9.096323 31 C 4.503858 6.807985 6.584596 11.500523 7.753974 32 H 6.773953 7.998790 7.095085 8.946480 7.191477 33 H 5.693385 7.603770 7.196349 11.290291 8.066554 34 H 2.520430 4.276870 3.260449 7.141411 3.854669 35 H 2.120298 4.255843 4.327322 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737761 2.724223 4.589513 2.159782 38 H 6.862662 5.071586 4.650640 2.671212 3.405930 39 H 6.184769 5.878036 4.636286 2.673148 3.405366 40 H 3.773059 4.023578 2.683424 4.600162 2.149239 41 H 4.929688 7.190508 6.351824 9.893575 7.003713 42 H 7.640945 10.040314 9.644299 14.015382 10.657400 43 H 6.484587 8.710019 8.627451 13.633686 9.850300 44 H 3.350846 5.077123 4.945556 9.820745 6.065274 45 H 2.564653 3.917600 3.498754 8.054237 4.423649 46 H 2.756093 4.794463 4.178829 8.560461 5.074220 47 H 2.696594 4.495749 4.397928 9.428027 5.583076 48 H 3.437422 5.712143 5.401732 10.235138 6.524628 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042884 9.093786 9.061966 7.971381 6.754746 27 C 8.751018 9.672301 9.444921 8.241382 7.146416 28 C 10.132818 11.058618 10.814651 9.593396 8.518195 29 C 10.859751 11.884547 11.769899 10.607438 9.452329 30 C 10.304326 11.425936 11.472136 10.405711 9.165795 31 C 8.940040 10.082325 10.183060 9.164769 7.896106 32 H 7.982284 8.432872 8.146382 7.365842 6.854367 33 H 9.077819 10.047912 10.109746 9.213223 8.150561 34 H 5.174309 6.057488 5.889052 4.773857 3.597157 35 H 6.796320 8.068481 8.396100 7.547154 6.170822 36 H 2.925990 4.245395 5.259718 5.275299 4.279300 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343117 9.149830 8.788606 7.530029 6.536133 42 H 11.939411 12.954792 12.814479 11.632923 10.497733 43 H 11.007507 12.181124 12.313535 11.296726 10.024932 44 H 7.008687 8.169675 8.492715 7.736830 6.502484 45 H 5.355988 6.449640 6.740578 6.029500 4.845875 46 H 6.431641 7.416987 7.286504 6.129562 4.898045 47 H 6.784142 7.936635 8.077162 7.109182 5.797238 48 H 7.829236 8.930209 8.920991 7.809492 6.527297 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554550 5.485326 6.280372 7.059680 7.113793 33 H 3.026876 3.487291 3.855203 3.856298 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739970 4.020297 4.968253 5.018359 4.062287 36 H 7.287985 8.332386 9.610016 10.006605 9.160401 37 H 8.325700 9.172156 10.535235 11.145481 10.466487 38 H 10.066362 10.689624 12.075820 12.870016 12.364820 39 H 8.212274 8.300881 9.605856 10.714780 10.652820 40 H 5.947453 6.223870 7.576571 8.563081 8.369589 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950438 4.019819 45 H 3.456556 4.470871 5.687097 6.109394 5.412457 46 H 3.350333 3.701529 4.811685 5.527917 5.299267 47 H 4.010483 4.736436 5.665499 5.999403 5.443905 48 H 2.669621 3.181068 3.946568 4.291784 3.922664 31 32 33 34 35 31 C 0.000000 32 H 6.409401 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436318 4.886859 4.869243 0.000000 35 H 2.792339 7.124763 4.744673 3.536190 0.000000 36 H 7.799143 8.818160 8.532577 5.316171 5.198978 37 H 9.084503 8.445240 9.244983 5.701563 6.801166 38 H 11.008108 9.197410 10.888859 7.080179 8.937887 39 H 9.483523 7.405410 9.496217 5.052370 8.091738 40 H 7.155494 6.468850 7.561524 2.809135 5.629090 41 H 3.371488 5.128944 4.060099 3.180576 4.515074 42 H 3.388359 7.822335 4.617694 6.935595 6.025898 43 H 2.133850 7.911379 3.967267 6.558013 4.529552 44 H 2.788528 5.163078 2.713086 3.618788 2.592109 45 H 4.095023 4.590953 3.806557 2.511064 3.091584 46 H 4.293516 7.293234 6.157308 2.655523 3.062374 47 H 4.447101 8.529565 6.765452 3.931327 2.517694 48 H 3.119447 7.773444 5.643895 3.749555 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309666 0.000000 38 H 4.711940 2.466507 0.000000 39 H 6.289443 4.958237 4.298490 0.000000 40 H 4.747393 4.295793 4.958643 2.481678 0.000000 41 H 8.267227 8.877208 10.190171 7.484703 5.566200 42 H 11.068916 12.228614 13.944408 11.701709 9.589322 43 H 9.644330 11.083457 13.086456 11.598486 9.273449 44 H 5.964838 7.004218 8.971386 8.267080 6.075271 45 H 4.824975 5.460564 7.270230 6.604318 4.538387 46 H 5.807146 6.867415 8.445314 6.357547 4.010934 47 H 5.388818 6.974149 8.871873 7.525285 5.128664 48 H 6.710661 8.108239 9.922739 8.075976 5.683228 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492622 0.000000 45 H 4.550986 7.164390 6.059837 1.779224 0.000000 46 H 3.530345 6.492406 6.135808 4.755698 4.369863 47 H 4.901911 6.921631 6.028564 4.926375 4.844847 48 H 3.519744 5.195817 4.634690 4.446660 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367028 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922343104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000010 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1314 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 -0.000004313 -0.000002090 2 9 -0.000001168 -0.000001808 -0.000000524 3 9 0.000001942 0.000004321 0.000001526 4 8 0.000000735 0.000001271 0.000000402 5 7 -0.000002853 0.000001012 0.000001529 6 7 -0.000003048 0.000002071 0.000001879 7 7 -0.000003915 0.000003153 0.000002817 8 7 0.000000790 -0.000001200 -0.000000904 9 7 0.000001208 0.000001560 0.000000380 10 6 -0.000003744 0.000003189 0.000002717 11 6 -0.000003472 0.000001759 0.000001992 12 6 -0.000001933 -0.000000305 0.000000450 13 6 -0.000000025 0.000000007 -0.000000004 14 6 0.000000896 -0.000001497 -0.000001044 15 6 0.000002838 -0.000001161 -0.000001461 16 6 0.000000650 -0.000002268 -0.000001245 17 6 -0.000000050 -0.000003939 -0.000001921 18 6 0.000000426 -0.000002210 -0.000001281 19 6 0.000000917 0.000000954 -0.000000029 20 6 0.000000560 -0.000001438 -0.000000893 21 6 -0.000000163 -0.000002281 -0.000000951 22 6 0.000000086 -0.000001545 -0.000000774 23 6 0.000000974 0.000000070 -0.000000183 24 6 0.000001644 0.000000932 0.000000099 25 6 0.000001536 0.000000135 -0.000000409 26 6 0.000000235 0.000000657 0.000000254 27 6 0.000001001 0.000002224 0.000000796 28 6 0.000001203 0.000002810 0.000000979 29 6 0.000000581 0.000001862 0.000000752 30 6 -0.000000212 0.000000291 0.000000219 31 6 -0.000000361 -0.000000284 -0.000000047 32 1 -0.000004052 0.000004167 0.000003304 33 1 -0.000003506 0.000001332 0.000001684 34 1 0.000000696 0.000000842 0.000000208 35 1 0.000000321 -0.000002444 -0.000001308 36 1 -0.000000284 -0.000004866 -0.000002312 37 1 -0.000000915 -0.000003468 -0.000001425 38 1 -0.000000604 -0.000002100 -0.000000883 39 1 0.000002310 0.000002182 0.000000316 40 1 0.000002045 0.000000782 -0.000000277 41 1 0.000001500 0.000003005 0.000001016 42 1 0.000000738 0.000002361 0.000000930 43 1 -0.000000706 -0.000000504 -0.000000028 44 1 -0.000002606 -0.000001263 0.000000194 45 1 -0.000002170 -0.000000862 0.000000240 46 1 0.000003418 -0.000000196 -0.000001162 47 1 0.000003477 -0.000002247 -0.000002191 48 1 0.000003089 -0.000000750 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004866 RMS 0.000001838 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 0.000000079 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 50 DE= -1.27D-11 DEPred=-2.00D-12 R= 6.38D+00 Trust test= 6.38D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00106 0.00277 0.00300 0.00379 0.00694 Eigenvalues --- 0.00990 0.01128 0.01231 0.01352 0.01638 Eigenvalues --- 0.01688 0.01814 0.01924 0.02100 0.02105 Eigenvalues --- 0.02153 0.02160 0.02191 0.02200 0.02205 Eigenvalues --- 0.02210 0.02221 0.02226 0.02231 0.02237 Eigenvalues --- 0.02249 0.02267 0.02272 0.02295 0.02446 Eigenvalues --- 0.02487 0.02568 0.03023 0.03573 0.04527 Eigenvalues --- 0.04846 0.04988 0.05440 0.05567 0.05670 Eigenvalues --- 0.05724 0.05935 0.06553 0.06931 0.07293 Eigenvalues --- 0.07874 0.08268 0.08679 0.09607 0.12749 Eigenvalues --- 0.15302 0.15506 0.15942 0.15961 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16024 0.16033 0.16198 0.16823 0.17221 Eigenvalues --- 0.18934 0.20116 0.21335 0.22020 0.22126 Eigenvalues --- 0.22730 0.22971 0.23465 0.23687 0.24256 Eigenvalues --- 0.24612 0.24831 0.24905 0.24976 0.25005 Eigenvalues --- 0.25226 0.25481 0.25984 0.26675 0.27133 Eigenvalues --- 0.28986 0.29258 0.29647 0.30572 0.31830 Eigenvalues --- 0.33258 0.33584 0.34387 0.34569 0.34610 Eigenvalues --- 0.34674 0.34725 0.35011 0.35397 0.35490 Eigenvalues --- 0.35514 0.35544 0.35549 0.35600 0.35673 Eigenvalues --- 0.35715 0.35928 0.36248 0.36355 0.37400 Eigenvalues --- 0.38561 0.39094 0.40273 0.42530 0.42548 Eigenvalues --- 0.43198 0.43777 0.45808 0.46078 0.46637 Eigenvalues --- 0.46937 0.47102 0.47355 0.47693 0.48023 Eigenvalues --- 0.48102 0.49575 0.50115 0.50818 0.52629 Eigenvalues --- 0.53032 0.54026 0.54393 0.56560 0.60182 Eigenvalues --- 0.64817 0.68392 1.29825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.53990324D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13609 0.86391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 0.00000 -0.00000 0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 -0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 -0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 0.00000 2.26011 A6 1.78914 0.00000 -0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 -0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 0.00000 -0.00000 0.00000 -0.00000 1.85667 A18 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 -0.00000 0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 0.00000 1.93102 A23 1.86515 0.00000 -0.00000 0.00000 -0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 -0.00000 0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 0.00000 1.89791 A38 1.89467 0.00000 -0.00000 0.00000 -0.00000 1.89467 A39 1.98747 0.00000 -0.00000 0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20443 A48 2.11154 0.00000 -0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 -0.00000 0.00000 -0.00000 2.08741 A55 2.10433 -0.00000 -0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 -0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 -0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 0.00000 -0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 -0.00000 0.00000 0.00000 2.08838 A61 2.09128 0.00000 0.00000 -0.00000 0.00000 2.09128 A62 2.10352 -0.00000 -0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 0.00000 2.10434 A64 2.08217 0.00000 0.00000 -0.00000 0.00000 2.08217 A65 2.09666 0.00000 -0.00000 0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 -0.00000 0.00000 2.12995 A68 2.04739 -0.00000 -0.00000 0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 -0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 -0.00000 0.00000 -0.00000 2.10142 A72 2.06992 0.00000 -0.00000 0.00000 -0.00000 2.06992 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D115 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 0.00000 3.13042 D122 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 0.00000 0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.127305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963157 7.935194 6.652516 2 9 0 -2.032125 10.792570 2.892829 3 9 0 2.331537 9.568312 -0.072461 4 8 0 1.107688 8.410893 4.417654 5 7 0 1.139590 11.153871 5.063906 6 7 0 2.169588 10.877932 5.888367 7 7 0 2.735974 12.511869 4.433112 8 7 0 -0.479088 7.355684 6.488459 9 7 0 3.707045 4.240140 12.055729 10 6 0 3.099823 11.716746 5.474170 11 6 0 1.497543 12.123478 4.200602 12 6 0 -0.086623 10.387388 5.130824 13 6 0 -0.046795 9.169962 4.171861 14 6 0 -1.327756 8.298842 4.358225 15 6 0 -1.293945 7.069429 3.440519 16 6 0 -1.458091 7.853052 5.791284 17 6 0 -2.195123 7.250822 8.028186 18 6 0 -0.874515 7.014109 7.766942 19 6 0 2.935985 4.712625 11.333151 20 6 0 0.108776 6.431312 8.698234 21 6 0 -0.140769 6.387444 10.075640 22 6 0 0.780822 5.822376 10.942784 23 6 0 1.975716 5.298434 10.436274 24 6 0 2.241140 5.346088 9.063886 25 6 0 1.310392 5.910220 8.204076 26 6 0 0.049447 9.668487 2.734892 27 6 0 1.164457 9.370399 1.952912 28 6 0 1.249245 9.868025 0.661424 29 6 0 0.262431 10.663478 0.101314 30 6 0 -0.854617 10.967652 0.872854 31 6 0 -0.938851 10.468364 2.161507 32 1 0 4.072599 11.761392 5.942234 33 1 0 0.829878 12.506549 3.440790 34 1 0 1.008740 8.009119 5.298372 35 1 0 -2.196728 8.914562 4.111023 36 1 0 -2.751920 7.043181 8.929640 37 1 0 -1.053404 6.814290 10.477930 38 1 0 0.587626 5.791390 12.009059 39 1 0 3.170240 4.940130 8.680023 40 1 0 1.505416 5.945558 7.138531 41 1 0 1.961436 8.760583 2.358349 42 1 0 0.373065 11.032137 -0.911278 43 1 0 -1.659546 11.585389 0.492325 44 1 0 -0.930279 11.037347 4.891355 45 1 0 -0.179718 10.045055 6.163224 46 1 0 -0.401023 6.477160 3.649887 47 1 0 -2.177301 6.448386 3.604673 48 1 0 -1.274185 7.375584 2.392156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813176 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668262 4.225624 4.795681 0.000000 5 N 5.451247 3.860556 5.506087 2.818259 0.000000 6 N 5.965626 5.160903 6.105146 3.062174 1.347877 7 N 7.638834 5.297473 5.397062 4.412432 2.188721 8 N 2.556041 5.210823 7.472684 2.814171 4.367573 9 N 9.345573 12.642435 13.318199 9.082512 10.162534 10 C 7.242124 5.818446 5.997594 4.001686 2.080302 11 C 6.591771 3.992511 5.048117 3.739303 1.346685 12 C 4.074708 2.992954 5.795909 2.416924 1.447609 13 C 4.022868 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838876 15 C 3.721927 3.834926 5.632900 2.919274 5.023957 16 C 1.735999 4.167892 7.189360 2.963320 4.262914 17 C 1.717763 6.240388 9.564616 5.028943 5.927990 18 C 2.540231 6.274856 8.846409 4.134956 5.338600 19 C 8.191042 11.527657 12.410924 8.052574 9.166248 20 C 3.985398 7.570123 9.576352 4.820780 6.047601 21 C 4.698849 8.635690 10.918524 6.137247 7.033891 22 C 6.073531 9.870019 11.737647 7.027416 7.944479 23 C 6.757352 10.156372 11.348656 6.831154 7.990469 24 C 6.293082 9.273991 10.065197 5.680248 7.137478 25 C 4.977055 7.951044 9.106340 4.542185 6.114385 26 C 5.237161 2.370959 3.619282 2.352255 2.969694 27 C 6.417421 3.622727 2.345928 2.645530 3.586039 28 C 7.574519 4.074474 1.341556 4.031444 4.587730 29 C 7.795268 3.615827 2.347506 4.941598 5.063320 30 C 6.859026 2.344670 3.606016 4.790957 4.645046 31 C 5.539307 1.354691 4.061545 3.675828 3.635073 32 H 8.040283 6.892397 6.634565 4.726614 3.121391 33 H 6.752746 3.380687 4.819870 4.219697 2.135455 34 H 4.197038 4.772954 5.746888 0.973076 3.156193 35 H 2.829445 2.244551 6.199525 3.356615 4.129590 36 H 2.454710 7.142767 10.642163 6.093047 6.854599 37 H 4.420111 8.620811 11.417233 6.629209 7.276871 38 H 6.774696 10.722898 12.777695 8.047464 8.791815 39 H 7.120376 9.736903 9.936270 5.870954 7.470637 40 H 4.915588 7.350762 8.112042 3.693133 5.618222 41 H 6.585799 4.512556 2.588095 2.256525 3.704496 42 H 8.827934 4.507056 2.584959 5.983988 6.025380 43 H 7.278136 2.555346 4.507364 5.757015 5.377799 44 H 4.105804 2.295231 6.118576 3.357970 2.080315 45 H 3.526819 3.832190 6.739247 2.715679 2.044149 46 H 4.207871 4.675083 5.556795 2.570019 5.122945 47 H 3.481022 4.404513 6.601884 3.911971 5.939083 48 H 4.616975 3.535667 4.887087 3.293604 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447677 6.414617 0.000000 9 N 9.190235 11.290206 7.630518 0.000000 10 C 1.319282 1.359562 5.732037 9.979242 0.000000 11 C 2.202630 1.318566 5.645638 11.346009 2.086793 12 C 2.430019 3.601009 3.344912 10.006742 3.469656 13 C 3.282667 4.356649 2.974074 10.027454 4.252448 14 C 4.607000 5.853981 2.479453 10.053550 5.703582 15 C 5.700238 6.844387 3.167945 10.355512 6.711072 16 C 4.724339 6.413999 1.300721 8.886790 5.983583 17 C 6.065101 8.057226 2.307928 7.753767 7.382678 18 C 5.265428 7.373968 1.381142 6.861435 6.570157 19 C 8.260995 10.415313 6.489955 1.157538 9.133028 20 C 5.649312 7.878235 2.466404 5.387165 6.875809 21 C 6.560144 8.810355 3.730927 4.830874 7.750898 22 C 7.282475 9.536653 4.876413 3.507835 8.368220 23 C 7.200823 9.415391 5.083658 2.596174 8.190289 24 C 6.378898 8.546188 4.250992 3.510431 7.362654 25 C 5.547872 7.735258 2.869659 4.834082 6.661095 26 C 3.987751 4.264528 4.440459 11.389599 4.582991 27 C 4.332523 4.299987 5.227955 11.612546 4.652982 28 C 5.402581 4.840031 6.576727 12.943881 5.477675 29 C 6.096985 5.319721 7.230974 14.001167 6.166664 30 C 5.857409 5.287001 6.687478 13.824792 6.113170 31 C 4.870280 4.779167 5.350016 12.580570 5.370575 32 H 2.098774 2.151100 6.358182 9.699365 1.080449 33 H 3.230766 2.148938 6.126426 12.281237 3.148186 34 H 3.150516 4.899669 2.014179 8.194384 4.260285 35 H 5.106710 6.113583 3.321535 10.946374 6.145230 36 H 6.940886 8.957806 3.350043 7.703746 8.247750 37 H 6.925674 9.130258 4.066796 5.637160 8.143770 38 H 8.114085 10.352546 5.836258 3.484154 9.172009 39 H 6.637179 8.692299 4.894430 3.489060 7.496997 40 H 5.131506 7.207635 2.519782 5.651058 6.214406 41 H 4.121592 4.356224 4.998771 10.840698 4.443327 42 H 7.034661 6.027890 8.306539 15.012992 6.976951 43 H 6.654324 5.975681 7.432194 14.712760 6.891127 44 H 3.260156 3.978141 4.038435 10.910319 4.128314 45 H 2.507681 4.192817 2.725457 9.139233 3.744961 46 H 5.566473 6.846305 2.972439 9.619701 6.560273 47 H 6.612985 7.848082 3.467469 10.531962 7.687566 48 H 6.029055 6.828491 4.172802 11.314960 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757625 2.549381 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956348 2.519631 1.506444 2.483366 17 C 7.213110 4.762198 4.813487 3.913986 4.678858 18 C 6.667165 4.353034 4.272872 3.670875 4.347059 19 C 10.385716 8.933530 8.947005 8.926928 9.259615 20 C 7.386346 5.330584 5.292679 4.938317 5.478904 21 C 8.372707 6.360322 6.527316 6.144202 6.769029 22 C 9.256056 7.441147 7.598465 7.344072 7.883132 23 C 9.257077 7.635346 7.636895 7.540429 7.922607 24 C 8.374812 6.804569 6.617293 6.602956 6.862142 25 C 7.393740 5.607277 5.359723 5.239839 5.551379 26 C 3.205038 2.505160 1.524030 2.531367 3.009603 27 C 3.569664 3.563509 2.535950 3.625588 3.681192 28 C 4.204105 4.693593 3.806596 4.771750 4.692901 29 C 4.523413 5.049162 4.346903 5.122645 5.146823 30 C 4.235859 4.365414 3.842878 4.415226 4.688503 31 C 3.582364 3.090258 2.554043 3.111854 3.648934 32 H 3.129744 4.454817 5.178719 6.607735 7.554660 33 H 1.081590 2.861299 3.526448 4.816831 5.837199 34 H 4.286254 2.623748 1.931511 2.535158 3.104350 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138252 5.720012 5.871743 4.950027 5.679510 37 H 8.608116 6.503326 6.806539 6.303171 7.046142 38 H 10.094319 8.299875 8.557974 8.275945 8.865301 39 H 8.629230 7.271629 6.968810 7.084550 7.205225 40 H 6.840920 5.127897 4.648362 4.614641 4.772295 41 H 3.862402 3.811517 2.736678 3.877046 3.824735 42 H 5.346663 6.093769 5.429759 6.175059 6.117198 43 H 4.899803 5.042318 4.687669 5.084944 5.405498 44 H 2.747934 1.091580 2.187542 2.818088 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982370 4.193079 2.765704 2.163124 1.091755 47 H 6.787214 4.713365 3.502533 2.171118 1.092226 48 H 5.787525 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937723 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486658 3.723963 1.399860 26 C 3.861347 6.237159 5.763762 10.335508 6.785592 27 C 4.890112 7.258674 6.596397 10.621772 7.433173 28 C 6.140460 8.542986 7.946293 11.971173 8.814872 29 C 6.575291 8.973355 8.565769 12.989022 9.583416 30 C 5.852852 8.173773 7.947286 12.763692 9.096322 31 C 4.503859 6.807989 6.584597 11.500519 7.753973 32 H 6.773953 7.998798 7.095082 8.946451 7.191465 33 H 5.693387 7.603782 7.196350 11.290275 8.066548 34 H 2.520431 4.276872 3.260449 7.141408 3.854668 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737760 2.724222 4.589512 2.159782 38 H 6.862662 5.071586 4.650640 2.671212 3.405930 39 H 6.184769 5.878036 4.636286 2.673148 3.405366 40 H 3.773059 4.023579 2.683425 4.600162 2.149239 41 H 4.929687 7.190509 6.351824 9.893572 7.003712 42 H 7.640946 10.040317 9.644299 14.015379 10.657399 43 H 6.484588 8.710024 8.627452 13.633682 9.850300 44 H 3.350850 5.077136 4.945559 9.820735 6.065271 45 H 2.564655 3.917612 3.498755 8.054226 4.423645 46 H 2.756094 4.794460 4.178833 8.560476 5.074229 47 H 2.696593 4.495741 4.397928 9.428039 5.583081 48 H 3.437422 5.712139 5.401734 10.235149 6.524634 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042886 9.093787 9.061963 7.971375 6.754740 27 C 8.751020 9.672303 9.444918 8.241376 7.146410 28 C 10.132821 11.058619 10.814649 9.593390 8.518190 29 C 10.859753 11.884547 11.769896 10.607433 9.452324 30 C 10.304328 11.425936 11.472133 10.405705 9.165790 31 C 8.940042 10.082326 10.183057 9.164763 7.896100 32 H 7.982282 8.432864 8.146358 7.365804 6.854336 33 H 9.077822 10.047910 10.109732 9.213201 8.150542 34 H 5.174311 6.057489 5.889049 4.773850 3.597150 35 H 6.796319 8.068480 8.396099 7.547154 6.170821 36 H 2.925990 4.245394 5.259718 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343119 9.149832 8.788604 7.530023 6.536126 42 H 11.939413 12.954793 12.814476 11.632917 10.497728 43 H 11.007509 12.181124 12.313532 11.296720 10.024927 44 H 7.008690 8.169674 8.492707 7.736817 6.502473 45 H 5.355991 6.449639 6.740569 6.029484 4.845860 46 H 6.431647 7.416997 7.286517 6.129578 4.898060 47 H 6.784143 7.936639 8.077172 7.109197 5.797251 48 H 7.829240 8.930215 8.921001 7.809504 6.527308 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554552 5.485328 6.280375 7.059684 7.113796 33 H 3.026874 3.487286 3.855198 3.856294 3.435116 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739970 4.020298 4.968254 5.018360 4.062288 36 H 7.287989 8.332388 9.610019 10.006608 9.160406 37 H 8.325705 9.172161 10.535240 11.145486 10.466491 38 H 10.066364 10.689627 12.075823 12.870019 12.364822 39 H 8.212264 8.300872 9.605847 10.714771 10.652811 40 H 5.947443 6.223860 7.576562 8.563072 8.369582 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950437 4.019818 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350329 3.701524 4.811680 5.527911 5.299263 47 H 4.010482 4.736435 5.665498 5.999402 5.443905 48 H 2.669620 3.181068 3.946567 4.291782 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409403 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436318 4.886854 4.869238 0.000000 35 H 2.792340 7.124762 4.744674 3.536191 0.000000 36 H 7.799148 8.818172 8.532593 5.316174 5.198978 37 H 9.084507 8.445251 9.244994 5.701568 6.801165 38 H 11.008110 9.197408 10.888860 7.080182 8.937886 39 H 9.483514 7.405359 9.496186 5.052360 8.091737 40 H 7.155486 6.468808 7.561498 2.809121 5.629090 41 H 3.371488 5.128946 4.060094 3.180576 4.515075 42 H 3.388359 7.822340 4.617691 6.935595 6.025900 43 H 2.133850 7.911382 3.967267 6.558013 4.529553 44 H 2.788527 5.163078 2.713088 3.618787 2.592109 45 H 4.095022 4.590952 3.806558 2.511062 3.091581 46 H 4.293512 7.293233 6.157302 2.655529 3.062373 47 H 4.447101 8.529564 6.765450 3.931330 2.517695 48 H 3.119444 7.773446 5.643892 3.749561 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309664 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289444 4.958237 4.298490 0.000000 40 H 4.747394 4.295794 4.958643 2.481678 0.000000 41 H 8.267228 8.877214 10.190175 7.484693 5.566189 42 H 11.068919 12.228619 13.944410 11.701701 9.589314 43 H 9.644336 11.083461 13.086457 11.598478 9.273442 44 H 5.964854 7.004227 8.971388 8.267062 6.075255 45 H 4.824990 5.460574 7.270232 6.604298 4.538367 46 H 5.807141 6.867418 8.445321 6.357566 4.010953 47 H 5.388807 6.974145 8.871874 7.525304 5.128683 48 H 6.710655 8.108240 9.922743 8.075991 5.683242 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947208 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530340 6.492400 6.135803 4.755698 4.369864 47 H 4.901910 6.921629 6.028563 4.926375 4.844847 48 H 3.519746 5.195814 4.634686 4.446659 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923272896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000008 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2382 2212. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000040 -0.000004230 -0.000002074 2 9 -0.000001180 -0.000001826 -0.000000538 3 9 0.000001959 0.000004343 0.000001529 4 8 0.000000740 0.000001280 0.000000400 5 7 -0.000002885 0.000000991 0.000001467 6 7 -0.000002988 0.000002007 0.000001839 7 7 -0.000003973 0.000003167 0.000002894 8 7 0.000000759 -0.000001393 -0.000000942 9 7 0.000001174 0.000001520 0.000000353 10 6 -0.000003721 0.000003254 0.000002722 11 6 -0.000003450 0.000001787 0.000002003 12 6 -0.000001923 -0.000000366 0.000000423 13 6 -0.000000031 0.000000042 0.000000003 14 6 0.000000878 -0.000001563 -0.000001043 15 6 0.000002846 -0.000001149 -0.000001451 16 6 0.000000574 -0.000002219 -0.000001270 17 6 -0.000000026 -0.000003833 -0.000001890 18 6 0.000000434 -0.000002230 -0.000001257 19 6 0.000001127 0.000000872 0.000000167 20 6 0.000000581 -0.000001434 -0.000000868 21 6 -0.000000155 -0.000002209 -0.000001042 22 6 -0.000000020 -0.000001438 -0.000000730 23 6 0.000000889 0.000000095 -0.000000238 24 6 0.000001621 0.000000879 -0.000000074 25 6 0.000001463 0.000000132 -0.000000411 26 6 0.000000227 0.000000665 0.000000252 27 6 0.000001032 0.000002246 0.000000786 28 6 0.000001186 0.000002805 0.000001012 29 6 0.000000579 0.000001864 0.000000737 30 6 -0.000000212 0.000000267 0.000000204 31 6 -0.000000362 -0.000000283 -0.000000021 32 1 -0.000004061 0.000004176 0.000003312 33 1 -0.000003508 0.000001326 0.000001688 34 1 0.000000691 0.000000841 0.000000210 35 1 0.000000321 -0.000002457 -0.000001312 36 1 -0.000000263 -0.000004833 -0.000002306 37 1 -0.000000873 -0.000003419 -0.000001414 38 1 -0.000000567 -0.000002069 -0.000000837 39 1 0.000002317 0.000002102 0.000000318 40 1 0.000002026 0.000000737 -0.000000272 41 1 0.000001510 0.000003025 0.000001025 42 1 0.000000735 0.000002356 0.000000932 43 1 -0.000000718 -0.000000521 -0.000000035 44 1 -0.000002611 -0.000001255 0.000000173 45 1 -0.000002176 -0.000000853 0.000000276 46 1 0.000003418 -0.000000200 -0.000001164 47 1 0.000003482 -0.000002242 -0.000002195 48 1 0.000003098 -0.000000759 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004833 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000049 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 51 DE= 3.18D-12 DEPred=-2.13D-11 R=-1.50D-01 Trust test=-1.50D-01 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00269 0.00340 0.00440 0.00702 Eigenvalues --- 0.01008 0.01051 0.01274 0.01317 0.01643 Eigenvalues --- 0.01678 0.01815 0.01922 0.02100 0.02110 Eigenvalues --- 0.02153 0.02161 0.02191 0.02198 0.02200 Eigenvalues --- 0.02211 0.02217 0.02225 0.02232 0.02242 Eigenvalues --- 0.02255 0.02266 0.02271 0.02296 0.02446 Eigenvalues --- 0.02486 0.02557 0.03025 0.03567 0.04586 Eigenvalues --- 0.04858 0.05026 0.05343 0.05566 0.05668 Eigenvalues --- 0.05705 0.05920 0.06543 0.06820 0.07116 Eigenvalues --- 0.07678 0.08272 0.08517 0.09481 0.12669 Eigenvalues --- 0.15193 0.15551 0.15843 0.15955 0.15989 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16009 0.16033 0.16143 0.16772 0.17438 Eigenvalues --- 0.18928 0.19471 0.21331 0.22018 0.22150 Eigenvalues --- 0.22844 0.22941 0.23408 0.23615 0.24140 Eigenvalues --- 0.24611 0.24775 0.24888 0.24968 0.24991 Eigenvalues --- 0.25236 0.25337 0.25955 0.26337 0.27290 Eigenvalues --- 0.28319 0.29251 0.29568 0.30514 0.31515 Eigenvalues --- 0.33112 0.33203 0.34471 0.34560 0.34623 Eigenvalues --- 0.34672 0.34737 0.34978 0.35376 0.35489 Eigenvalues --- 0.35498 0.35534 0.35547 0.35592 0.35608 Eigenvalues --- 0.35711 0.35898 0.36175 0.36343 0.37309 Eigenvalues --- 0.38505 0.39186 0.40249 0.42513 0.42628 Eigenvalues --- 0.43109 0.43581 0.45808 0.46052 0.46638 Eigenvalues --- 0.46920 0.47045 0.47305 0.47449 0.47876 Eigenvalues --- 0.48093 0.48727 0.49708 0.50680 0.52439 Eigenvalues --- 0.53108 0.53889 0.54354 0.56375 0.60101 Eigenvalues --- 0.64794 0.68030 1.29652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.93580979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58838 0.41162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 -0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 -0.00000 0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 -0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 -0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 0.00000 -0.00000 2.62909 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 -0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 0.00000 -0.00000 1.95544 A9 2.00816 0.00000 -0.00000 0.00000 -0.00000 2.00816 A10 2.12363 -0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 -0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 -0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.420795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963154 7.935204 6.652519 2 9 0 -2.032127 10.792566 2.892825 3 9 0 2.331540 9.568313 -0.072459 4 8 0 1.107688 8.410897 4.417656 5 7 0 1.139587 11.153873 5.063906 6 7 0 2.169581 10.877938 5.888372 7 7 0 2.735973 12.511869 4.433113 8 7 0 -0.479088 7.355682 6.488459 9 7 0 3.707044 4.240130 12.055724 10 6 0 3.099818 11.716750 5.474175 11 6 0 1.497544 12.123477 4.200600 12 6 0 -0.086626 10.387391 5.130823 13 6 0 -0.046795 9.169964 4.171861 14 6 0 -1.327755 8.298842 4.358225 15 6 0 -1.293942 7.069428 3.440521 16 6 0 -1.458090 7.853053 5.791284 17 6 0 -2.195120 7.250831 8.028189 18 6 0 -0.874513 7.014112 7.766943 19 6 0 2.935985 4.712618 11.333147 20 6 0 0.108777 6.431313 8.698234 21 6 0 -0.140767 6.387446 10.075641 22 6 0 0.780824 5.822375 10.942783 23 6 0 1.975716 5.298429 10.436272 24 6 0 2.241138 5.346082 9.063884 25 6 0 1.310390 5.910217 8.204074 26 6 0 0.049446 9.668487 2.734892 27 6 0 1.164458 9.370400 1.952913 28 6 0 1.249247 9.868025 0.661425 29 6 0 0.262432 10.663476 0.101312 30 6 0 -0.854617 10.967648 0.872851 31 6 0 -0.938853 10.468361 2.161505 32 1 0 4.072592 11.761398 5.942243 33 1 0 0.829881 12.506546 3.440784 34 1 0 1.008739 8.009122 5.298374 35 1 0 -2.196728 8.914560 4.111021 36 1 0 -2.751916 7.043194 8.929645 37 1 0 -1.053400 6.814293 10.477932 38 1 0 0.587629 5.791389 12.009058 39 1 0 3.170237 4.940122 8.680019 40 1 0 1.505413 5.945554 7.138529 41 1 0 1.961438 8.760587 2.358352 42 1 0 0.373066 11.032133 -0.911280 43 1 0 -1.659548 11.585383 0.492321 44 1 0 -0.930282 11.037349 4.891351 45 1 0 -0.179723 10.045059 6.163222 46 1 0 -0.401019 6.477160 3.649890 47 1 0 -2.177297 6.448384 3.604675 48 1 0 -1.274181 7.375582 2.392157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813173 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668260 4.225624 4.795681 0.000000 5 N 5.451239 3.860558 5.506087 2.818258 0.000000 6 N 5.965616 5.160906 6.105150 3.062175 1.347877 7 N 7.638827 5.297477 5.397061 4.412428 2.188721 8 N 2.556041 5.210824 7.472684 2.814171 4.367575 9 N 9.345573 12.642438 13.318197 9.082512 10.162539 10 C 7.242114 5.818449 5.997598 4.001685 2.080302 11 C 6.591765 3.992515 5.048113 3.739299 1.346685 12 C 4.074702 2.992955 5.795909 2.416924 1.447609 13 C 4.022866 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438744 3.838876 15 C 3.721932 3.834925 5.632901 2.919274 5.023957 16 C 1.735999 4.167892 7.189360 2.963319 4.262912 17 C 1.717763 6.240387 9.564616 5.028941 5.927984 18 C 2.540230 6.274856 8.846408 4.134955 5.338599 19 C 8.191042 11.527660 12.410921 8.052574 9.166253 20 C 3.985398 7.570124 9.576350 4.820780 6.047602 21 C 4.698850 8.635692 10.918523 6.137246 7.033891 22 C 6.073531 9.870021 11.737645 7.027415 7.944481 23 C 6.757352 10.156375 11.348654 6.831154 7.990473 24 C 6.293082 9.273993 10.065195 5.680248 7.137483 25 C 4.977055 7.951046 9.106339 4.542185 6.114390 26 C 5.237159 2.370959 3.619282 2.352255 2.969695 27 C 6.417420 3.622727 2.345928 2.645530 3.586039 28 C 7.574519 4.074474 1.341556 4.031444 4.587731 29 C 7.795267 3.615827 2.347506 4.941598 5.063322 30 C 6.859025 2.344670 3.606016 4.790957 4.645049 31 C 5.539305 1.354691 4.061545 3.675828 3.635075 32 H 8.040272 6.892401 6.634570 4.726614 3.121391 33 H 6.752742 3.380691 4.819861 4.219692 2.135455 34 H 4.197036 4.772954 5.746888 0.973076 3.156193 35 H 2.829445 2.244550 6.199525 3.356616 4.129590 36 H 2.454710 7.142765 10.642162 6.093045 6.854591 37 H 4.420111 8.620813 11.417232 6.629207 7.276869 38 H 6.774696 10.722901 12.777692 8.047463 8.791816 39 H 7.120376 9.736905 9.936269 5.870956 7.470644 40 H 4.915588 7.350764 8.112041 3.693135 5.618228 41 H 6.585798 4.512556 2.588095 2.256526 3.704495 42 H 8.827933 4.507056 2.584959 5.983988 6.025382 43 H 7.278135 2.555346 4.507364 5.757015 5.377801 44 H 4.105799 2.295232 6.118575 3.357970 2.080315 45 H 3.526810 3.832189 6.739247 2.715679 2.044149 46 H 4.207875 4.675082 5.556797 2.570019 5.122944 47 H 3.481029 4.404512 6.601885 3.911972 5.939083 48 H 4.616979 3.535666 4.887088 3.293604 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447678 6.414617 0.000000 9 N 9.190240 11.290210 7.630518 0.000000 10 C 1.319282 1.359562 5.732037 9.979246 0.000000 11 C 2.202630 1.318566 5.645639 11.346014 2.086793 12 C 2.430018 3.601009 3.344915 10.006748 3.469656 13 C 3.282669 4.356648 2.974075 10.027456 4.252449 14 C 4.607000 5.853981 2.479452 10.053549 5.703582 15 C 5.700239 6.844386 3.167942 10.355507 6.711072 16 C 4.724336 6.413997 1.300721 8.886790 5.983581 17 C 6.065092 8.057219 2.307928 7.753767 7.382669 18 C 5.265424 7.373965 1.381142 6.861435 6.570152 19 C 8.261000 10.415315 6.489955 1.157538 9.133031 20 C 5.649311 7.878234 2.466404 5.387165 6.875807 21 C 6.560141 8.810352 3.730927 4.830874 7.750894 22 C 7.282474 9.536652 4.876414 3.507835 8.368217 23 C 7.200826 9.415393 5.083658 2.596174 8.190290 24 C 6.378904 8.546191 4.250992 3.510431 7.362659 25 C 5.547877 7.735259 2.869658 4.834082 6.661098 26 C 3.987755 4.264529 4.440459 11.389600 4.582993 27 C 4.332527 4.299986 5.227955 11.612545 4.652985 28 C 5.402585 4.840031 6.576727 12.943880 5.477679 29 C 6.096989 5.319724 7.230974 14.001167 6.166669 30 C 5.857413 5.287005 6.687479 13.824794 6.113174 31 C 4.870283 4.779170 5.350017 12.580572 5.370579 32 H 2.098774 2.151100 6.358181 9.699368 1.080449 33 H 3.230766 2.148938 6.126428 12.281242 3.148186 34 H 3.150517 4.899667 2.014179 8.194385 4.260284 35 H 5.106710 6.113584 3.321535 10.946375 6.145231 36 H 6.940874 8.957797 3.350043 7.703746 8.247739 37 H 6.925668 9.130254 4.066796 5.637160 8.143764 38 H 8.114083 10.352544 5.836258 3.484154 9.172006 39 H 6.637188 8.692304 4.894429 3.489060 7.497005 40 H 5.131513 7.207638 2.519781 5.651058 6.214411 41 H 4.121595 4.356221 4.998771 10.840697 4.443328 42 H 7.034665 6.027892 8.306539 15.012992 6.976956 43 H 6.654328 5.975686 7.432195 14.712761 6.891132 44 H 3.260156 3.978143 4.038440 10.910326 4.128315 45 H 2.507680 4.192817 2.725462 9.139241 3.744960 46 H 5.566474 6.846303 2.972435 9.619695 6.560273 47 H 6.612985 7.848081 3.467465 10.531955 7.687565 48 H 6.029057 6.828491 4.172800 11.314954 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333024 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823532 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956348 2.519631 1.506444 2.483366 17 C 7.213106 4.762194 4.813485 3.913986 4.678860 18 C 6.667164 4.353034 4.272871 3.670875 4.347058 19 C 10.385720 8.933535 8.947007 8.926927 9.259610 20 C 7.386347 5.330587 5.292680 4.938316 5.478901 21 C 8.372707 6.360324 6.527316 6.144203 6.769028 22 C 9.256058 7.441150 7.598466 7.344072 7.883129 23 C 9.257080 7.635351 7.636896 7.540428 7.922603 24 C 8.374816 6.804575 6.617295 6.602955 6.862136 25 C 7.393743 5.607282 5.359724 5.239838 5.551374 26 C 3.205038 2.505160 1.524030 2.531367 3.009603 27 C 3.569661 3.563509 2.535950 3.625588 3.681193 28 C 4.204103 4.693593 3.806596 4.771751 4.692902 29 C 4.523413 5.049162 4.346903 5.122645 5.146823 30 C 4.235861 4.365414 3.842878 4.415226 4.688503 31 C 3.582366 3.090258 2.554043 3.111854 3.648934 32 H 3.129744 4.454817 5.178720 6.607735 7.554660 33 H 1.081590 2.861299 3.526445 4.816831 5.837197 34 H 4.286251 2.623749 1.931511 2.535157 3.104349 35 H 4.894162 2.767988 2.165905 1.093312 2.160812 36 H 8.138246 5.720006 5.871741 4.950027 5.679512 37 H 8.608115 6.503326 6.806539 6.303172 7.046142 38 H 10.094320 8.299878 8.557974 8.275945 8.865299 39 H 8.629235 7.271636 6.968812 7.084549 7.205219 40 H 6.840923 5.127903 4.648364 4.614640 4.772289 41 H 3.862397 3.811516 2.736678 3.877047 3.824736 42 H 5.346663 6.093769 5.429759 6.175059 6.117199 43 H 4.899807 5.042318 4.687669 5.084944 5.405497 44 H 2.747936 1.091580 2.187543 2.818089 4.240466 45 H 3.314353 1.091654 2.179216 2.761389 4.184372 46 H 5.982367 4.193079 2.765704 2.163124 1.091755 47 H 6.787213 4.713365 3.502533 2.171118 1.092226 48 H 5.787524 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486659 3.723963 1.399860 26 C 3.861347 6.237158 5.763762 10.335508 6.785592 27 C 4.890112 7.258673 6.596396 10.621772 7.433172 28 C 6.140460 8.542985 7.946293 11.971172 8.814872 29 C 6.575291 8.973354 8.565769 12.989022 9.583416 30 C 5.852852 8.173772 7.947286 12.763693 9.096323 31 C 4.503859 6.807988 6.584597 11.500520 7.753974 32 H 6.773950 7.998788 7.095076 8.946453 7.191462 33 H 5.693387 7.603780 7.196349 11.290279 8.066550 34 H 2.520430 4.276870 3.260448 7.141408 3.854668 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737760 2.724223 4.589512 2.159782 38 H 6.862662 5.071586 4.650640 2.671212 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773059 4.023579 2.683425 4.600162 2.149239 41 H 4.929687 7.190508 6.351823 9.893571 7.003711 42 H 7.640946 10.040316 9.644299 14.015378 10.657399 43 H 6.484588 8.710023 8.627452 13.633684 9.850300 44 H 3.350851 5.077134 4.945561 9.820742 6.065276 45 H 2.564654 3.917606 3.498756 8.054234 4.423649 46 H 2.756093 4.794462 4.178832 8.560469 5.074225 47 H 2.696593 4.495744 4.397928 9.428033 5.583078 48 H 3.437422 5.712141 5.401733 10.235144 6.524632 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042886 9.093787 9.061963 7.971376 6.754741 27 C 8.751019 9.672302 9.444918 8.241376 7.146410 28 C 10.132820 11.058618 10.814648 9.593390 8.518189 29 C 10.859753 11.884547 11.769896 10.607433 9.452324 30 C 10.304329 11.425937 11.472134 10.405706 9.165790 31 C 8.940043 10.082327 10.183059 9.164765 7.896101 32 H 7.982276 8.432860 8.146358 7.365808 6.854338 33 H 9.077823 10.047912 10.109735 9.213204 8.150545 34 H 5.174310 6.057488 5.889049 4.773851 3.597151 35 H 6.796320 8.068481 8.396099 7.547153 6.170821 36 H 2.925990 4.245395 5.259718 5.275300 4.279302 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343118 9.149830 8.788603 7.530022 6.536126 42 H 11.939413 12.954793 12.814476 11.632917 10.497728 43 H 11.007510 12.181126 12.313533 11.296721 10.024928 44 H 7.008694 8.169679 8.492713 7.736824 6.502479 45 H 5.355994 6.449644 6.740576 6.029492 4.845867 46 H 6.431644 7.416992 7.286511 6.129572 4.898054 47 H 6.784141 7.936636 8.077167 7.109190 5.797246 48 H 7.829238 8.930213 8.920997 7.809499 6.527303 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554555 5.485332 6.280381 7.059690 7.113801 33 H 3.026870 3.487279 3.855191 3.856290 3.435115 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739971 4.020298 4.968255 5.018360 4.062288 36 H 7.287987 8.332387 9.610018 10.006607 9.160405 37 H 8.325705 9.172161 10.535240 11.145486 10.466492 38 H 10.066364 10.689626 12.075822 12.870019 12.364823 39 H 8.212266 8.300872 9.605847 10.714771 10.652812 40 H 5.947444 6.223860 7.576562 8.563072 8.369582 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350329 3.701525 4.811681 5.527912 5.299263 47 H 4.010483 4.736436 5.665498 5.999402 5.443905 48 H 2.669620 3.181069 3.946568 4.291782 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409407 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436318 4.886853 4.869235 0.000000 35 H 2.792340 7.124762 4.744675 3.536190 0.000000 36 H 7.799147 8.818159 8.532589 5.316171 5.198978 37 H 9.084508 8.445242 9.244995 5.701566 6.801167 38 H 11.008111 9.197402 10.888863 7.080181 8.937887 39 H 9.483516 7.405368 9.496190 5.052362 8.091737 40 H 7.155487 6.468814 7.561500 2.809123 5.629089 41 H 3.371488 5.128949 4.060085 3.180576 4.515075 42 H 3.388359 7.822346 4.617687 6.935595 6.025900 43 H 2.133850 7.911388 3.967270 6.558013 4.529554 44 H 2.788526 5.163078 2.713090 3.618788 2.592110 45 H 4.095022 4.590951 3.806559 2.511064 3.091580 46 H 4.293512 7.293233 6.157299 2.655527 3.062374 47 H 4.447101 8.529564 6.765449 3.931329 2.517695 48 H 3.119444 7.773447 5.643889 3.749559 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309664 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747395 4.295794 4.958643 2.481677 0.000000 41 H 8.267227 8.877212 10.190172 7.484693 5.566189 42 H 11.068918 12.228619 13.944410 11.701700 9.589313 43 H 9.644334 11.083463 13.086459 11.598479 9.273442 44 H 5.964850 7.004230 8.971393 8.267070 6.075261 45 H 4.824983 5.460574 7.270236 6.604307 4.538375 46 H 5.807144 6.867417 8.445318 6.357558 4.010946 47 H 5.388811 6.974145 8.871872 7.525296 5.128675 48 H 6.710658 8.108239 9.922741 8.075984 5.683236 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530342 6.492401 6.135804 4.755698 4.369864 47 H 4.901911 6.921630 6.028563 4.926376 4.844846 48 H 3.519746 5.195815 4.634686 4.446659 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722904 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923715784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2202 1156. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 -0.000004313 -0.000002124 2 9 -0.000001166 -0.000001804 -0.000000520 3 9 0.000001960 0.000004313 0.000001500 4 8 0.000000715 0.000001251 0.000000375 5 7 -0.000002838 0.000001064 0.000001466 6 7 -0.000002943 0.000001903 0.000001821 7 7 -0.000004013 0.000003172 0.000002905 8 7 0.000000783 -0.000001233 -0.000000862 9 7 0.000001179 0.000001571 0.000000366 10 6 -0.000003711 0.000003229 0.000002687 11 6 -0.000003527 0.000001852 0.000001994 12 6 -0.000001994 -0.000000366 0.000000445 13 6 -0.000000018 0.000000051 0.000000018 14 6 0.000000917 -0.000001525 -0.000001022 15 6 0.000002854 -0.000001151 -0.000001454 16 6 0.000000571 -0.000002190 -0.000001274 17 6 0.000000002 -0.000003923 -0.000001937 18 6 0.000000427 -0.000002255 -0.000001205 19 6 0.000001337 0.000000703 0.000000348 20 6 0.000000579 -0.000001450 -0.000000866 21 6 -0.000000190 -0.000002228 -0.000001122 22 6 -0.000000188 -0.000001402 -0.000000670 23 6 0.000000795 0.000000172 -0.000000305 24 6 0.000001667 0.000000947 -0.000000269 25 6 0.000001404 0.000000177 -0.000000409 26 6 0.000000232 0.000000660 0.000000251 27 6 0.000001011 0.000002225 0.000000779 28 6 0.000001167 0.000002812 0.000001040 29 6 0.000000594 0.000001863 0.000000726 30 6 -0.000000202 0.000000302 0.000000214 31 6 -0.000000346 -0.000000296 -0.000000021 32 1 -0.000004044 0.000004155 0.000003304 33 1 -0.000003491 0.000001329 0.000001735 34 1 0.000000696 0.000000844 0.000000200 35 1 0.000000317 -0.000002456 -0.000001307 36 1 -0.000000261 -0.000004868 -0.000002320 37 1 -0.000000883 -0.000003459 -0.000001418 38 1 -0.000000564 -0.000002107 -0.000000804 39 1 0.000002378 0.000002121 0.000000334 40 1 0.000002046 0.000000758 -0.000000254 41 1 0.000001496 0.000003006 0.000001011 42 1 0.000000735 0.000002361 0.000000934 43 1 -0.000000711 -0.000000501 -0.000000028 44 1 -0.000002585 -0.000001271 0.000000189 45 1 -0.000002170 -0.000000836 0.000000256 46 1 0.000003415 -0.000000200 -0.000001170 47 1 0.000003469 -0.000002251 -0.000002195 48 1 0.000003094 -0.000000756 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004868 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000065 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 52 DE= -8.19D-12 DEPred=-4.42D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00122 0.00290 0.00366 0.00374 0.00686 Eigenvalues --- 0.00990 0.01104 0.01246 0.01336 0.01639 Eigenvalues --- 0.01708 0.01817 0.01928 0.02100 0.02105 Eigenvalues --- 0.02153 0.02161 0.02191 0.02200 0.02204 Eigenvalues --- 0.02210 0.02221 0.02225 0.02231 0.02238 Eigenvalues --- 0.02249 0.02266 0.02271 0.02293 0.02446 Eigenvalues --- 0.02487 0.02603 0.03015 0.03575 0.04554 Eigenvalues --- 0.04829 0.04986 0.05409 0.05567 0.05671 Eigenvalues --- 0.05690 0.05927 0.06545 0.06934 0.07095 Eigenvalues --- 0.07874 0.08268 0.08653 0.09577 0.12680 Eigenvalues --- 0.15192 0.15427 0.15941 0.15960 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16017 0.16040 0.16189 0.16857 0.17184 Eigenvalues --- 0.18944 0.19905 0.21258 0.22006 0.22074 Eigenvalues --- 0.22734 0.22953 0.23452 0.23664 0.24194 Eigenvalues --- 0.24608 0.24821 0.24899 0.24973 0.25014 Eigenvalues --- 0.25259 0.25420 0.25974 0.26498 0.27145 Eigenvalues --- 0.28941 0.29245 0.29589 0.30550 0.31583 Eigenvalues --- 0.33242 0.33292 0.34039 0.34540 0.34565 Eigenvalues --- 0.34654 0.34720 0.34997 0.35384 0.35489 Eigenvalues --- 0.35503 0.35529 0.35546 0.35594 0.35638 Eigenvalues --- 0.35714 0.35915 0.36179 0.36266 0.37310 Eigenvalues --- 0.38631 0.38913 0.40377 0.42518 0.42696 Eigenvalues --- 0.43079 0.43572 0.45808 0.45956 0.46644 Eigenvalues --- 0.46926 0.47050 0.47354 0.47673 0.47924 Eigenvalues --- 0.48084 0.49290 0.49783 0.50818 0.52492 Eigenvalues --- 0.52899 0.53942 0.54371 0.56497 0.60038 Eigenvalues --- 0.64786 0.67657 1.29765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-9.80836124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53544 0.46456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 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-0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 -0.00000 -0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 -0.00000 -0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 -0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 -0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.022148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963157 7.935192 6.652513 2 9 0 -2.032123 10.792571 2.892832 3 9 0 2.331537 9.568317 -0.072462 4 8 0 1.107689 8.410888 4.417651 5 7 0 1.139591 11.153868 5.063905 6 7 0 2.169595 10.877925 5.888357 7 7 0 2.735966 12.511876 4.433112 8 7 0 -0.479088 7.355680 6.488458 9 7 0 3.707043 4.240145 12.055734 10 6 0 3.099825 11.716744 5.474160 11 6 0 1.497536 12.123484 4.200608 12 6 0 -0.086620 10.387383 5.130826 13 6 0 -0.046793 9.169959 4.171860 14 6 0 -1.327755 8.298839 4.358223 15 6 0 -1.293943 7.069427 3.440516 16 6 0 -1.458090 7.853048 5.791282 17 6 0 -2.195124 7.250820 8.028184 18 6 0 -0.874515 7.014107 7.766941 19 6 0 2.935983 4.712629 11.333155 20 6 0 0.108775 6.431312 8.698234 21 6 0 -0.140768 6.387451 10.075641 22 6 0 0.780822 5.822384 10.942786 23 6 0 1.975714 5.298436 10.436277 24 6 0 2.241136 5.346083 9.063888 25 6 0 1.310389 5.910214 8.204076 26 6 0 0.049448 9.668487 2.734893 27 6 0 1.164458 9.370400 1.952911 28 6 0 1.249245 9.868029 0.661424 29 6 0 0.262431 10.663484 0.101316 30 6 0 -0.854616 10.967657 0.872857 31 6 0 -0.938850 10.468366 2.161510 32 1 0 4.072604 11.761389 5.942218 33 1 0 0.829863 12.506560 3.440804 34 1 0 1.008742 8.009115 5.298369 35 1 0 -2.196726 8.914559 4.111021 36 1 0 -2.751920 7.043180 8.929638 37 1 0 -1.053401 6.814301 10.477930 38 1 0 0.587628 5.791404 12.009061 39 1 0 3.170235 4.940120 8.680025 40 1 0 1.505411 5.945546 7.138531 41 1 0 1.961437 8.760583 2.358347 42 1 0 0.373064 11.032144 -0.911275 43 1 0 -1.659545 11.585394 0.492331 44 1 0 -0.930278 11.037341 4.891361 45 1 0 -0.179711 10.045047 6.163225 46 1 0 -0.401022 6.477156 3.649885 47 1 0 -2.177300 6.448385 3.604669 48 1 0 -1.274182 7.375583 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813174 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668263 4.225624 4.795681 0.000000 5 N 5.451247 3.860552 5.506085 2.818261 0.000000 6 N 5.965631 5.160900 6.105134 3.062171 1.347877 7 N 7.638834 5.297466 5.397064 4.412440 2.188721 8 N 2.556041 5.210821 7.472686 2.814172 4.367574 9 N 9.345573 12.642432 13.318205 9.082514 10.162532 10 C 7.242127 5.818440 5.997585 4.001687 2.080302 11 C 6.591768 3.992505 5.048124 3.739312 1.346685 12 C 4.074707 2.992954 5.795909 2.416925 1.447609 13 C 4.022868 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838876 15 C 3.721928 3.834928 5.632901 2.919272 5.023957 16 C 1.735999 4.167891 7.189361 2.963321 4.262914 17 C 1.717763 6.240385 9.564617 5.028944 5.927989 18 C 2.540230 6.274853 8.846411 4.134957 5.338600 19 C 8.191042 11.527655 12.410929 8.052576 9.166247 20 C 3.985398 7.570120 9.576354 4.820782 6.047600 21 C 4.698849 8.635684 10.918525 6.137246 7.033886 22 C 6.073530 9.870013 11.737649 7.027416 7.944474 23 C 6.757352 10.156369 11.348660 6.831156 7.990467 24 C 6.293082 9.273991 10.065203 5.680251 7.137481 25 C 4.977055 7.951044 9.106346 4.542188 6.114389 26 C 5.237160 2.370959 3.619282 2.352255 2.969692 27 C 6.417420 3.622727 2.345928 2.645530 3.586037 28 C 7.574519 4.074474 1.341556 4.031444 4.587727 29 C 7.795266 3.615827 2.347506 4.941598 5.063317 30 C 6.859024 2.344670 3.606016 4.790957 4.645043 31 C 5.539305 1.354691 4.061545 3.675828 3.635070 32 H 8.040288 6.892391 6.634550 4.726614 3.121391 33 H 6.752739 3.380680 4.819889 4.219709 2.135455 34 H 4.197041 4.772954 5.746888 0.973076 3.156195 35 H 2.829445 2.244550 6.199524 3.356615 4.129590 36 H 2.454711 7.142763 10.642164 6.093048 6.854598 37 H 4.420110 8.620802 11.417232 6.629207 7.276862 38 H 6.774696 10.722891 12.777695 8.047463 8.791807 39 H 7.120376 9.736904 9.936279 5.870959 7.470642 40 H 4.915588 7.350766 8.112051 3.693140 5.618230 41 H 6.585800 4.512556 2.588095 2.256525 3.704495 42 H 8.827932 4.507056 2.584959 5.983988 6.025377 43 H 7.278134 2.555346 4.507364 5.757015 5.377795 44 H 4.105798 2.295232 6.118579 3.357970 2.080315 45 H 3.526820 3.832191 6.739246 2.715677 2.044150 46 H 4.207871 4.675085 5.556799 2.570018 5.122946 47 H 3.481023 4.404514 6.601884 3.911971 5.939084 48 H 4.616976 3.535670 4.887087 3.293601 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447679 6.414622 0.000000 9 N 9.190235 11.290212 7.630519 0.000000 10 C 1.319282 1.359562 5.732041 9.979247 0.000000 11 C 2.202630 1.318566 5.645640 11.346011 2.086793 12 C 2.430019 3.601009 3.344909 10.006736 3.469656 13 C 3.282664 4.356651 2.974073 10.027454 4.252447 14 C 4.607000 5.853983 2.479453 10.053550 5.703583 15 C 5.700235 6.844390 3.167946 10.355515 6.711071 16 C 4.724342 6.414001 1.300721 8.886790 5.983587 17 C 6.065107 8.057227 2.307928 7.753767 7.382683 18 C 5.265432 7.373971 1.381142 6.861435 6.570162 19 C 8.260996 10.415318 6.489955 1.157538 9.133033 20 C 5.649314 7.878239 2.466404 5.387165 6.875815 21 C 6.560144 8.810353 3.730926 4.830874 7.750899 22 C 7.282474 9.536652 4.876413 3.507835 8.368221 23 C 7.200824 9.415396 5.083659 2.596174 8.190294 24 C 6.378902 8.546200 4.250993 3.510431 7.362664 25 C 5.547878 7.735269 2.869659 4.834082 6.661105 26 C 3.987744 4.264528 4.440459 11.389600 4.582985 27 C 4.332513 4.299989 5.227956 11.612549 4.652975 28 C 5.402569 4.840031 6.576728 12.943885 5.477666 29 C 6.096975 5.319717 7.230975 14.001169 6.166654 30 C 5.857400 5.286995 6.687478 13.824793 6.113160 31 C 4.870273 4.779162 5.350016 12.580570 5.370568 32 H 2.098774 2.151100 6.358187 9.699373 1.080449 33 H 3.230766 2.148938 6.126427 12.281238 3.148186 34 H 3.150514 4.899677 2.014181 8.194385 4.260288 35 H 5.106711 6.113582 3.321535 10.946374 6.145230 36 H 6.940892 8.957806 3.350043 7.703745 8.247755 37 H 6.925672 9.130251 4.066794 5.637160 8.143768 38 H 8.114083 10.352541 5.836258 3.484154 9.172008 39 H 6.637184 8.692315 4.894431 3.489060 7.497010 40 H 5.131514 7.207652 2.519783 5.651059 6.214420 41 H 4.121582 4.356230 4.998773 10.840703 4.443322 42 H 7.034650 6.027885 8.306540 15.012995 6.976940 43 H 6.654317 5.975672 7.432194 14.712759 6.891117 44 H 3.260158 3.978140 4.038430 10.910310 4.128314 45 H 2.507684 4.192817 2.725454 9.139224 3.744962 46 H 5.566470 6.846311 2.972439 9.619705 6.560274 47 H 6.612984 7.848085 3.467470 10.531967 7.687566 48 H 6.029050 6.828493 4.172803 11.314962 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956347 2.519631 1.506445 2.483366 17 C 7.213108 4.762195 4.813486 3.913986 4.678859 18 C 6.667165 4.353030 4.272871 3.670875 4.347060 19 C 10.385718 8.933524 8.947004 8.926928 9.259618 20 C 7.386347 5.330579 5.292679 4.938317 5.478905 21 C 8.372701 6.360313 6.527313 6.144202 6.769032 22 C 9.256052 7.441138 7.598463 7.344072 7.883135 23 C 9.257079 7.635340 7.636894 7.540429 7.922610 24 C 8.374819 6.804567 6.617294 6.602957 6.862144 25 C 7.393748 5.607276 5.359725 5.239840 5.551381 26 C 3.205041 2.505160 1.524030 2.531367 3.009604 27 C 3.569671 3.563509 2.535950 3.625588 3.681193 28 C 4.204110 4.693593 3.806597 4.771751 4.692903 29 C 4.523414 5.049163 4.346903 5.122645 5.146825 30 C 4.235856 4.365414 3.842879 4.415226 4.688505 31 C 3.582361 3.090258 2.554043 3.111854 3.648936 32 H 3.129744 4.454817 5.178717 6.607735 7.554658 33 H 1.081590 2.861299 3.526454 4.816834 5.837206 34 H 4.286261 2.623747 1.931511 2.535159 3.104350 35 H 4.894159 2.767989 2.165905 1.093312 2.160812 36 H 8.138249 5.720008 5.871742 4.950027 5.679511 37 H 8.608105 6.503315 6.806534 6.303169 7.046144 38 H 10.094311 8.299864 8.557970 8.275944 8.865304 39 H 8.629242 7.271629 6.968813 7.084552 7.205227 40 H 6.840933 5.127900 4.648367 4.614643 4.772296 41 H 3.862412 3.811516 2.736678 3.877047 3.824735 42 H 5.346663 6.093769 5.429759 6.175059 6.117200 43 H 4.899798 5.042318 4.687669 5.084944 5.405500 44 H 2.747931 1.091580 2.187542 2.818087 4.240465 45 H 3.314351 1.091654 2.179216 2.761391 4.184373 46 H 5.982377 4.193079 2.765705 2.163124 1.091755 47 H 6.787217 4.713365 3.502532 2.171118 1.092226 48 H 5.787529 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937723 3.764526 2.456349 2.420410 25 C 4.154595 3.757230 2.486659 3.723963 1.399860 26 C 3.861347 6.237159 5.763762 10.335508 6.785592 27 C 4.890113 7.258674 6.596398 10.621775 7.433174 28 C 6.140460 8.542986 7.946294 11.971177 8.814874 29 C 6.575291 8.973354 8.565769 12.989024 9.583417 30 C 5.852851 8.173771 7.947285 12.763692 9.096321 31 C 4.503858 6.807987 6.584595 11.500518 7.753972 32 H 6.773957 7.998806 7.095089 8.946459 7.191473 33 H 5.693387 7.603776 7.196347 11.290275 8.066547 34 H 2.520433 4.276875 3.260451 7.141409 3.854670 35 H 2.120298 4.255843 4.327321 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817410 2.737761 2.724222 4.589513 2.159782 38 H 6.862662 5.071586 4.650640 2.671213 3.405930 39 H 6.184770 5.878036 4.636286 2.673148 3.405366 40 H 3.773061 4.023578 2.683425 4.600162 2.149240 41 H 4.929688 7.190510 6.351826 9.893577 7.003715 42 H 7.640946 10.040316 9.644299 14.015381 10.657400 43 H 6.484588 8.710021 8.627450 13.633681 9.850298 44 H 3.350845 5.077128 4.945551 9.820726 6.065263 45 H 2.564655 3.917610 3.498750 8.054217 4.423638 46 H 2.756093 4.794461 4.178834 8.560479 5.074231 47 H 2.696594 4.495743 4.397931 9.428044 5.583085 48 H 3.437422 5.712140 5.401735 10.235152 6.524636 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398632 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042883 9.093785 9.061963 7.971377 6.754743 27 C 8.751020 9.672303 9.444921 8.241381 7.146415 28 C 10.132820 11.058619 10.814652 9.593396 8.518195 29 C 10.859751 11.884546 11.769898 10.607437 9.452328 30 C 10.304324 11.425933 11.472133 10.405708 9.165792 31 C 8.940038 10.082322 10.183056 9.164765 7.896102 32 H 7.982287 8.432869 8.146366 7.365816 6.854348 33 H 9.077813 10.047903 10.109732 9.213208 8.150550 34 H 5.174311 6.057489 5.889050 4.773853 3.597153 35 H 6.796318 8.068479 8.396099 7.547154 6.170822 36 H 2.925990 4.245395 5.259717 5.275298 4.279300 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343120 9.149834 8.788608 7.530029 6.536132 42 H 11.939411 12.954792 12.814478 11.632922 10.497732 43 H 11.007504 12.181120 12.313531 11.296722 10.024929 44 H 7.008677 8.169662 8.492698 7.736812 6.502469 45 H 5.355980 6.449628 6.740560 6.029478 4.845856 46 H 6.431650 7.416999 7.286520 6.129580 4.898062 47 H 6.784148 7.936644 8.077177 7.109200 5.797254 48 H 7.829241 8.930217 8.921003 7.809506 6.527309 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485318 6.280362 7.059670 7.113784 33 H 3.026883 3.487302 3.855214 3.856305 3.435119 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739970 4.020297 4.968253 5.018359 4.062287 36 H 7.287988 8.332388 9.610019 10.006607 9.160404 37 H 8.325700 9.172159 10.535237 11.145481 10.466485 38 H 10.066360 10.689626 12.075822 12.870016 12.364817 39 H 8.212269 8.300879 9.605855 10.714778 10.652816 40 H 5.947449 6.223868 7.576570 8.563079 8.369587 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975060 4.899998 4.950440 4.019820 45 H 3.456556 4.470871 5.687097 6.109394 5.412458 46 H 3.350332 3.701528 4.811684 5.527915 5.299266 47 H 4.010483 4.736436 5.665498 5.999402 5.443905 48 H 2.669621 3.181068 3.946567 4.291784 3.922664 31 32 33 34 35 31 C 0.000000 32 H 6.409394 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436318 4.886855 4.869247 0.000000 35 H 2.792340 7.124762 4.744672 3.536192 0.000000 36 H 7.799146 8.818181 8.532585 5.316176 5.198978 37 H 9.084501 8.445253 9.244980 5.701567 6.801162 38 H 11.008105 9.197411 10.888849 7.080181 8.937884 39 H 9.483518 7.405374 9.496199 5.052364 8.091739 40 H 7.155491 6.468823 7.561512 2.809127 5.629092 41 H 3.371487 5.128937 4.060112 3.180576 4.515074 42 H 3.388359 7.822325 4.617701 6.935595 6.025898 43 H 2.133850 7.911371 3.967266 6.558013 4.529552 44 H 2.788529 5.163078 2.713083 3.618785 2.592108 45 H 4.095023 4.590954 3.806556 2.511059 3.091585 46 H 4.293515 7.293232 6.157313 2.655528 3.062373 47 H 4.447102 8.529564 6.765455 3.931331 2.517694 48 H 3.119447 7.773440 5.643900 3.749559 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309667 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289443 4.958238 4.298491 0.000000 40 H 4.747392 4.295794 4.958644 2.481678 0.000000 41 H 8.267229 8.877212 10.190175 7.484701 5.566198 42 H 11.068918 12.228614 13.944407 11.701708 9.589321 43 H 9.644333 11.083453 13.086451 11.598482 9.273447 44 H 5.964846 7.004211 8.971374 8.267060 6.075255 45 H 4.824988 5.460561 7.270219 6.604294 4.538366 46 H 5.807142 6.867420 8.445325 6.357568 4.010953 47 H 5.388809 6.974150 8.871881 7.525307 5.128683 48 H 6.710657 8.108241 9.922745 8.075993 5.683243 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467863 5.947211 4.492623 0.000000 45 H 4.550985 7.164390 6.059837 1.779223 0.000000 46 H 3.530343 6.492404 6.135807 4.755697 4.369863 47 H 4.901910 6.921630 6.028564 4.926374 4.844848 48 H 3.519744 5.195816 4.634689 4.446660 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923152187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000013 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1715 1446. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 -0.000004289 -0.000002122 2 9 -0.000001168 -0.000001811 -0.000000527 3 9 0.000001947 0.000004338 0.000001524 4 8 0.000000715 0.000001253 0.000000425 5 7 -0.000002874 0.000001148 0.000001370 6 7 -0.000002961 0.000002059 0.000001930 7 7 -0.000004076 0.000003081 0.000002777 8 7 0.000000730 -0.000001320 -0.000000886 9 7 0.000001185 0.000001538 0.000000352 10 6 -0.000003648 0.000003187 0.000002825 11 6 -0.000003532 0.000001786 0.000001977 12 6 -0.000001964 -0.000000422 0.000000416 13 6 -0.000000040 0.000000108 -0.000000002 14 6 0.000000932 -0.000001568 -0.000001029 15 6 0.000002880 -0.000001149 -0.000001440 16 6 0.000000614 -0.000002195 -0.000001261 17 6 0.000000034 -0.000003848 -0.000001889 18 6 0.000000460 -0.000002273 -0.000001251 19 6 0.000000968 0.000000947 0.000000033 20 6 0.000000608 -0.000001450 -0.000000917 21 6 -0.000000125 -0.000002260 -0.000001082 22 6 0.000000127 -0.000001536 -0.000000794 23 6 0.000000926 0.000000088 -0.000000226 24 6 0.000001585 0.000000926 0.000000093 25 6 0.000001430 0.000000159 -0.000000334 26 6 0.000000240 0.000000621 0.000000251 27 6 0.000001033 0.000002231 0.000000778 28 6 0.000001151 0.000002804 0.000001033 29 6 0.000000623 0.000001861 0.000000721 30 6 -0.000000213 0.000000272 0.000000214 31 6 -0.000000391 -0.000000283 -0.000000008 32 1 -0.000004018 0.000004184 0.000003327 33 1 -0.000003449 0.000001298 0.000001736 34 1 0.000000680 0.000000856 0.000000192 35 1 0.000000306 -0.000002431 -0.000001320 36 1 -0.000000278 -0.000004851 -0.000002307 37 1 -0.000000912 -0.000003438 -0.000001410 38 1 -0.000000579 -0.000002091 -0.000000872 39 1 0.000002297 0.000002149 0.000000331 40 1 0.000002035 0.000000760 -0.000000271 41 1 0.000001499 0.000003032 0.000001014 42 1 0.000000731 0.000002356 0.000000941 43 1 -0.000000715 -0.000000514 -0.000000035 44 1 -0.000002592 -0.000001247 0.000000156 45 1 -0.000002164 -0.000000861 0.000000268 46 1 0.000003399 -0.000000188 -0.000001174 47 1 0.000003457 -0.000002261 -0.000002189 48 1 0.000003099 -0.000000755 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004851 RMS 0.000001836 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 0.000000035 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 53 DE= 6.37D-12 DEPred=-1.02D-11 R=-6.23D-01 Trust test=-6.23D-01 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00147 0.00280 0.00301 0.00395 0.00694 Eigenvalues --- 0.01006 0.01092 0.01247 0.01313 0.01638 Eigenvalues --- 0.01682 0.01814 0.01923 0.02100 0.02106 Eigenvalues --- 0.02153 0.02161 0.02191 0.02199 0.02201 Eigenvalues --- 0.02210 0.02218 0.02225 0.02232 0.02239 Eigenvalues --- 0.02252 0.02267 0.02272 0.02295 0.02440 Eigenvalues --- 0.02487 0.02573 0.03021 0.03568 0.04563 Eigenvalues --- 0.04894 0.05000 0.05405 0.05565 0.05669 Eigenvalues --- 0.05706 0.05926 0.06545 0.06871 0.07179 Eigenvalues --- 0.07759 0.08269 0.08576 0.09540 0.12717 Eigenvalues --- 0.15231 0.15565 0.15906 0.15957 0.15989 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16007 Eigenvalues --- 0.16011 0.16033 0.16147 0.16798 0.17337 Eigenvalues --- 0.18919 0.19820 0.21375 0.22023 0.22129 Eigenvalues --- 0.22811 0.22946 0.23430 0.23626 0.24177 Eigenvalues --- 0.24615 0.24821 0.24878 0.24973 0.24990 Eigenvalues --- 0.25244 0.25407 0.25966 0.26537 0.27079 Eigenvalues --- 0.28680 0.29256 0.29586 0.30545 0.31527 Eigenvalues --- 0.33180 0.33279 0.34236 0.34545 0.34575 Eigenvalues --- 0.34649 0.34719 0.34984 0.35383 0.35490 Eigenvalues --- 0.35496 0.35546 0.35551 0.35593 0.35617 Eigenvalues --- 0.35713 0.35896 0.36171 0.36286 0.37314 Eigenvalues --- 0.38467 0.39103 0.40258 0.42518 0.42598 Eigenvalues --- 0.43233 0.43748 0.45808 0.46114 0.46632 Eigenvalues --- 0.46922 0.47040 0.47333 0.47614 0.47968 Eigenvalues --- 0.48089 0.49061 0.49787 0.50721 0.52571 Eigenvalues --- 0.53168 0.53908 0.54349 0.56454 0.60151 Eigenvalues --- 0.64794 0.68150 1.29708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.80302578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46749371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 -0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 -0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 -0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 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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 0.000020 0.000004 NO Predicted change in Energy=-7.189988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963164 7.935177 6.652510 2 9 0 -2.032124 10.792577 2.892832 3 9 0 2.331529 9.568305 -0.072465 4 8 0 1.107683 8.410891 4.417653 5 7 0 1.139598 11.153863 5.063909 6 7 0 2.169587 10.877923 5.888380 7 7 0 2.735996 12.511844 4.433116 8 7 0 -0.479089 7.355689 6.488460 9 7 0 3.707055 4.240165 12.055732 10 6 0 3.099832 11.716726 5.474182 11 6 0 1.497564 12.123461 4.200601 12 6 0 -0.086621 10.387389 5.130824 13 6 0 -0.046797 9.169963 4.171860 14 6 0 -1.327761 8.298847 4.358225 15 6 0 -1.293956 7.069436 3.440516 16 6 0 -1.458094 7.853052 5.791283 17 6 0 -2.195129 7.250806 8.028180 18 6 0 -0.874517 7.014106 7.766940 19 6 0 2.935993 4.712645 11.333153 20 6 0 0.108776 6.431314 8.698232 21 6 0 -0.140778 6.387429 10.075637 22 6 0 0.780815 5.822367 10.942781 23 6 0 1.975721 5.298447 10.436275 24 6 0 2.241153 5.346119 9.063889 25 6 0 1.310403 5.910245 8.204078 26 6 0 0.049443 9.668487 2.734892 27 6 0 1.164452 9.370396 1.952909 28 6 0 1.249239 9.868022 0.661422 29 6 0 0.262427 10.663479 0.101313 30 6 0 -0.854619 10.967657 0.872855 31 6 0 -0.938853 10.468368 2.161509 32 1 0 4.072605 11.761368 5.942253 33 1 0 0.829906 12.506532 3.440781 34 1 0 1.008736 8.009120 5.298371 35 1 0 -2.196732 8.914569 4.111027 36 1 0 -2.751927 7.043157 8.929631 37 1 0 -1.053423 6.814256 10.477925 38 1 0 0.587612 5.791367 12.009054 39 1 0 3.170263 4.940179 8.680028 40 1 0 1.505434 5.945596 7.138535 41 1 0 1.961429 8.760577 2.358345 42 1 0 0.373060 11.032138 -0.911279 43 1 0 -1.659546 11.585396 0.492328 44 1 0 -0.930273 11.037353 4.891354 45 1 0 -0.179719 10.045055 6.163223 46 1 0 -0.401034 6.477164 3.649878 47 1 0 -2.177313 6.448394 3.604672 48 1 0 -1.274201 7.375594 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813186 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668264 4.225624 4.795682 0.000000 5 N 5.451261 3.860560 5.506090 2.818255 0.000000 6 N 5.965633 5.160907 6.105161 3.062177 1.347877 7 N 7.638849 5.297483 5.397062 4.412421 2.188721 8 N 2.556041 5.210821 7.472682 2.814168 4.367564 9 N 9.345573 12.642430 13.318195 9.082508 10.162512 10 C 7.242133 5.818453 5.997607 4.001681 2.080302 11 C 6.591789 3.992519 5.048109 3.739291 1.346685 12 C 4.074724 2.992953 5.795909 2.416924 1.447609 13 C 4.022874 2.865364 4.881537 1.403364 2.477730 14 C 2.840871 2.976944 5.884976 2.438744 3.838876 15 C 3.721918 3.834923 5.632897 2.919276 5.023957 16 C 1.735999 4.167894 7.189359 2.963319 4.262913 17 C 1.717763 6.240394 9.564616 5.028943 5.927998 18 C 2.540231 6.274857 8.846408 4.134955 5.338598 19 C 8.191043 11.527653 12.410920 8.052570 9.166228 20 C 3.985398 7.570122 9.576349 4.820778 6.047592 21 C 4.698849 8.635694 10.918528 6.137250 7.033895 22 C 6.073530 9.870021 11.737649 7.027418 7.944477 23 C 6.757352 10.156369 11.348652 6.831150 7.990452 24 C 6.293083 9.273983 10.065187 5.680237 7.137448 25 C 4.977056 7.951037 9.106331 4.542174 6.114357 26 C 5.237166 2.370959 3.619282 2.352255 2.969697 27 C 6.417423 3.622727 2.345928 2.645530 3.586041 28 C 7.574522 4.074474 1.341555 4.031444 4.587734 29 C 7.795271 3.615827 2.347506 4.941598 5.063325 30 C 6.859032 2.344670 3.606016 4.790957 4.645052 31 C 5.539313 1.354691 4.061545 3.675827 3.635077 32 H 8.040289 6.892404 6.634583 4.726612 3.121391 33 H 6.752768 3.380697 4.819849 4.219682 2.135455 34 H 4.197040 4.772954 5.746888 0.973076 3.156186 35 H 2.829446 2.244551 6.199526 3.356616 4.129590 36 H 2.454710 7.142774 10.642163 6.093048 6.854610 37 H 4.420110 8.620820 11.417242 6.629218 7.276888 38 H 6.774695 10.722903 12.777700 8.047469 8.791820 39 H 7.120377 9.736891 9.936255 5.870939 7.470595 40 H 4.915590 7.350751 8.112027 3.693113 5.618181 41 H 6.585800 4.512556 2.588095 2.256526 3.704497 42 H 8.827937 4.507056 2.584959 5.983988 6.025385 43 H 7.278143 2.555346 4.507364 5.757015 5.377804 44 H 4.105827 2.295230 6.118574 3.357970 2.080316 45 H 3.526833 3.832186 6.739248 2.715679 2.044149 46 H 4.207863 4.675079 5.556788 2.570021 5.122943 47 H 3.481006 4.404512 6.601881 3.911973 5.939083 48 H 4.616966 3.535661 4.887086 3.293609 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447664 6.414604 0.000000 9 N 9.190205 11.290168 7.630519 0.000000 10 C 1.319282 1.359562 5.732022 9.979202 0.000000 11 C 2.202630 1.318566 5.645627 11.345982 2.086793 12 C 2.430018 3.601010 3.344908 10.006732 3.469656 13 C 3.282671 4.356646 2.974071 10.027450 4.252449 14 C 4.607000 5.853979 2.479453 10.053551 5.703581 15 C 5.700241 6.844383 3.167951 10.355522 6.711071 16 C 4.724335 6.413996 1.300721 8.886790 5.983579 17 C 6.065102 8.057233 2.307928 7.753767 7.382679 18 C 5.265419 7.373962 1.381142 6.861435 6.570146 19 C 8.260968 10.415277 6.489955 1.157538 9.132991 20 C 5.649296 7.878219 2.466404 5.387165 6.875790 21 C 6.560141 8.810353 3.730928 4.830874 7.750893 22 C 7.282466 9.536644 4.876414 3.507834 8.368207 23 C 7.200798 9.415361 5.083659 2.596174 8.190256 24 C 6.378859 8.546142 4.250992 3.510431 7.362605 25 C 5.547836 7.735217 2.869658 4.834082 6.661051 26 C 3.987760 4.264529 4.440457 11.389595 4.582997 27 C 4.332535 4.299986 5.227952 11.612542 4.652991 28 C 5.402595 4.840033 6.576725 12.943877 5.477688 29 C 6.096998 5.319729 7.230972 14.001162 6.166678 30 C 5.857419 5.287011 6.687477 13.824787 6.113182 31 C 4.870287 4.779175 5.350015 12.580565 5.370585 32 H 2.098774 2.151100 6.358165 9.699317 1.080449 33 H 3.230766 2.148938 6.126418 12.281213 3.148186 34 H 3.150511 4.899655 2.014176 8.194380 4.260274 35 H 5.106709 6.113585 3.321534 10.946373 6.145230 36 H 6.940889 8.957817 3.350043 7.703747 8.247755 37 H 6.925685 9.130275 4.066798 5.637160 8.143782 38 H 8.114084 10.352546 5.836259 3.484154 9.172006 39 H 6.637128 8.692236 4.894429 3.489060 7.496933 40 H 5.131456 7.207579 2.519780 5.651058 6.214348 41 H 4.121605 4.356217 4.998768 10.840694 4.443334 42 H 7.034675 6.027898 8.306537 15.012987 6.976966 43 H 6.654333 5.975693 7.432193 14.712754 6.891139 44 H 3.260155 3.978144 4.038435 10.910311 4.128315 45 H 2.507678 4.192817 2.725452 9.139225 3.744959 46 H 5.566477 6.846297 2.972447 9.619716 6.560271 47 H 6.612986 7.848079 3.467474 10.531974 7.687564 48 H 6.029062 6.828490 4.172808 11.314971 6.890319 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333021 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823529 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956351 2.519632 1.506444 2.483365 17 C 7.213121 4.762209 4.813491 3.913986 4.678854 18 C 6.667163 4.353037 4.272872 3.670875 4.347061 19 C 10.385691 8.933521 8.947001 8.926929 9.259625 20 C 7.386336 5.330582 5.292678 4.938317 5.478909 21 C 8.372711 6.360329 6.527320 6.144204 6.769032 22 C 9.256053 7.441151 7.598468 7.344074 7.883137 23 C 9.257056 7.635339 7.636891 7.540430 7.922616 24 C 8.374776 6.804553 6.617284 6.602956 6.862154 25 C 7.393708 5.607262 5.359714 5.239839 5.551390 26 C 3.205036 2.505160 1.524030 2.531367 3.009601 27 C 3.569657 3.563510 2.535950 3.625587 3.681190 28 C 4.204100 4.693594 3.806596 4.771750 4.692898 29 C 4.523413 5.049162 4.346902 5.122644 5.146819 30 C 4.235864 4.365413 3.842878 4.415225 4.688499 31 C 3.582368 3.090257 2.554042 3.111854 3.648931 32 H 3.129744 4.454817 5.178720 6.607734 7.554660 33 H 1.081590 2.861300 3.526440 4.816830 5.837192 34 H 4.286241 2.623746 1.931511 2.535159 3.104356 35 H 4.894163 2.767987 2.165905 1.093312 2.160812 36 H 8.138267 5.720025 5.871747 4.950026 5.679503 37 H 8.608136 6.503343 6.806549 6.303174 7.046141 38 H 10.094324 8.299884 8.557979 8.275947 8.865304 39 H 8.629179 7.271605 6.968797 7.084550 7.205240 40 H 6.840873 5.127872 4.648346 4.614640 4.772311 41 H 3.862391 3.811517 2.736678 3.877046 3.824734 42 H 5.346663 6.093769 5.429759 6.175058 6.117194 43 H 4.899811 5.042317 4.687668 5.084943 5.405494 44 H 2.747938 1.091580 2.187543 2.818091 4.240467 45 H 3.314354 1.091654 2.179215 2.761387 4.184372 46 H 5.982361 4.193080 2.765703 2.163124 1.091755 47 H 6.787211 4.713365 3.502533 2.171118 1.092226 48 H 5.787522 4.240469 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861347 6.237162 5.763762 10.335504 6.785591 27 C 4.890111 7.258674 6.596396 10.621768 7.433171 28 C 6.140459 8.542987 7.946293 11.971169 8.814870 29 C 6.575291 8.973357 8.565769 12.989018 9.583415 30 C 5.852852 8.173777 7.947287 12.763688 9.096321 31 C 4.503860 6.807993 6.584597 11.500514 7.753972 32 H 6.773947 7.998796 7.095068 8.946406 7.191441 33 H 5.693390 7.603797 7.196350 11.290253 8.066542 34 H 2.520430 4.276873 3.260448 7.141404 3.854666 35 H 2.120298 4.255843 4.327321 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023581 2.683425 4.600161 2.149240 41 H 4.929686 7.190508 6.351822 9.893569 7.003710 42 H 7.640946 10.040318 9.644299 14.015374 10.657398 43 H 6.484590 8.710028 8.627453 13.633678 9.850299 44 H 3.350856 5.077153 4.945566 9.820729 6.065273 45 H 2.564656 3.917623 3.498758 8.054218 4.423644 46 H 2.756095 4.794457 4.178838 8.560490 5.074237 47 H 2.696592 4.495732 4.397929 9.428050 5.583086 48 H 3.437422 5.712134 5.401736 10.235160 6.524640 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093789 9.061959 7.971366 6.754732 27 C 8.751024 9.672305 9.444915 8.241367 7.146401 28 C 10.132824 11.058621 10.814645 9.593381 8.518181 29 C 10.859756 11.884549 11.769893 10.607424 9.452316 30 C 10.304332 11.425938 11.472130 10.405697 9.165782 31 C 8.940046 10.082328 10.183054 9.164755 7.896092 32 H 7.982273 8.432846 8.146318 7.365748 6.854287 33 H 9.077828 10.047910 10.109714 9.213169 8.150514 34 H 5.174314 6.057491 5.889046 4.773840 3.597139 35 H 6.796319 8.068480 8.396098 7.547152 6.170820 36 H 2.925988 4.245393 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149834 8.788601 7.530013 6.536117 42 H 11.939417 12.954795 12.814473 11.632909 10.497720 43 H 11.007513 12.181127 12.313528 11.296712 10.024920 44 H 7.008701 8.169680 8.492702 7.736804 6.502461 45 H 5.355999 6.449643 6.740563 6.029468 4.845844 46 H 6.431653 7.417005 7.286530 6.129595 4.898076 47 H 6.784142 7.936641 8.077182 7.109213 5.797266 48 H 7.829243 8.930221 8.921011 7.809517 6.527319 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554561 5.485341 6.280392 7.059702 7.113811 33 H 3.026863 3.487268 3.855180 3.856283 3.435114 34 H 3.200808 3.615168 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018361 4.062289 36 H 7.287992 8.332389 9.610020 10.006611 9.160410 37 H 8.325714 9.172170 10.535249 11.145495 10.466500 38 H 10.066369 10.689633 12.075829 12.870024 12.364827 39 H 8.212251 8.300857 9.605833 10.714757 10.652798 40 H 5.947428 6.223844 7.576547 8.563059 8.369569 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975056 4.899993 4.950434 4.019815 45 H 3.456555 4.470873 5.687098 6.109393 5.412456 46 H 3.350324 3.701518 4.811673 5.527904 5.299257 47 H 4.010481 4.736433 5.665495 5.999399 5.443903 48 H 2.669618 3.181068 3.946566 4.291778 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409414 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436317 4.886844 4.869224 0.000000 35 H 2.792341 7.124761 4.744677 3.536191 0.000000 36 H 7.799153 8.818173 8.532613 5.316175 5.198978 37 H 9.084517 8.445259 9.245017 5.701576 6.801166 38 H 11.008115 9.197400 10.888869 7.080186 8.937886 39 H 9.483502 7.405285 9.496140 5.052346 8.091735 40 H 7.155473 6.468745 7.561455 2.809100 5.629088 41 H 3.371488 5.128957 4.060072 3.180577 4.515075 42 H 3.388359 7.822359 4.617680 6.935595 6.025901 43 H 2.133850 7.911397 3.967271 6.558013 4.529555 44 H 2.788525 5.163078 2.713094 3.618786 2.592110 45 H 4.095021 4.590949 3.806561 2.511061 3.091576 46 H 4.293507 7.293232 6.157290 2.655536 3.062374 47 H 4.447099 8.529563 6.765446 3.931334 2.517696 48 H 3.119440 7.773451 5.643883 3.749568 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877222 10.190180 7.484678 5.566172 42 H 11.068922 12.228628 13.944416 11.701687 9.589300 43 H 9.644341 11.083470 13.086462 11.598466 9.273431 44 H 5.964873 7.004248 8.971400 8.267042 6.075235 45 H 4.825003 5.460593 7.270241 6.604275 4.538341 46 H 5.807136 6.867420 8.445328 6.357586 4.010974 47 H 5.388795 6.974137 8.871873 7.525325 5.128705 48 H 6.710649 8.108240 9.922747 8.076006 5.683256 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947205 4.492618 0.000000 45 H 4.550988 7.164389 6.059834 1.779224 0.000000 46 H 3.530335 6.492393 6.135798 4.755699 4.369866 47 H 4.901908 6.921627 6.028562 4.926378 4.844846 48 H 3.519748 5.195810 4.634680 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925594233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3092 1478. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000268 -0.000004255 -0.000002085 2 9 -0.000001158 -0.000001832 -0.000000563 3 9 0.000001996 0.000004333 0.000001497 4 8 0.000000778 0.000001220 0.000000287 5 7 -0.000003065 0.000001237 0.000001251 6 7 -0.000002675 0.000001648 0.000001932 7 7 -0.000004243 0.000003025 0.000002948 8 7 0.000000872 -0.000001399 -0.000000957 9 7 0.000001169 0.000001532 0.000000364 10 6 -0.000003695 0.000003490 0.000002654 11 6 -0.000003334 0.000001909 0.000002009 12 6 -0.000002021 -0.000000559 0.000000409 13 6 -0.000000117 0.000000087 0.000000151 14 6 0.000001051 -0.000001530 -0.000000964 15 6 0.000002803 -0.000001126 -0.000001404 16 6 0.000000204 -0.000002164 -0.000001383 17 6 -0.000000088 -0.000003862 -0.000001935 18 6 0.000000289 -0.000002239 -0.000001044 19 6 0.000001136 0.000000855 0.000000142 20 6 0.000000565 -0.000001412 -0.000000816 21 6 -0.000000168 -0.000002208 -0.000001023 22 6 0.000000019 -0.000001440 -0.000000757 23 6 0.000000859 0.000000114 -0.000000179 24 6 0.000001593 0.000000884 -0.000000096 25 6 0.000001569 0.000000064 -0.000000416 26 6 0.000000221 0.000000700 0.000000255 27 6 0.000001181 0.000002180 0.000000713 28 6 0.000001077 0.000002839 0.000001050 29 6 0.000000607 0.000001879 0.000000685 30 6 -0.000000157 0.000000250 0.000000229 31 6 -0.000000484 -0.000000176 -0.000000087 32 1 -0.000004056 0.000004146 0.000003321 33 1 -0.000003463 0.000001311 0.000001771 34 1 0.000000673 0.000000852 0.000000212 35 1 0.000000326 -0.000002464 -0.000001326 36 1 -0.000000216 -0.000004849 -0.000002313 37 1 -0.000000868 -0.000003396 -0.000001426 38 1 -0.000000560 -0.000002057 -0.000000841 39 1 0.000002319 0.000002094 0.000000317 40 1 0.000002018 0.000000738 -0.000000321 41 1 0.000001502 0.000003019 0.000001041 42 1 0.000000732 0.000002348 0.000000964 43 1 -0.000000714 -0.000000530 -0.000000013 44 1 -0.000002609 -0.000001249 0.000000142 45 1 -0.000002184 -0.000000792 0.000000354 46 1 0.000003451 -0.000000203 -0.000001168 47 1 0.000003484 -0.000002241 -0.000002203 48 1 0.000003113 -0.000000773 -0.000001379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004849 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000078 Search for a local minimum. Step number 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 54 DE= -2.36D-11 DEPred=-7.19D-12 R= 3.29D+00 Trust test= 3.29D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00279 0.00368 0.00482 0.00699 Eigenvalues --- 0.01002 0.01062 0.01251 0.01310 0.01643 Eigenvalues --- 0.01690 0.01814 0.01923 0.02100 0.02107 Eigenvalues --- 0.02153 0.02161 0.02191 0.02200 0.02201 Eigenvalues --- 0.02211 0.02218 0.02225 0.02232 0.02242 Eigenvalues --- 0.02254 0.02266 0.02272 0.02294 0.02443 Eigenvalues --- 0.02486 0.02587 0.03027 0.03568 0.04589 Eigenvalues --- 0.04875 0.05009 0.05409 0.05563 0.05669 Eigenvalues --- 0.05702 0.05923 0.06545 0.06815 0.07045 Eigenvalues --- 0.07720 0.08271 0.08507 0.09499 0.12684 Eigenvalues --- 0.15029 0.15459 0.15904 0.15944 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16014 0.16038 0.16165 0.16847 0.17315 Eigenvalues --- 0.18950 0.19595 0.21303 0.22015 0.22077 Eigenvalues --- 0.22813 0.22945 0.23433 0.23648 0.24173 Eigenvalues --- 0.24611 0.24831 0.24896 0.24970 0.24998 Eigenvalues --- 0.25255 0.25365 0.25954 0.26380 0.27215 Eigenvalues --- 0.28711 0.29246 0.29596 0.30543 0.31599 Eigenvalues --- 0.33029 0.33270 0.34230 0.34536 0.34567 Eigenvalues --- 0.34650 0.34731 0.34995 0.35380 0.35488 Eigenvalues --- 0.35503 0.35540 0.35548 0.35591 0.35626 Eigenvalues --- 0.35709 0.35873 0.36154 0.36288 0.37251 Eigenvalues --- 0.38474 0.38985 0.40336 0.42528 0.42620 Eigenvalues --- 0.43144 0.43632 0.45809 0.46019 0.46616 Eigenvalues --- 0.46931 0.47014 0.47351 0.47610 0.47928 Eigenvalues --- 0.48084 0.49154 0.49724 0.50749 0.52621 Eigenvalues --- 0.53058 0.53962 0.54328 0.56339 0.60012 Eigenvalues --- 0.64760 0.67453 1.29689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.26454826D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62561389D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -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 0.000264 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.468123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963140 7.935237 6.652527 2 9 0 -2.032127 10.792554 2.892825 3 9 0 2.331550 9.568329 -0.072455 4 8 0 1.107697 8.410897 4.417656 5 7 0 1.139577 11.153881 5.063900 6 7 0 2.169586 10.877948 5.888349 7 7 0 2.735934 12.511911 4.433109 8 7 0 -0.479085 7.355669 6.488456 9 7 0 3.707025 4.240093 12.055724 10 6 0 3.099805 11.716780 5.474153 11 6 0 1.497508 12.123505 4.200606 12 6 0 -0.086627 10.387385 5.130824 13 6 0 -0.046789 9.169959 4.171860 14 6 0 -1.327746 8.298831 4.358221 15 6 0 -1.293919 7.069413 3.440523 16 6 0 -1.458084 7.853051 5.791283 17 6 0 -2.195110 7.250863 8.028198 18 6 0 -0.874509 7.014118 7.766945 19 6 0 2.935970 4.712588 11.333147 20 6 0 0.108777 6.431310 8.698235 21 6 0 -0.140753 6.387473 10.075646 22 6 0 0.780833 5.822394 10.942788 23 6 0 1.975706 5.298408 10.436272 24 6 0 2.241114 5.346031 9.063880 25 6 0 1.310371 5.910175 8.204071 26 6 0 0.049452 9.668486 2.734892 27 6 0 1.164467 9.370406 1.952914 28 6 0 1.249254 9.868034 0.661427 29 6 0 0.262435 10.663479 0.101315 30 6 0 -0.854617 10.967645 0.872852 31 6 0 -0.938850 10.468356 2.161506 32 1 0 4.072585 11.761434 5.942208 33 1 0 0.829829 12.506576 3.440804 34 1 0 1.008749 8.009119 5.298372 35 1 0 -2.196721 8.914542 4.111010 36 1 0 -2.751904 7.043243 8.929659 37 1 0 -1.053371 6.814352 10.477940 38 1 0 0.587650 5.791432 12.009066 39 1 0 3.170198 4.940039 8.680012 40 1 0 1.505382 5.945489 7.138524 41 1 0 1.961449 8.760597 2.358353 42 1 0 0.373068 11.032139 -0.911277 43 1 0 -1.659550 11.585376 0.492322 44 1 0 -0.930291 11.037334 4.891358 45 1 0 -0.179715 10.045051 6.163224 46 1 0 -0.400998 6.477147 3.649905 47 1 0 -2.177275 6.448368 3.604671 48 1 0 -1.274149 7.375562 2.392158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813149 0.000000 3 F 8.713559 5.416022 0.000000 4 O 4.668256 4.225624 4.795682 0.000000 5 N 5.451211 3.860549 5.506080 2.818263 0.000000 6 N 5.965601 5.160896 6.105123 3.062170 1.347877 7 N 7.638797 5.297459 5.397065 4.412450 2.188721 8 N 2.556041 5.210823 7.472689 2.814178 4.367590 9 N 9.345573 12.642442 13.318212 9.082521 10.162571 10 C 7.242095 5.818434 5.997576 4.001692 2.080302 11 C 6.591729 3.992499 5.048128 3.739321 1.346686 12 C 4.074671 2.992954 5.795908 2.416924 1.447609 13 C 4.022853 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884978 2.438744 3.838877 15 C 3.721951 3.834933 5.632906 2.919269 5.023957 16 C 1.735999 4.167885 7.189362 2.963322 4.262911 17 C 1.717763 6.240368 9.564616 5.028939 5.927964 18 C 2.540230 6.274848 8.846412 4.134957 5.338599 19 C 8.191042 11.527663 12.410935 8.052582 9.166283 20 C 3.985398 7.570120 9.576358 4.820785 6.047613 21 C 4.698850 8.635680 10.918521 6.137241 7.033882 22 C 6.073531 9.870012 11.737646 7.027413 7.944481 23 C 6.757351 10.156376 11.348666 6.831162 7.990498 24 C 6.293081 9.274003 10.065218 5.680267 7.137531 25 C 4.977054 7.951054 9.106360 4.542206 6.114434 26 C 5.237148 2.370959 3.619282 2.352255 2.969689 27 C 6.417414 3.622727 2.345928 2.645531 3.586033 28 C 7.574513 4.074474 1.341555 4.031444 4.587723 29 C 7.795256 3.615827 2.347506 4.941599 5.063312 30 C 6.859009 2.344670 3.606016 4.790957 4.645038 31 C 5.539288 1.354691 4.061545 3.675828 3.635065 32 H 8.040259 6.892385 6.634538 4.726617 3.121390 33 H 6.752697 3.380672 4.819902 4.219719 2.135454 34 H 4.197035 4.772955 5.746888 0.973076 3.156204 35 H 2.829442 2.244548 6.199521 3.356616 4.129592 36 H 2.454711 7.142743 10.642162 6.093042 6.854565 37 H 4.420112 8.620791 11.417220 6.629194 7.276838 38 H 6.774697 10.722887 12.777687 8.047456 8.791804 39 H 7.120375 9.736922 9.936301 5.870983 7.470711 40 H 4.915586 7.350781 8.112074 3.693171 5.618294 41 H 6.585797 4.512556 2.588095 2.256526 3.704493 42 H 8.827922 4.507056 2.584959 5.983989 6.025371 43 H 7.278116 2.555346 4.507364 5.757015 5.377790 44 H 4.105752 2.295233 6.118580 3.357970 2.080315 45 H 3.526782 3.832193 6.739244 2.715675 2.044150 46 H 4.207890 4.675093 5.556814 2.570018 5.122948 47 H 3.481061 4.404515 6.601887 3.911970 5.939084 48 H 4.616997 3.535680 4.887086 3.293592 5.219193 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447700 6.414642 0.000000 9 N 9.190285 11.290272 7.630518 0.000000 10 C 1.319282 1.359562 5.732064 9.979310 0.000000 11 C 2.202630 1.318566 5.645657 11.346058 2.086793 12 C 2.430019 3.601010 3.344920 10.006759 3.469656 13 C 3.282663 4.356655 2.974078 10.027462 4.252448 14 C 4.607001 5.853986 2.479451 10.053547 5.703585 15 C 5.700233 6.844395 3.167932 10.355490 6.711072 16 C 4.724342 6.414001 1.300721 8.886789 5.983588 17 C 6.065086 8.057202 2.307928 7.753767 7.382662 18 C 5.265436 7.373974 1.381142 6.861435 6.570168 19 C 8.261043 10.415372 6.489954 1.157538 9.133091 20 C 5.649335 7.878260 2.466404 5.387165 6.875839 21 C 6.560144 8.810352 3.730926 4.830874 7.750901 22 C 7.282487 9.536665 4.876413 3.507834 8.368237 23 C 7.200865 9.415442 5.083658 2.596174 8.190343 24 C 6.378967 8.546270 4.250993 3.510431 7.362740 25 C 5.547936 7.735329 2.869659 4.834082 6.661171 26 C 3.987738 4.264528 4.440463 11.389608 4.582981 27 C 4.332504 4.299992 5.227960 11.612557 4.652969 28 C 5.402559 4.840030 6.576731 12.943892 5.477657 29 C 6.096965 5.319713 7.230977 14.001178 6.166644 30 C 5.857393 5.286988 6.687481 13.824802 6.113152 31 C 4.870267 4.779157 5.350018 12.580579 5.370562 32 H 2.098774 2.151100 6.358211 9.699447 1.080449 33 H 3.230766 2.148938 6.126440 12.281279 3.148186 34 H 3.150523 4.899693 2.014186 8.194392 4.260301 35 H 5.106714 6.113583 3.321536 10.946376 6.145233 36 H 6.940863 8.957771 3.350043 7.703745 8.247725 37 H 6.925649 9.130224 4.066794 5.637160 8.143744 38 H 8.114083 10.352540 5.836257 3.484154 9.172010 39 H 6.637271 8.692411 4.894431 3.489060 7.497113 40 H 5.131594 7.207734 2.519783 5.651059 6.214509 41 H 4.121573 4.356237 4.998777 10.840709 4.443318 42 H 7.034640 6.027879 8.306542 15.013003 6.976929 43 H 6.654310 5.975663 7.432196 14.712768 6.891108 44 H 3.260158 3.978137 4.038436 10.910331 4.128314 45 H 2.507685 4.192816 2.725467 9.139247 3.744963 46 H 5.566469 6.846322 2.972418 9.619670 6.560278 47 H 6.612984 7.848089 3.467457 10.531940 7.687568 48 H 6.029043 6.828494 4.172790 11.314935 6.890307 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333033 1.550266 0.000000 14 C 4.757629 2.549382 1.560271 0.000000 15 C 5.823542 3.914539 2.549997 1.534530 0.000000 16 C 5.431626 2.956341 2.519629 1.506444 2.483367 17 C 7.213081 4.762169 4.813476 3.913986 4.678870 18 C 6.667165 4.353025 4.272869 3.670874 4.347056 19 C 10.385760 8.933545 8.947012 8.926925 9.259594 20 C 7.386362 5.330585 5.292681 4.938315 5.478893 21 C 8.372698 6.360306 6.527308 6.144200 6.769025 22 C 9.256060 7.441139 7.598461 7.344070 7.883123 23 C 9.257114 7.635358 7.636901 7.540427 7.922589 24 C 8.374876 6.804598 6.617309 6.602955 6.862117 25 C 7.393797 5.607305 5.359739 5.239838 5.551356 26 C 3.205043 2.505159 1.524030 2.531368 3.009608 27 C 3.569676 3.563508 2.535950 3.625589 3.681197 28 C 4.204113 4.693593 3.806596 4.771751 4.692908 29 C 4.523413 5.049162 4.346903 5.122645 5.146831 30 C 4.235853 4.365413 3.842878 4.415225 4.688511 31 C 3.582358 3.090258 2.554042 3.111854 3.648942 32 H 3.129744 4.454817 5.178717 6.607738 7.554658 33 H 1.081590 2.861298 3.526459 4.816835 5.837213 34 H 4.286275 2.623752 1.931512 2.535157 3.104340 35 H 4.894160 2.767993 2.165906 1.093312 2.160811 36 H 8.138213 5.719977 5.871730 4.950027 5.679526 37 H 8.608079 6.503292 6.806521 6.303167 7.046145 38 H 10.094307 8.299858 8.557964 8.275942 8.865295 39 H 8.629319 7.271672 6.968835 7.084550 7.205194 40 H 6.841002 5.127943 4.648391 4.614641 4.772263 41 H 3.862420 3.811515 2.736678 3.877048 3.824738 42 H 5.346662 6.093768 5.429759 6.175059 6.117206 43 H 4.899792 5.042318 4.687668 5.084943 5.405506 44 H 2.747929 1.091580 2.187542 2.818085 4.240466 45 H 3.314351 1.091654 2.179216 2.761393 4.184373 46 H 5.982387 4.193079 2.765708 2.163124 1.091755 47 H 6.787220 4.713365 3.502533 2.171118 1.092226 48 H 5.787532 4.240469 2.809557 2.172717 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026198 2.502235 3.721931 1.400517 22 C 5.972798 4.403589 3.774432 2.455334 2.420837 23 C 6.316093 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937723 3.764526 2.456348 2.420410 25 C 4.154595 3.757230 2.486658 3.723963 1.399860 26 C 3.861346 6.237150 5.763760 10.335516 6.785594 27 C 4.890114 7.258670 6.596399 10.621782 7.433177 28 C 6.140460 8.542982 7.946294 11.971184 8.814877 29 C 6.575289 8.973347 8.565767 12.989032 9.583419 30 C 5.852848 8.173761 7.947282 12.763700 9.096323 31 C 4.503854 6.807975 6.584592 11.500526 7.753973 32 H 6.773960 7.998788 7.095098 8.946527 7.191501 33 H 5.693381 7.603746 7.196343 11.290312 8.066558 34 H 2.520433 4.276870 3.260452 7.141415 3.854673 35 H 2.120298 4.255842 4.327322 9.806130 5.703016 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817410 2.737763 2.724223 4.589513 2.159782 38 H 6.862661 5.071588 4.650640 2.671212 3.405930 39 H 6.184770 5.878035 4.636286 2.673148 3.405366 40 H 3.773060 4.023576 2.683424 4.600162 2.149239 41 H 4.929690 7.190509 6.351828 9.893583 7.003719 42 H 7.640944 10.040309 9.644298 14.015388 10.657402 43 H 6.484583 8.710009 8.627446 13.633689 9.850299 44 H 3.350835 5.077096 4.945542 9.820745 6.065265 45 H 2.564650 3.917580 3.498745 8.054238 4.423645 46 H 2.756092 4.794468 4.178824 8.560446 5.074211 47 H 2.696598 4.495765 4.397931 9.428019 5.583075 48 H 3.437423 5.712150 5.401730 10.235126 6.524623 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042878 9.093783 9.061969 7.971391 6.754757 27 C 8.751015 9.672300 9.444927 8.241395 7.146430 28 C 10.132815 11.058616 10.814657 9.593410 8.518208 29 C 10.859746 11.884544 11.769904 10.607450 9.452340 30 C 10.304319 11.425931 11.472139 10.405721 9.165803 31 C 8.940033 10.082320 10.183062 9.164778 7.896114 32 H 7.982291 8.432889 8.146423 7.365902 6.854421 33 H 9.077807 10.047907 10.109762 9.213257 8.150591 34 H 5.174306 6.057487 5.889056 4.773868 3.597170 35 H 6.796320 8.068481 8.396101 7.547156 6.170824 36 H 2.925992 4.245396 5.259717 5.275298 4.279298 37 H 1.084867 2.136438 3.387496 3.874166 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393386 2.146543 1.083821 41 H 8.343116 9.149831 8.788614 7.530044 6.536148 42 H 11.939406 12.954789 12.814484 11.632935 10.497744 43 H 11.007499 12.181119 12.313537 11.296734 10.024940 44 H 7.008668 8.169661 8.492713 7.736840 6.502492 45 H 5.355972 6.449629 6.740578 6.029511 4.845886 46 H 6.431635 7.416978 7.286490 6.129544 4.898028 47 H 6.784147 7.936637 8.077155 7.109168 5.797224 48 H 7.829233 8.930204 8.920980 7.809477 6.527284 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554539 5.485310 6.280351 7.059659 7.113774 33 H 3.026889 3.487314 3.855225 3.856311 3.435119 34 H 3.200808 3.615167 5.001466 5.883198 5.640056 35 H 2.739968 4.020295 4.968250 5.018355 4.062283 36 H 7.287978 8.332383 9.610013 10.006598 9.160391 37 H 8.325688 9.172147 10.535226 11.145469 10.466473 38 H 10.066354 10.689619 12.075815 12.870009 12.364812 39 H 8.212290 8.300901 9.605876 10.714798 10.652836 40 H 5.947471 6.223892 7.576592 8.563099 8.369605 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735687 3.975061 4.899999 4.950442 4.019822 45 H 3.456555 4.470870 5.687095 6.109394 5.412458 46 H 3.350342 3.701541 4.811698 5.527930 5.299279 47 H 4.010485 4.736438 5.665501 5.999404 5.443907 48 H 2.669622 3.181066 3.946569 4.291789 3.922672 31 32 33 34 35 31 C 0.000000 32 H 6.409387 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436318 4.886869 4.869259 0.000000 35 H 2.792337 7.124765 4.744670 3.536192 0.000000 36 H 7.799132 8.818153 8.532546 5.316171 5.198977 37 H 9.084489 8.445229 9.244952 5.701556 6.801165 38 H 11.008100 9.197415 10.888843 7.080175 8.937887 39 H 9.483538 7.405491 9.496267 5.052386 8.091740 40 H 7.155509 6.468920 7.561571 2.809159 5.629092 41 H 3.371488 5.128931 4.060126 3.180576 4.515073 42 H 3.388359 7.822312 4.617706 6.935595 6.025894 43 H 2.133850 7.911360 3.967262 6.558014 4.529548 44 H 2.788530 5.163078 2.713079 3.618788 2.592110 45 H 4.095024 4.590955 3.806554 2.511062 3.091593 46 H 4.293526 7.293235 6.157326 2.655516 3.062374 47 H 4.447103 8.529566 6.765457 3.931325 2.517692 48 H 3.119455 7.773434 5.643906 3.749545 2.484764 36 37 38 39 40 36 H 0.000000 37 H 2.309671 0.000000 38 H 4.711942 2.466508 0.000000 39 H 6.289441 4.958238 4.298490 0.000000 40 H 4.747390 4.295793 4.958644 2.481678 0.000000 41 H 8.267228 8.877201 10.190167 7.484724 5.566225 42 H 11.068909 12.228603 13.944401 11.701728 9.589340 43 H 9.644317 11.083442 13.086446 11.598501 9.273463 44 H 5.964806 7.004187 8.971366 8.267099 6.075290 45 H 4.824953 5.460537 7.270212 6.604338 4.538410 46 H 5.807153 6.867413 8.445306 6.357524 4.010911 47 H 5.388837 6.974162 8.871878 7.525264 5.128641 48 H 6.710671 8.108240 9.922735 8.075957 5.683211 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467864 5.947213 4.492625 0.000000 45 H 4.550983 7.164390 6.059838 1.779224 0.000000 46 H 3.530354 6.492419 6.135819 4.755698 4.369860 47 H 4.901913 6.921632 6.028566 4.926372 4.844850 48 H 3.519738 5.195822 4.634700 4.446663 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367032 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922135407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000015 0.000019 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3494 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2216 1142. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000037 -0.000004360 -0.000002094 2 9 -0.000001198 -0.000001773 -0.000000533 3 9 0.000001984 0.000004327 0.000001495 4 8 0.000000758 0.000001248 0.000000393 5 7 -0.000003174 0.000001121 0.000001542 6 7 -0.000002872 0.000002144 0.000001815 7 7 -0.000003715 0.000002857 0.000002914 8 7 0.000000732 -0.000001192 -0.000000974 9 7 0.000001124 0.000001607 0.000000292 10 6 -0.000003586 0.000003427 0.000002796 11 6 -0.000003726 0.000001624 0.000002038 12 6 -0.000001824 -0.000000421 0.000000339 13 6 -0.000000258 0.000000066 -0.000000049 14 6 0.000001124 -0.000001436 -0.000001000 15 6 0.000002768 -0.000001126 -0.000001414 16 6 0.000000692 -0.000002333 -0.000001203 17 6 -0.000000048 -0.000003918 -0.000001864 18 6 0.000000421 -0.000002245 -0.000001240 19 6 0.000001172 0.000000787 0.000000217 20 6 0.000000609 -0.000001458 -0.000000893 21 6 -0.000000135 -0.000002263 -0.000001080 22 6 0.000000030 -0.000001512 -0.000000816 23 6 0.000000888 0.000000118 -0.000000230 24 6 0.000001585 0.000000968 0.000000023 25 6 0.000001404 0.000000171 -0.000000395 26 6 0.000000309 0.000000572 0.000000174 27 6 0.000001005 0.000002192 0.000000843 28 6 0.000001028 0.000002850 0.000001048 29 6 0.000000745 0.000001843 0.000000669 30 6 -0.000000227 0.000000264 0.000000286 31 6 -0.000000375 -0.000000301 -0.000000060 32 1 -0.000004044 0.000004173 0.000003322 33 1 -0.000003520 0.000001393 0.000001632 34 1 0.000000629 0.000000846 0.000000206 35 1 0.000000342 -0.000002389 -0.000001326 36 1 -0.000000289 -0.000004845 -0.000002303 37 1 -0.000000931 -0.000003449 -0.000001417 38 1 -0.000000586 -0.000002108 -0.000000846 39 1 0.000002338 0.000002158 0.000000326 40 1 0.000002054 0.000000782 -0.000000283 41 1 0.000001486 0.000003042 0.000001000 42 1 0.000000720 0.000002360 0.000000944 43 1 -0.000000734 -0.000000500 -0.000000039 44 1 -0.000002637 -0.000001224 0.000000166 45 1 -0.000002133 -0.000000865 0.000000282 46 1 0.000003441 -0.000000183 -0.000001163 47 1 0.000003481 -0.000002270 -0.000002194 48 1 0.000003105 -0.000000769 -0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004845 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000080 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 55 DE= 5.64D-11 DEPred=-4.47D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00269 0.00293 0.00386 0.00697 Eigenvalues --- 0.00998 0.01111 0.01244 0.01336 0.01638 Eigenvalues --- 0.01684 0.01814 0.01924 0.02100 0.02104 Eigenvalues --- 0.02153 0.02160 0.02191 0.02200 0.02204 Eigenvalues --- 0.02210 0.02220 0.02226 0.02231 0.02238 Eigenvalues --- 0.02251 0.02267 0.02273 0.02296 0.02449 Eigenvalues --- 0.02487 0.02574 0.03024 0.03570 0.04540 Eigenvalues --- 0.04863 0.04994 0.05433 0.05565 0.05670 Eigenvalues --- 0.05742 0.05939 0.06547 0.06893 0.07197 Eigenvalues --- 0.07901 0.08269 0.08573 0.09583 0.12755 Eigenvalues --- 0.15080 0.15475 0.15932 0.15943 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16006 Eigenvalues --- 0.16019 0.16036 0.16183 0.16864 0.17237 Eigenvalues --- 0.18923 0.20028 0.21394 0.22019 0.22038 Eigenvalues --- 0.22745 0.22963 0.23453 0.23691 0.24212 Eigenvalues --- 0.24615 0.24832 0.24905 0.24975 0.24999 Eigenvalues --- 0.25246 0.25456 0.25970 0.26533 0.27146 Eigenvalues --- 0.29037 0.29262 0.29651 0.30543 0.31590 Eigenvalues --- 0.33233 0.33427 0.34232 0.34558 0.34571 Eigenvalues --- 0.34652 0.34725 0.35009 0.35392 0.35489 Eigenvalues --- 0.35507 0.35548 0.35552 0.35592 0.35627 Eigenvalues --- 0.35717 0.35927 0.36176 0.36297 0.37372 Eigenvalues --- 0.38483 0.39076 0.40365 0.42522 0.42635 Eigenvalues --- 0.43176 0.43700 0.45810 0.46002 0.46611 Eigenvalues --- 0.46925 0.47112 0.47353 0.47706 0.47972 Eigenvalues --- 0.48089 0.49488 0.49952 0.50810 0.52519 Eigenvalues --- 0.53061 0.53979 0.54372 0.56449 0.60082 Eigenvalues --- 0.64787 0.68359 1.29799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.15226830D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53145 0.46855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 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-0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 -0.00000 0.00000 -3.13488 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 -0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 -0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D114 -0.00089 0.00000 -0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 0.00000 3.13042 D122 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 -0.00000 0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.129498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963154 7.935200 6.652516 2 9 0 -2.032124 10.792568 2.892830 3 9 0 2.331541 9.568318 -0.072459 4 8 0 1.107690 8.410891 4.417653 5 7 0 1.139588 11.153871 5.063904 6 7 0 2.169593 10.877930 5.888356 7 7 0 2.735961 12.511881 4.433110 8 7 0 -0.479088 7.355679 6.488458 9 7 0 3.707041 4.240135 12.055731 10 6 0 3.099822 11.716751 5.474158 11 6 0 1.497531 12.123487 4.200606 12 6 0 -0.086622 10.387384 5.130826 13 6 0 -0.046793 9.169960 4.171861 14 6 0 -1.327753 8.298839 4.358223 15 6 0 -1.293940 7.069425 3.440518 16 6 0 -1.458090 7.853049 5.791283 17 6 0 -2.195122 7.250827 8.028187 18 6 0 -0.874514 7.014109 7.766942 19 6 0 2.935982 4.712621 11.333152 20 6 0 0.108775 6.431311 8.698234 21 6 0 -0.140766 6.387453 10.075642 22 6 0 0.780824 5.822384 10.942785 23 6 0 1.975713 5.298430 10.436275 24 6 0 2.241133 5.346075 9.063886 25 6 0 1.310386 5.910208 8.204075 26 6 0 0.049448 9.668486 2.734893 27 6 0 1.164460 9.370401 1.952913 28 6 0 1.249248 9.868029 0.661426 29 6 0 0.262433 10.663482 0.101316 30 6 0 -0.854615 10.967654 0.872856 31 6 0 -0.938850 10.468363 2.161509 32 1 0 4.072601 11.761397 5.942215 33 1 0 0.829858 12.506562 3.440802 34 1 0 1.008742 8.009116 5.298371 35 1 0 -2.196726 8.914557 4.111020 36 1 0 -2.751918 7.043191 8.929642 37 1 0 -1.053397 6.814307 10.477932 38 1 0 0.587632 5.791405 12.009061 39 1 0 3.170229 4.940108 8.680022 40 1 0 1.505406 5.945538 7.138530 41 1 0 1.961439 8.760586 2.358350 42 1 0 0.373067 11.032142 -0.911276 43 1 0 -1.659545 11.585390 0.492328 44 1 0 -0.930281 11.037341 4.891360 45 1 0 -0.179713 10.045049 6.163225 46 1 0 -0.401018 6.477156 3.649889 47 1 0 -2.177296 6.448382 3.604670 48 1 0 -1.274177 7.375580 2.392155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813171 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668262 4.225625 4.795681 0.000000 5 N 5.451241 3.860552 5.506083 2.818262 0.000000 6 N 5.965626 5.160900 6.105131 3.062171 1.347877 7 N 7.638828 5.297465 5.397061 4.412440 2.188721 8 N 2.556041 5.210822 7.472686 2.814173 4.367577 9 N 9.345573 12.642434 13.318203 9.082514 10.162539 10 C 7.242122 5.818439 5.997581 4.001688 2.080302 11 C 6.591762 3.992504 5.048123 3.739312 1.346685 12 C 4.074701 2.992955 5.795908 2.416925 1.447609 13 C 4.022866 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838876 15 C 3.721932 3.834928 5.632902 2.919272 5.023957 16 C 1.735999 4.167891 7.189361 2.963321 4.262914 17 C 1.717763 6.240384 9.564617 5.028943 5.927986 18 C 2.540230 6.274853 8.846411 4.134957 5.338601 19 C 8.191042 11.527657 12.410927 8.052576 9.166254 20 C 3.985398 7.570121 9.576354 4.820782 6.047603 21 C 4.698850 8.635685 10.918524 6.137245 7.033887 22 C 6.073531 9.870015 11.737647 7.027415 7.944477 23 C 6.757352 10.156371 11.348659 6.831156 7.990473 24 C 6.293082 9.273993 10.065203 5.680252 7.137489 25 C 4.977054 7.951046 9.106347 4.542190 6.114397 26 C 5.237159 2.370959 3.619282 2.352255 2.969691 27 C 6.417420 3.622727 2.345928 2.645530 3.586036 28 C 7.574518 4.074474 1.341556 4.031444 4.587726 29 C 7.795265 3.615827 2.347506 4.941598 5.063316 30 C 6.859022 2.344670 3.606016 4.790957 4.645042 31 C 5.539303 1.354691 4.061545 3.675828 3.635069 32 H 8.040284 6.892390 6.634545 4.726614 3.121391 33 H 6.752733 3.380679 4.819889 4.219710 2.135455 34 H 4.197039 4.772955 5.746888 0.973076 3.156197 35 H 2.829445 2.244550 6.199524 3.356615 4.129590 36 H 2.454711 7.142761 10.642164 6.093047 6.854593 37 H 4.420111 8.620803 11.417230 6.629205 7.276861 38 H 6.774696 10.722892 12.777692 8.047462 8.791809 39 H 7.120376 9.736907 9.936280 5.870961 7.470653 40 H 4.915587 7.350767 8.112052 3.693143 5.618240 41 H 6.585799 4.512557 2.588095 2.256525 3.704494 42 H 8.827931 4.507056 2.584959 5.983988 6.025375 43 H 7.278132 2.555346 4.507364 5.757015 5.377794 44 H 4.105791 2.295233 6.118578 3.357970 2.080315 45 H 3.526814 3.832192 6.739245 2.715677 2.044150 46 H 4.207874 4.675086 5.556801 2.570018 5.122946 47 H 3.481029 4.404514 6.601885 3.911971 5.939084 48 H 4.616980 3.535671 4.887087 3.293600 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447684 6.414625 0.000000 9 N 9.190244 11.290223 7.630518 0.000000 10 C 1.319282 1.359561 5.732046 9.979259 0.000000 11 C 2.202630 1.318566 5.645643 11.346019 2.086793 12 C 2.430019 3.601009 3.344912 10.006741 3.469657 13 C 3.282664 4.356651 2.974074 10.027454 4.252447 14 C 4.607000 5.853982 2.479452 10.053549 5.703583 15 C 5.700235 6.844389 3.167943 10.355509 6.711071 16 C 4.724342 6.414001 1.300721 8.886790 5.983587 17 C 6.065104 8.057223 2.307928 7.753767 7.382680 18 C 5.265434 7.373972 1.381142 6.861435 6.570164 19 C 8.261005 10.415328 6.489955 1.157538 9.133044 20 C 5.649319 7.878243 2.466404 5.387165 6.875820 21 C 6.560146 8.810354 3.730926 4.830874 7.750902 22 C 7.282478 9.536656 4.876413 3.507834 8.368226 23 C 7.200832 9.415405 5.083658 2.596174 8.190304 24 C 6.378914 8.546211 4.250992 3.510431 7.362677 25 C 5.547888 7.735278 2.869659 4.834082 6.661117 26 C 3.987743 4.264526 4.440460 11.389600 4.582984 27 C 4.332511 4.299987 5.227956 11.612548 4.652973 28 C 5.402567 4.840028 6.576728 12.943884 5.477663 29 C 6.096972 5.319714 7.230975 14.001169 6.166651 30 C 5.857399 5.286992 6.687479 13.824793 6.113158 31 C 4.870272 4.779160 5.350017 12.580571 5.370567 32 H 2.098774 2.151100 6.358192 9.699386 1.080449 33 H 3.230766 2.148938 6.126430 12.281246 3.148186 34 H 3.150516 4.899679 2.014181 8.194385 4.260290 35 H 5.106711 6.113582 3.321535 10.946374 6.145230 36 H 6.940888 8.957801 3.350043 7.703746 8.247751 37 H 6.925670 9.130250 4.066795 5.637160 8.143767 38 H 8.114085 10.352543 5.836258 3.484154 9.172011 39 H 6.637199 8.692330 4.894430 3.489060 7.497027 40 H 5.131527 7.207664 2.519783 5.651058 6.214434 41 H 4.121580 4.356229 4.998773 10.840701 4.443320 42 H 7.034648 6.027881 8.306540 15.012994 6.976936 43 H 6.654316 5.975669 7.432194 14.712760 6.891115 44 H 3.260158 3.978140 4.038432 10.910315 4.128315 45 H 2.507684 4.192817 2.725457 9.139229 3.744963 46 H 5.566470 6.846312 2.972435 9.619697 6.560274 47 H 6.612984 7.848084 3.467467 10.531961 7.687566 48 H 6.029049 6.828491 4.172800 11.314956 6.890310 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956346 2.519631 1.506444 2.483366 17 C 7.213104 4.762191 4.813485 3.913986 4.678861 18 C 6.667166 4.353030 4.272871 3.670875 4.347059 19 C 10.385725 8.933528 8.947005 8.926927 9.259613 20 C 7.386350 5.330581 5.292679 4.938316 5.478903 21 C 8.372703 6.360314 6.527312 6.144202 6.769030 22 C 9.256055 7.441140 7.598463 7.344072 7.883132 23 C 9.257085 7.635344 7.636895 7.540428 7.922605 24 C 8.374829 6.804573 6.617296 6.602956 6.862138 25 C 7.393756 5.607281 5.359726 5.239839 5.551375 26 C 3.205041 2.505160 1.524030 2.531367 3.009605 27 C 3.569670 3.563509 2.535950 3.625588 3.681194 28 C 4.204109 4.693593 3.806596 4.771751 4.692904 29 C 4.523412 5.049162 4.346903 5.122645 5.146826 30 C 4.235855 4.365414 3.842879 4.415226 4.688506 31 C 3.582360 3.090258 2.554043 3.111854 3.648937 32 H 3.129744 4.454817 5.178717 6.607735 7.554657 33 H 1.081590 2.861299 3.526454 4.816833 5.837206 34 H 4.286263 2.623748 1.931511 2.535158 3.104348 35 H 4.894159 2.767989 2.165905 1.093312 2.160812 36 H 8.138244 5.720004 5.871740 4.950027 5.679513 37 H 8.608104 6.503313 6.806533 6.303169 7.046144 38 H 10.094313 8.299865 8.557969 8.275944 8.865302 39 H 8.629254 7.271636 6.968816 7.084551 7.205220 40 H 6.840944 5.127907 4.648369 4.614642 4.772289 41 H 3.862412 3.811516 2.736678 3.877047 3.824736 42 H 5.346661 6.093769 5.429759 6.175059 6.117201 43 H 4.899796 5.042318 4.687669 5.084944 5.405500 44 H 2.747931 1.091580 2.187542 2.818086 4.240465 45 H 3.314351 1.091654 2.179216 2.761391 4.184373 46 H 5.982377 4.193078 2.765705 2.163124 1.091755 47 H 6.787217 4.713365 3.502532 2.171118 1.092226 48 H 5.787528 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026197 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937723 3.764526 2.456348 2.420410 25 C 4.154595 3.757230 2.486659 3.723963 1.399860 26 C 3.861347 6.237158 5.763761 10.335509 6.785592 27 C 4.890113 7.258673 6.596398 10.621775 7.433174 28 C 6.140460 8.542985 7.946294 11.971176 8.814874 29 C 6.575291 8.973353 8.565769 12.989024 9.583417 30 C 5.852851 8.173770 7.947285 12.763693 9.096322 31 C 4.503858 6.807986 6.584595 11.500519 7.753972 32 H 6.773958 7.998804 7.095091 8.946471 7.191479 33 H 5.693386 7.603772 7.196347 11.290282 8.066550 34 H 2.520432 4.276873 3.260451 7.141409 3.854670 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737762 2.724222 4.589513 2.159782 38 H 6.862662 5.071587 4.650640 2.671212 3.405930 39 H 6.184770 5.878036 4.636286 2.673148 3.405366 40 H 3.773060 4.023578 2.683424 4.600162 2.149239 41 H 4.929689 7.190510 6.351825 9.893575 7.003715 42 H 7.640946 10.040315 9.644300 14.015380 10.657400 43 H 6.484587 8.710020 8.627450 13.633682 9.850299 44 H 3.350844 5.077124 4.945551 9.820731 6.065265 45 H 2.564655 3.917605 3.498751 8.054222 4.423641 46 H 2.756093 4.794462 4.178832 8.560472 5.074226 47 H 2.696594 4.495746 4.397930 9.428038 5.583082 48 H 3.437422 5.712142 5.401734 10.235146 6.524633 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042883 9.093784 9.061963 7.971379 6.754745 27 C 8.751019 9.672301 9.444920 8.241381 7.146416 28 C 10.132819 11.058618 10.814651 9.593396 8.518195 29 C 10.859750 11.884545 11.769898 10.607438 9.452329 30 C 10.304324 11.425933 11.472134 10.405709 9.165793 31 C 8.940038 10.082322 10.183057 9.164766 7.896104 32 H 7.982290 8.432875 8.146377 7.365831 6.854361 33 H 9.077814 10.047905 10.109738 9.213216 8.150556 34 H 5.174310 6.057488 5.889051 4.773854 3.597155 35 H 6.796319 8.068480 8.396099 7.547154 6.170822 36 H 2.925991 4.245395 5.259718 5.275299 4.279300 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393386 2.146543 1.083821 41 H 8.343119 9.149832 8.788607 7.530029 6.536133 42 H 11.939410 12.954791 12.814478 11.632922 10.497733 43 H 11.007504 12.181121 12.313532 11.296723 10.024930 44 H 7.008678 8.169664 8.492702 7.736818 6.502473 45 H 5.355981 6.449630 6.740565 6.029485 4.845862 46 H 6.431646 7.416995 7.286514 6.129573 4.898055 47 H 6.784146 7.936642 8.077172 7.109193 5.797248 48 H 7.829239 8.930214 8.920998 7.809500 6.527304 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554543 5.485315 6.280358 7.059667 7.113782 33 H 3.026883 3.487302 3.855214 3.856304 3.435118 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739970 4.020297 4.968253 5.018359 4.062287 36 H 7.287987 8.332387 9.610018 10.006606 9.160403 37 H 8.325699 9.172157 10.535236 11.145480 10.466485 38 H 10.066360 10.689624 12.075820 12.870015 12.364817 39 H 8.212271 8.300880 9.605856 10.714779 10.652818 40 H 5.947451 6.223869 7.576571 8.563081 8.369589 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899997 4.950440 4.019820 45 H 3.456556 4.470871 5.687096 6.109394 5.412458 46 H 3.350333 3.701529 4.811686 5.527917 5.299268 47 H 4.010483 4.736436 5.665499 5.999403 5.443906 48 H 2.669621 3.181068 3.946568 4.291785 3.922665 31 32 33 34 35 31 C 0.000000 32 H 6.409393 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436318 4.886858 4.869248 0.000000 35 H 2.792339 7.124762 4.744671 3.536191 0.000000 36 H 7.799144 8.818177 8.532580 5.316174 5.198978 37 H 9.084501 8.445252 9.244978 5.701565 6.801164 38 H 11.008105 9.197414 10.888851 7.080180 8.937885 39 H 9.483520 7.405393 9.496209 5.052366 8.091739 40 H 7.155493 6.468839 7.561520 2.809130 5.629091 41 H 3.371488 5.128934 4.060113 3.180576 4.515074 42 H 3.388359 7.822321 4.617699 6.935595 6.025898 43 H 2.133850 7.911368 3.967264 6.558013 4.529552 44 H 2.788529 5.163079 2.713083 3.618786 2.592108 45 H 4.095024 4.590955 3.806556 2.511060 3.091586 46 H 4.293516 7.293232 6.157314 2.655526 3.062374 47 H 4.447102 8.529564 6.765454 3.931329 2.517694 48 H 3.119448 7.773439 5.643900 3.749557 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309668 0.000000 38 H 4.711940 2.466507 0.000000 39 H 6.289443 4.958238 4.298490 0.000000 40 H 4.747392 4.295794 4.958644 2.481678 0.000000 41 H 8.267229 8.877210 10.190172 7.484702 5.566200 42 H 11.068917 12.228614 13.944406 11.701709 9.589322 43 H 9.644331 11.083454 13.086451 11.598484 9.273448 44 H 5.964840 7.004210 8.971375 8.267067 6.075261 45 H 4.824983 5.460560 7.270220 6.604302 4.538374 46 H 5.807143 6.867419 8.445320 6.357559 4.010945 47 H 5.388814 6.974151 8.871879 7.525298 5.128675 48 H 6.710659 8.108241 9.922743 8.075985 5.683236 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467863 5.947211 4.492623 0.000000 45 H 4.550984 7.164390 6.059838 1.779224 0.000000 46 H 3.530345 6.492406 6.135808 4.755697 4.369863 47 H 4.901911 6.921631 6.028565 4.926373 4.844849 48 H 3.519744 5.195817 4.634690 4.446660 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367028 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923344273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000015 -0.000011 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000083 -0.000004180 -0.000002155 2 9 -0.000001134 -0.000001840 -0.000000558 3 9 0.000001964 0.000004343 0.000001516 4 8 0.000000687 0.000001266 0.000000480 5 7 -0.000002607 0.000001222 0.000001333 6 7 -0.000003079 0.000002021 0.000001827 7 7 -0.000004158 0.000003373 0.000002615 8 7 0.000000645 -0.000001444 -0.000000787 9 7 0.000001236 0.000001464 0.000000412 10 6 -0.000003701 0.000002948 0.000003036 11 6 -0.000003690 0.000001661 0.000001987 12 6 -0.000001980 -0.000000341 0.000000457 13 6 0.000000044 0.000000068 -0.000000014 14 6 0.000000849 -0.000001567 -0.000001049 15 6 0.000002875 -0.000001185 -0.000001494 16 6 0.000000672 -0.000002199 -0.000001230 17 6 0.000000174 -0.000003838 -0.000001885 18 6 0.000000569 -0.000002278 -0.000001296 19 6 0.000000953 0.000000993 0.000000013 20 6 0.000000597 -0.000001434 -0.000000975 21 6 -0.000000141 -0.000002190 -0.000001160 22 6 0.000000045 -0.000001468 -0.000000710 23 6 0.000000966 0.000000054 -0.000000223 24 6 0.000001565 0.000000897 -0.000000066 25 6 0.000001368 0.000000156 -0.000000328 26 6 0.000000241 0.000000644 0.000000201 27 6 0.000000960 0.000002266 0.000000852 28 6 0.000001241 0.000002759 0.000001055 29 6 0.000000568 0.000001881 0.000000704 30 6 -0.000000266 0.000000282 0.000000238 31 6 -0.000000346 -0.000000331 0.000000054 32 1 -0.000003959 0.000004212 0.000003341 33 1 -0.000003388 0.000001289 0.000001794 34 1 0.000000698 0.000000872 0.000000139 35 1 0.000000313 -0.000002453 -0.000001308 36 1 -0.000000296 -0.000004829 -0.000002274 37 1 -0.000000878 -0.000003409 -0.000001398 38 1 -0.000000569 -0.000002060 -0.000000841 39 1 0.000002289 0.000002099 0.000000327 40 1 0.000002024 0.000000720 -0.000000210 41 1 0.000001490 0.000003046 0.000001001 42 1 0.000000736 0.000002364 0.000000909 43 1 -0.000000719 -0.000000519 -0.000000047 44 1 -0.000002564 -0.000001287 0.000000199 45 1 -0.000002166 -0.000000848 0.000000197 46 1 0.000003394 -0.000000186 -0.000001168 47 1 0.000003469 -0.000002251 -0.000002192 48 1 0.000003093 -0.000000762 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004829 RMS 0.000001834 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 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 56 DE= -1.82D-11 DEPred=-3.13D-11 R= 5.81D-01 Trust test= 5.81D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00274 0.00354 0.00513 0.00707 Eigenvalues --- 0.01012 0.01047 0.01276 0.01356 0.01646 Eigenvalues --- 0.01679 0.01817 0.01924 0.02100 0.02111 Eigenvalues --- 0.02153 0.02161 0.02192 0.02200 0.02200 Eigenvalues --- 0.02211 0.02218 0.02225 0.02232 0.02242 Eigenvalues --- 0.02259 0.02267 0.02272 0.02298 0.02462 Eigenvalues --- 0.02487 0.02569 0.03036 0.03566 0.04600 Eigenvalues --- 0.04880 0.05057 0.05383 0.05565 0.05668 Eigenvalues --- 0.05716 0.05919 0.06540 0.06778 0.07090 Eigenvalues --- 0.07696 0.08273 0.08498 0.09486 0.12682 Eigenvalues --- 0.15166 0.15510 0.15887 0.15948 0.15991 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16006 Eigenvalues --- 0.16011 0.16038 0.16150 0.16844 0.17414 Eigenvalues --- 0.18940 0.19433 0.21355 0.22016 0.22134 Eigenvalues --- 0.22885 0.22943 0.23437 0.23675 0.24188 Eigenvalues --- 0.24612 0.24810 0.24890 0.24970 0.24992 Eigenvalues --- 0.25273 0.25355 0.25958 0.26339 0.27495 Eigenvalues --- 0.28601 0.29249 0.29576 0.30495 0.31493 Eigenvalues --- 0.33018 0.33281 0.34479 0.34561 0.34631 Eigenvalues --- 0.34667 0.34718 0.34981 0.35376 0.35489 Eigenvalues --- 0.35508 0.35545 0.35554 0.35587 0.35631 Eigenvalues --- 0.35713 0.35872 0.36177 0.36362 0.37226 Eigenvalues --- 0.38468 0.39148 0.40314 0.42513 0.42634 Eigenvalues --- 0.43161 0.43576 0.45808 0.46086 0.46606 Eigenvalues --- 0.46912 0.46996 0.47334 0.47635 0.48036 Eigenvalues --- 0.48082 0.48942 0.49657 0.50717 0.52502 Eigenvalues --- 0.53066 0.53896 0.54325 0.56370 0.60213 Eigenvalues --- 0.64777 0.68105 1.29644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.19220789D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42316 0.57684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 0.00000 -0.00000 0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 0.00000 -0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 0.00000 2.61867 R48 2.62909 0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 0.00000 2.61644 R51 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 -0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 -0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 -0.00000 0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 -0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 -0.00000 0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 -0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 -0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 -0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 -0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 -0.00000 0.00000 0.00000 1.93102 A23 1.86515 -0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 -0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 -0.00000 0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91080 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 0.00000 1.91555 A34 1.92607 0.00000 -0.00000 0.00000 -0.00000 1.92607 A35 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 -0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 -0.00000 0.00000 1.98747 A40 2.13287 -0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 -0.00000 -0.00000 0.00000 0.00000 2.20444 A48 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 0.00000 -0.00000 0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 -0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.602693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963145 7.935227 6.652527 2 9 0 -2.032130 10.792558 2.892820 3 9 0 2.331547 9.568318 -0.072455 4 8 0 1.107692 8.410902 4.417660 5 7 0 1.139579 11.153882 5.063905 6 7 0 2.169575 10.877952 5.888371 7 7 0 2.735957 12.511886 4.433112 8 7 0 -0.479086 7.355677 6.488458 9 7 0 3.707035 4.240103 12.055718 10 6 0 3.099807 11.716768 5.474174 11 6 0 1.497530 12.123488 4.200599 12 6 0 -0.086630 10.387393 5.130821 13 6 0 -0.046794 9.169965 4.171861 14 6 0 -1.327751 8.298839 4.358224 15 6 0 -1.293929 7.069421 3.440525 16 6 0 -1.458087 7.853055 5.791285 17 6 0 -2.195113 7.250854 8.028197 18 6 0 -0.874510 7.014118 7.766945 19 6 0 2.935978 4.712596 11.333142 20 6 0 0.108778 6.431312 8.698234 21 6 0 -0.140758 6.387456 10.075643 22 6 0 0.780829 5.822379 10.942783 23 6 0 1.975712 5.298414 10.436269 24 6 0 2.241127 5.346056 9.063879 25 6 0 1.310382 5.910198 8.204071 26 6 0 0.049448 9.668486 2.734891 27 6 0 1.164463 9.370402 1.952915 28 6 0 1.249251 9.868026 0.661426 29 6 0 0.262434 10.663472 0.101311 30 6 0 -0.854618 10.967642 0.872847 31 6 0 -0.938853 10.468356 2.161502 32 1 0 4.072581 11.761421 5.942241 33 1 0 0.829865 12.506553 3.440783 34 1 0 1.008742 8.009125 5.298375 35 1 0 -2.196725 8.914552 4.111017 36 1 0 -2.751907 7.043228 8.929656 37 1 0 -1.053384 6.814318 10.477937 38 1 0 0.587641 5.791402 12.009060 39 1 0 3.170218 4.940081 8.680011 40 1 0 1.505399 5.945526 7.138525 41 1 0 1.961444 8.760593 2.358356 42 1 0 0.373068 11.032129 -0.911282 43 1 0 -1.659550 11.585372 0.492315 44 1 0 -0.930290 11.037346 4.891349 45 1 0 -0.179726 10.045061 6.163221 46 1 0 -0.401006 6.477157 3.649900 47 1 0 -2.177283 6.448375 3.604678 48 1 0 -1.274166 7.375571 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813162 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668256 4.225624 4.795682 0.000000 5 N 5.451220 3.860557 5.506087 2.818259 0.000000 6 N 5.965599 5.160905 6.105147 3.062175 1.347877 7 N 7.638807 5.297475 5.397062 4.412431 2.188721 8 N 2.556041 5.210826 7.472685 2.814173 4.367584 9 N 9.345573 12.642444 13.318199 9.082516 10.162560 10 C 7.242097 5.818447 5.997596 4.001686 2.080302 11 C 6.591745 3.992513 5.048116 3.739302 1.346685 12 C 4.074683 2.992955 5.795909 2.416924 1.447609 13 C 4.022858 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884977 2.438744 3.838876 15 C 3.721943 3.834928 5.632902 2.919272 5.023957 16 C 1.735999 4.167890 7.189360 2.963319 4.262910 17 C 1.717763 6.240379 9.564615 5.028938 5.927970 18 C 2.540230 6.274854 8.846408 4.134954 5.338598 19 C 8.191042 11.527666 12.410924 8.052577 9.166272 20 C 3.985398 7.570125 9.576351 4.820781 6.047608 21 C 4.698850 8.635691 10.918520 6.137242 7.033889 22 C 6.073531 9.870022 11.737643 7.027413 7.944485 23 C 6.757352 10.156379 11.348656 6.831157 7.990489 24 C 6.293081 9.274000 10.065201 5.680256 7.137509 25 C 4.977054 7.951051 9.106345 4.542193 6.114413 26 C 5.237153 2.370959 3.619282 2.352255 2.969695 27 C 6.417416 3.622727 2.345928 2.645530 3.586039 28 C 7.574515 4.074474 1.341555 4.031444 4.587731 29 C 7.795262 3.615827 2.347506 4.941599 5.063321 30 C 6.859017 2.344670 3.606016 4.790957 4.645048 31 C 5.539296 1.354691 4.061545 3.675828 3.635074 32 H 8.040256 6.892399 6.634567 4.726615 3.121391 33 H 6.752721 3.380689 4.819868 4.219696 2.135455 34 H 4.197031 4.772955 5.746888 0.973076 3.156198 35 H 2.829443 2.244550 6.199524 3.356615 4.129591 36 H 2.454710 7.142755 10.642161 6.093041 6.854573 37 H 4.420112 8.620808 11.417226 6.629200 7.276857 38 H 6.774697 10.722900 12.777688 8.047459 8.791814 39 H 7.120375 9.736914 9.936278 5.870967 7.470679 40 H 4.915587 7.350772 8.112052 3.693151 5.618260 41 H 6.585796 4.512556 2.588095 2.256526 3.704496 42 H 8.827928 4.507056 2.584959 5.983988 6.025381 43 H 7.278127 2.555346 4.507364 5.757015 5.377800 44 H 4.105776 2.295232 6.118576 3.357970 2.080315 45 H 3.526789 3.832190 6.739246 2.715678 2.044149 46 H 4.207885 4.675086 5.556802 2.570019 5.122945 47 H 3.481048 4.404513 6.601886 3.911971 5.939083 48 H 4.616989 3.535671 4.887088 3.293601 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447688 6.414627 0.000000 9 N 9.190266 11.290239 7.630518 0.000000 10 C 1.319282 1.359562 5.732048 9.979277 0.000000 11 C 2.202630 1.318566 5.645647 11.346037 2.086793 12 C 2.430019 3.601009 3.344922 10.006761 3.469656 13 C 3.282668 4.356649 2.974078 10.027461 4.252449 14 C 4.607001 5.853981 2.479452 10.053547 5.703583 15 C 5.700238 6.844387 3.167934 10.355494 6.711072 16 C 4.724336 6.413996 1.300721 8.886789 5.983580 17 C 6.065080 8.057205 2.307928 7.753767 7.382656 18 C 5.265426 7.373966 1.381142 6.861435 6.570154 19 C 8.261024 10.415342 6.489954 1.157538 9.133060 20 C 5.649320 7.878243 2.466404 5.387165 6.875818 21 C 6.560140 8.810351 3.730927 4.830874 7.750894 22 C 7.282480 9.536658 4.876413 3.507835 8.368224 23 C 7.200847 9.415415 5.083658 2.596174 8.190314 24 C 6.378937 8.546226 4.250991 3.510431 7.362696 25 C 5.547906 7.735288 2.869658 4.834082 6.661130 26 C 3.987753 4.264529 4.440461 11.389605 4.582992 27 C 4.332525 4.299987 5.227956 11.612549 4.652984 28 C 5.402582 4.840031 6.576728 12.943884 5.477677 29 C 6.096987 5.319723 7.230975 14.001171 6.166666 30 C 5.857411 5.287003 6.687480 13.824799 6.113172 31 C 4.870281 4.779169 5.350019 12.580577 5.370577 32 H 2.098774 2.151100 6.358192 9.699405 1.080449 33 H 3.230766 2.148938 6.126435 12.281263 3.148186 34 H 3.150523 4.899674 2.014180 8.194388 4.260291 35 H 5.106711 6.113584 3.321536 10.946376 6.145232 36 H 6.940857 8.957778 3.350043 7.703747 8.247721 37 H 6.925655 9.130240 4.066796 5.637160 8.143750 38 H 8.114082 10.352543 5.836258 3.484154 9.172005 39 H 6.637232 8.692351 4.894429 3.489060 7.497056 40 H 5.131554 7.207678 2.519781 5.651058 6.214455 41 H 4.121593 4.356223 4.998772 10.840699 4.443328 42 H 7.034663 6.027891 8.306540 15.012996 6.976953 43 H 6.654326 5.975683 7.432197 14.712767 6.891129 44 H 3.260156 3.978142 4.038444 10.910339 4.128315 45 H 2.507681 4.192816 2.725469 9.139254 3.744961 46 H 5.566474 6.846306 2.972424 9.619677 6.560274 47 H 6.612985 7.848082 3.467457 10.531940 7.687566 48 H 6.029055 6.828491 4.172793 11.314940 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757625 2.549381 1.560270 0.000000 15 C 5.823534 3.914539 2.549997 1.534530 0.000000 16 C 5.431625 2.956344 2.519630 1.506444 2.483366 17 C 7.213091 4.762180 4.813480 3.913986 4.678866 18 C 6.667163 4.353032 4.272871 3.670874 4.347055 19 C 10.385741 8.933547 8.947011 8.926925 9.259598 20 C 7.386354 5.330591 5.292682 4.938315 5.478894 21 C 8.372705 6.360321 6.527314 6.144201 6.769023 22 C 9.256062 7.441152 7.598466 7.344071 7.883123 23 C 9.257098 7.635361 7.636900 7.540427 7.922592 24 C 8.374844 6.804592 6.617303 6.602953 6.862122 25 C 7.393767 5.607298 5.359732 5.239837 5.551361 26 C 3.205039 2.505160 1.524030 2.531367 3.009605 27 C 3.569664 3.563509 2.535950 3.625588 3.681194 28 C 4.204105 4.693593 3.806596 4.771751 4.692904 29 C 4.523414 5.049162 4.346903 5.122645 5.146826 30 C 4.235860 4.365414 3.842878 4.415226 4.688506 31 C 3.582365 3.090258 2.554042 3.111854 3.648936 32 H 3.129744 4.454817 5.178720 6.607736 7.554660 33 H 1.081590 2.861299 3.526447 4.816832 5.837201 34 H 4.286258 2.623752 1.931512 2.535156 3.104343 35 H 4.894162 2.767989 2.165905 1.093312 2.160812 36 H 8.138227 5.719990 5.871734 4.950027 5.679520 37 H 8.608102 6.503316 6.806533 6.303171 7.046141 38 H 10.094318 8.299876 8.557972 8.275944 8.865294 39 H 8.629273 7.271659 6.968824 7.084548 7.205201 40 H 6.840957 5.127925 4.648376 4.614638 4.772272 41 H 3.862401 3.811516 2.736678 3.877047 3.824736 42 H 5.346663 6.093769 5.429759 6.175059 6.117202 43 H 4.899805 5.042318 4.687668 5.084943 5.405501 44 H 2.747935 1.091580 2.187543 2.818088 4.240467 45 H 3.314352 1.091654 2.179216 2.761389 4.184371 46 H 5.982371 4.193078 2.765705 2.163124 1.091755 47 H 6.787215 4.713365 3.502533 2.171118 1.092226 48 H 5.787526 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316093 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937723 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486658 3.723963 1.399860 26 C 3.861346 6.237154 5.763761 10.335512 6.785593 27 C 4.890112 7.258670 6.596396 10.621775 7.433173 28 C 6.140460 8.542983 7.946292 11.971175 8.814872 29 C 6.575290 8.973351 8.565768 12.989026 9.583417 30 C 5.852850 8.173767 7.947285 12.763698 9.096323 31 C 4.503857 6.807982 6.584596 11.500525 7.753975 32 H 6.773950 7.998776 7.095079 8.946486 7.191474 33 H 5.693385 7.603765 7.196348 11.290297 8.066556 34 H 2.520428 4.276866 3.260447 7.141411 3.854669 35 H 2.120298 4.255843 4.327323 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817412 2.737761 2.724223 4.589512 2.159782 38 H 6.862662 5.071586 4.650640 2.671212 3.405930 39 H 6.184769 5.878036 4.636285 2.673148 3.405366 40 H 3.773058 4.023578 2.683424 4.600162 2.149239 41 H 4.929688 7.190506 6.351823 9.893573 7.003712 42 H 7.640945 10.040313 9.644299 14.015382 10.657400 43 H 6.484587 8.710017 8.627451 13.633689 9.850301 44 H 3.350846 5.077118 4.945557 9.820753 6.065278 45 H 2.564650 3.917590 3.498753 8.054246 4.423653 46 H 2.756093 4.794466 4.178827 8.560452 5.074215 47 H 2.696595 4.495755 4.397926 9.428019 5.583071 48 H 3.437422 5.712146 5.401730 10.235131 6.524625 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042883 9.093786 9.061967 7.971382 6.754748 27 C 8.751017 9.672300 9.444920 8.241382 7.146417 28 C 10.132817 11.058616 10.814650 9.593396 8.518195 29 C 10.859750 11.884546 11.769899 10.607439 9.452330 30 C 10.304327 11.425937 11.472138 10.405713 9.165796 31 C 8.940041 10.082327 10.183062 9.164771 7.896107 32 H 7.982277 8.432868 8.146386 7.365850 6.854374 33 H 9.077821 10.047915 10.109751 9.213229 8.150566 34 H 5.174307 6.057487 5.889052 4.773859 3.597159 35 H 6.796321 8.068482 8.396100 7.547154 6.170822 36 H 2.925990 4.245395 5.259719 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343115 9.149828 8.788605 7.530028 6.536132 42 H 11.939410 12.954792 12.814479 11.632923 10.497733 43 H 11.007508 12.181126 12.313537 11.296727 10.024933 44 H 7.008691 8.169680 8.492722 7.736839 6.502491 45 H 5.355991 6.449645 6.740586 6.029510 4.845883 46 H 6.431636 7.416981 7.286496 6.129553 4.898037 47 H 6.784139 7.936630 8.077154 7.109172 5.797229 48 H 7.829233 8.930205 8.920985 7.809484 6.527290 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554554 5.485330 6.280378 7.059687 7.113799 33 H 3.026873 3.487284 3.855196 3.856294 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739970 4.020297 4.968253 5.018359 4.062286 36 H 7.287982 8.332383 9.610015 10.006603 9.160398 37 H 8.325699 9.172154 10.535234 11.145480 10.466487 38 H 10.066361 10.689622 12.075818 12.870016 12.364821 39 H 8.212276 8.300882 9.605856 10.714780 10.652821 40 H 5.947454 6.223871 7.576572 8.563081 8.369590 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975058 4.899995 4.950438 4.019818 45 H 3.456556 4.470871 5.687097 6.109394 5.412457 46 H 3.350333 3.701530 4.811686 5.527918 5.299268 47 H 4.010483 4.736437 5.665499 5.999403 5.443906 48 H 2.669621 3.181068 3.946569 4.291785 3.922665 31 32 33 34 35 31 C 0.000000 32 H 6.409405 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436318 4.886860 4.869241 0.000000 35 H 2.792339 7.124763 4.744674 3.536189 0.000000 36 H 7.799139 8.818142 8.532569 5.316167 5.198977 37 H 9.084503 8.445228 9.244982 5.701560 6.801168 38 H 11.008109 9.197403 10.888861 7.080177 8.937888 39 H 9.483525 7.405426 9.496224 5.052373 8.091737 40 H 7.155496 6.468861 7.561529 2.809139 5.629089 41 H 3.371488 5.128948 4.060091 3.180576 4.515074 42 H 3.388359 7.822343 4.617690 6.935595 6.025898 43 H 2.133850 7.911385 3.967269 6.558013 4.529552 44 H 2.788528 5.163078 2.713089 3.618790 2.592110 45 H 4.095023 4.590952 3.806559 2.511065 3.091583 46 H 4.293516 7.293233 6.157304 2.655520 3.062374 47 H 4.447102 8.529564 6.765451 3.931324 2.517694 48 H 3.119448 7.773445 5.643893 3.749552 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309665 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747394 4.295793 4.958643 2.481678 0.000000 41 H 8.267225 8.877205 10.190168 7.484703 5.566202 42 H 11.068914 12.228614 13.944407 11.701709 9.589322 43 H 9.644327 11.083458 13.086457 11.598488 9.273450 44 H 5.964830 7.004219 8.971391 8.267090 6.075279 45 H 4.824964 5.460563 7.270233 6.604330 4.538397 46 H 5.807150 6.867413 8.445308 6.357536 4.010924 47 H 5.388825 6.974149 8.871869 7.525273 5.128653 48 H 6.710665 8.108239 9.922735 8.075966 5.683220 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947209 4.492622 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530345 6.492407 6.135809 4.755698 4.369861 47 H 4.901911 6.921632 6.028565 4.926375 4.844846 48 H 3.519744 5.195818 4.634691 4.446661 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367029 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923162696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2367 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3123 1513. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000030 -0.000004267 -0.000002100 2 9 -0.000001166 -0.000001816 -0.000000518 3 9 0.000001972 0.000004306 0.000001504 4 8 0.000000740 0.000001271 0.000000330 5 7 -0.000002847 0.000001092 0.000001460 6 7 -0.000002932 0.000001827 0.000001842 7 7 -0.000004057 0.000003238 0.000002935 8 7 0.000000788 -0.000001191 -0.000000797 9 7 0.000001210 0.000001569 0.000000393 10 6 -0.000003751 0.000003228 0.000002611 11 6 -0.000003403 0.000001829 0.000001966 12 6 -0.000002054 -0.000000374 0.000000478 13 6 0.000000008 0.000000021 0.000000050 14 6 0.000000907 -0.000001502 -0.000001050 15 6 0.000002862 -0.000001153 -0.000001458 16 6 0.000000598 -0.000002262 -0.000001278 17 6 -0.000000024 -0.000004024 -0.000001952 18 6 0.000000410 -0.000002173 -0.000001259 19 6 0.000001146 0.000000802 0.000000166 20 6 0.000000553 -0.000001446 -0.000000853 21 6 -0.000000194 -0.000002242 -0.000001028 22 6 -0.000000043 -0.000001480 -0.000000686 23 6 0.000000838 0.000000158 -0.000000251 24 6 0.000001684 0.000000928 -0.000000122 25 6 0.000001476 0.000000137 -0.000000421 26 6 0.000000226 0.000000676 0.000000309 27 6 0.000001072 0.000002216 0.000000724 28 6 0.000001134 0.000002834 0.000001024 29 6 0.000000589 0.000001849 0.000000745 30 6 -0.000000175 0.000000303 0.000000187 31 6 -0.000000395 -0.000000232 -0.000000057 32 1 -0.000004051 0.000004143 0.000003294 33 1 -0.000003501 0.000001322 0.000001745 34 1 0.000000701 0.000000827 0.000000221 35 1 0.000000303 -0.000002447 -0.000001309 36 1 -0.000000257 -0.000004881 -0.000002324 37 1 -0.000000892 -0.000003458 -0.000001430 38 1 -0.000000577 -0.000002100 -0.000000847 39 1 0.000002347 0.000002152 0.000000329 40 1 0.000002043 0.000000773 -0.000000270 41 1 0.000001500 0.000002987 0.000001017 42 1 0.000000733 0.000002361 0.000000948 43 1 -0.000000698 -0.000000504 -0.000000017 44 1 -0.000002587 -0.000001269 0.000000191 45 1 -0.000002175 -0.000000826 0.000000262 46 1 0.000003420 -0.000000200 -0.000001163 47 1 0.000003461 -0.000002250 -0.000002191 48 1 0.000003087 -0.000000747 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004881 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000084 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 57 DE= -9.09D-13 DEPred=-1.60D-11 R= 5.67D-02 Trust test= 5.67D-02 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00127 0.00290 0.00365 0.00397 0.00695 Eigenvalues --- 0.00991 0.01110 0.01262 0.01366 0.01638 Eigenvalues --- 0.01716 0.01822 0.01932 0.02099 0.02104 Eigenvalues --- 0.02153 0.02161 0.02191 0.02200 0.02204 Eigenvalues --- 0.02210 0.02223 0.02226 0.02231 0.02238 Eigenvalues --- 0.02251 0.02266 0.02272 0.02293 0.02460 Eigenvalues --- 0.02487 0.02658 0.03026 0.03590 0.04543 Eigenvalues --- 0.04821 0.04991 0.05409 0.05568 0.05671 Eigenvalues --- 0.05694 0.05939 0.06540 0.06947 0.07043 Eigenvalues --- 0.07937 0.08268 0.08623 0.09557 0.12664 Eigenvalues --- 0.14994 0.15392 0.15928 0.15944 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16018 0.16037 0.16185 0.16897 0.17138 Eigenvalues --- 0.18938 0.19914 0.21362 0.21952 0.22030 Eigenvalues --- 0.22697 0.22960 0.23450 0.23728 0.24197 Eigenvalues --- 0.24618 0.24804 0.24907 0.24974 0.25014 Eigenvalues --- 0.25251 0.25486 0.25977 0.26547 0.27209 Eigenvalues --- 0.29138 0.29256 0.29636 0.30531 0.31447 Eigenvalues --- 0.33242 0.33413 0.34099 0.34553 0.34566 Eigenvalues --- 0.34658 0.34725 0.34999 0.35388 0.35490 Eigenvalues --- 0.35519 0.35543 0.35552 0.35595 0.35656 Eigenvalues --- 0.35722 0.35906 0.36178 0.36295 0.37319 Eigenvalues --- 0.38601 0.38984 0.40415 0.42526 0.42630 Eigenvalues --- 0.43075 0.43633 0.45809 0.45891 0.46620 Eigenvalues --- 0.46935 0.47075 0.47374 0.47678 0.47957 Eigenvalues --- 0.48079 0.49227 0.49772 0.50800 0.52550 Eigenvalues --- 0.52898 0.53929 0.54350 0.56489 0.60074 Eigenvalues --- 0.64767 0.67953 1.29747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.80830527D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52036 0.47964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 -0.00000 0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 0.00000 2.06312 R27 2.06401 0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 -0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.183999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963151 7.935205 6.652517 2 9 0 -2.032123 10.792566 2.892832 3 9 0 2.331542 9.568322 -0.072459 4 8 0 1.107692 8.410889 4.417652 5 7 0 1.139587 11.153872 5.063903 6 7 0 2.169596 10.877930 5.888349 7 7 0 2.735952 12.511891 4.433110 8 7 0 -0.479087 7.355675 6.488457 9 7 0 3.707036 4.240130 12.055733 10 6 0 3.099820 11.716757 5.474152 11 6 0 1.497522 12.123494 4.200609 12 6 0 -0.086621 10.387382 5.130827 13 6 0 -0.046791 9.169958 4.171860 14 6 0 -1.327751 8.298836 4.358222 15 6 0 -1.293935 7.069422 3.440518 16 6 0 -1.458088 7.853048 5.791282 17 6 0 -2.195120 7.250832 8.028188 18 6 0 -0.874513 7.014109 7.766942 19 6 0 2.935978 4.712617 11.333154 20 6 0 0.108775 6.431310 8.698234 21 6 0 -0.140763 6.387461 10.075643 22 6 0 0.780826 5.822391 10.942787 23 6 0 1.975711 5.298427 10.436277 24 6 0 2.241127 5.346063 9.063886 25 6 0 1.310381 5.910198 8.204075 26 6 0 0.049450 9.668486 2.734893 27 6 0 1.164461 9.370402 1.952912 28 6 0 1.249249 9.868032 0.661426 29 6 0 0.262433 10.663484 0.101317 30 6 0 -0.854615 10.967654 0.872857 31 6 0 -0.938849 10.468363 2.161510 32 1 0 4.072601 11.761404 5.942206 33 1 0 0.829845 12.506570 3.440809 34 1 0 1.008745 8.009114 5.298369 35 1 0 -2.196724 8.914553 4.111017 36 1 0 -2.751916 7.043199 8.929644 37 1 0 -1.053390 6.814322 10.477933 38 1 0 0.587636 5.791419 12.009064 39 1 0 3.170220 4.940089 8.680022 40 1 0 1.505399 5.945521 7.138529 41 1 0 1.961441 8.760587 2.358348 42 1 0 0.373066 11.032145 -0.911274 43 1 0 -1.659546 11.585390 0.492330 44 1 0 -0.930282 11.037336 4.891363 45 1 0 -0.179709 10.045045 6.163226 46 1 0 -0.401014 6.477153 3.649891 47 1 0 -2.177292 6.448379 3.604668 48 1 0 -1.274171 7.375576 2.392154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813165 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668261 4.225624 4.795681 0.000000 5 N 5.451236 3.860549 5.506082 2.818264 0.000000 6 N 5.965625 5.160897 6.105124 3.062169 1.347877 7 N 7.638822 5.297460 5.397064 4.412447 2.188721 8 N 2.556041 5.210822 7.472688 2.814174 4.367580 9 N 9.345572 12.642434 13.318208 9.082516 10.162544 10 C 7.242120 5.818435 5.997576 4.001690 2.080302 11 C 6.591754 3.992499 5.048128 3.739319 1.346685 12 C 4.074695 2.992954 5.795908 2.416925 1.447609 13 C 4.022863 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838877 15 C 3.721935 3.834930 5.632903 2.919271 5.023957 16 C 1.735999 4.167889 7.189361 2.963321 4.262914 17 C 1.717763 6.240379 9.564617 5.028943 5.927982 18 C 2.540230 6.274850 8.846412 4.134958 5.338600 19 C 8.191042 11.527656 12.410932 8.052578 9.166258 20 C 3.985398 7.570119 9.576356 4.820783 6.047605 21 C 4.698849 8.635681 10.918523 6.137244 7.033883 22 C 6.073530 9.870011 11.737648 7.027415 7.944475 23 C 6.757351 10.156370 11.348663 6.831158 7.990478 24 C 6.293081 9.273995 10.065211 5.680258 7.137499 25 C 4.977054 7.951048 9.106353 4.542196 6.114407 26 C 5.237156 2.370959 3.619282 2.352255 2.969690 27 C 6.417418 3.622727 2.345928 2.645530 3.586035 28 C 7.574517 4.074474 1.341556 4.031444 4.587725 29 C 7.795263 3.615827 2.347506 4.941598 5.063313 30 C 6.859019 2.344670 3.606016 4.790957 4.645039 31 C 5.539299 1.354691 4.061545 3.675828 3.635066 32 H 8.040283 6.892386 6.634538 4.726615 3.121391 33 H 6.752723 3.380673 4.819902 4.219718 2.135455 34 H 4.197039 4.772954 5.746888 0.973076 3.156200 35 H 2.829444 2.244549 6.199522 3.356615 4.129590 36 H 2.454711 7.142756 10.642164 6.093047 6.854588 37 H 4.420111 8.620795 11.417227 6.629202 7.276851 38 H 6.774696 10.722887 12.777692 8.047460 8.791803 39 H 7.120375 9.736911 9.936290 5.870969 7.470668 40 H 4.915587 7.350772 8.112062 3.693153 5.618256 41 H 6.585799 4.512556 2.588095 2.256525 3.704495 42 H 8.827929 4.507056 2.584959 5.983988 6.025373 43 H 7.278128 2.555346 4.507364 5.757015 5.377791 44 H 4.105781 2.295233 6.118581 3.357970 2.080315 45 H 3.526809 3.832193 6.739244 2.715676 2.044150 46 H 4.207877 4.675088 5.556805 2.570017 5.122947 47 H 3.481035 4.404514 6.601886 3.911970 5.939084 48 H 4.616983 3.535674 4.887087 3.293598 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447688 6.414631 0.000000 9 N 9.190253 11.290236 7.630518 0.000000 10 C 1.319282 1.359562 5.732052 9.979272 0.000000 11 C 2.202630 1.318566 5.645647 11.346028 2.086793 12 C 2.430019 3.601009 3.344912 10.006741 3.469656 13 C 3.282662 4.356653 2.974075 10.027456 4.252447 14 C 4.607000 5.853984 2.479452 10.053549 5.703584 15 C 5.700234 6.844392 3.167942 10.355508 6.711071 16 C 4.724344 6.414002 1.300721 8.886790 5.983589 17 C 6.065104 8.057220 2.307928 7.753766 7.382680 18 C 5.265437 7.373975 1.381142 6.861434 6.570167 19 C 8.261013 10.415340 6.489955 1.157538 9.133056 20 C 5.649324 7.878249 2.466404 5.387165 6.875827 21 C 6.560145 8.810353 3.730926 4.830874 7.750902 22 C 7.282479 9.536657 4.876413 3.507834 8.368229 23 C 7.200840 9.415415 5.083658 2.596174 8.190315 24 C 6.378927 8.546229 4.250993 3.510431 7.362695 25 C 5.547901 7.735295 2.869660 4.834082 6.661133 26 C 3.987739 4.264527 4.440460 11.389603 4.582980 27 C 4.332505 4.299990 5.227958 11.612552 4.652969 28 C 5.402561 4.840029 6.576730 12.943888 5.477658 29 C 6.096966 5.319712 7.230976 14.001172 6.166645 30 C 5.857394 5.286988 6.687479 13.824795 6.113152 31 C 4.870268 4.779157 5.350017 12.580572 5.370562 32 H 2.098774 2.151100 6.358199 9.699403 1.080449 33 H 3.230766 2.148938 6.126433 12.281253 3.148186 34 H 3.150517 4.899686 2.014183 8.194387 4.260294 35 H 5.106712 6.113581 3.321535 10.946375 6.145230 36 H 6.940887 8.957796 3.350043 7.703745 8.247750 37 H 6.925665 9.130241 4.066794 5.637160 8.143761 38 H 8.114083 10.352540 5.836257 3.484154 9.172010 39 H 6.637217 8.692355 4.894431 3.489060 7.497052 40 H 5.131546 7.207688 2.519784 5.651058 6.214458 41 H 4.121574 4.356235 4.998775 10.840706 4.443318 42 H 7.034641 6.027879 8.306541 15.012998 6.976930 43 H 6.654310 5.975663 7.432194 14.712761 6.891108 44 H 3.260158 3.978138 4.038429 10.910313 4.128314 45 H 2.507685 4.192816 2.725456 9.139227 3.744963 46 H 5.566469 6.846317 2.972433 9.619695 6.560276 47 H 6.612984 7.848087 3.467467 10.531959 7.687567 48 H 6.029046 6.828493 4.172799 11.314955 6.890309 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333032 1.550266 0.000000 14 C 4.757628 2.549382 1.560270 0.000000 15 C 5.823540 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956344 2.519630 1.506444 2.483366 17 C 7.213099 4.762185 4.813483 3.913986 4.678863 18 C 6.667165 4.353027 4.272870 3.670874 4.347059 19 C 10.385733 8.933528 8.947006 8.926927 9.259611 20 C 7.386353 5.330580 5.292679 4.938316 5.478902 21 C 8.372699 6.360307 6.527310 6.144201 6.769030 22 C 9.256053 7.441135 7.598461 7.344071 7.883132 23 C 9.257092 7.635343 7.636896 7.540428 7.922604 24 C 8.374842 6.804577 6.617300 6.602957 6.862136 25 C 7.393769 5.607285 5.359730 5.239840 5.551373 26 C 3.205043 2.505160 1.524030 2.531368 3.009606 27 C 3.569675 3.563509 2.535950 3.625589 3.681195 28 C 4.204113 4.693593 3.806596 4.771751 4.692905 29 C 4.523413 5.049162 4.346903 5.122645 5.146827 30 C 4.235853 4.365414 3.842878 4.415226 4.688507 31 C 3.582358 3.090258 2.554043 3.111854 3.648938 32 H 3.129744 4.454817 5.178716 6.607736 7.554657 33 H 1.081590 2.861298 3.526458 4.816835 5.837211 34 H 4.286269 2.623748 1.931511 2.535159 3.104347 35 H 4.894158 2.767990 2.165905 1.093312 2.160812 36 H 8.138237 5.719997 5.871738 4.950027 5.679516 37 H 8.608093 6.503303 6.806528 6.303168 7.046145 38 H 10.094307 8.299858 8.557966 8.275943 8.865302 39 H 8.629274 7.271644 6.968822 7.084552 7.205217 40 H 6.840963 5.127916 4.648377 4.614644 4.772286 41 H 3.862419 3.811516 2.736678 3.877047 3.824736 42 H 5.346662 6.093769 5.429759 6.175059 6.117203 43 H 4.899793 5.042318 4.687669 5.084943 5.405502 44 H 2.747929 1.091580 2.187542 2.818085 4.240465 45 H 3.314350 1.091654 2.179216 2.761392 4.184373 46 H 5.982382 4.193078 2.765705 2.163124 1.091755 47 H 6.787218 4.713365 3.502533 2.171118 1.092226 48 H 5.787531 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715829 3.026197 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937722 3.764526 2.456348 2.420410 25 C 4.154595 3.757230 2.486658 3.723963 1.399860 26 C 3.861347 6.237156 5.763761 10.335510 6.785593 27 C 4.890113 7.258673 6.596399 10.621778 7.433176 28 C 6.140460 8.542985 7.946295 11.971180 8.814875 29 C 6.575290 8.973352 8.565769 12.989027 9.583418 30 C 5.852850 8.173767 7.947284 12.763695 9.096322 31 C 4.503857 6.807983 6.584594 11.500520 7.753972 32 H 6.773960 7.998806 7.095097 8.946487 7.191488 33 H 5.693385 7.603764 7.196345 11.290288 8.066551 34 H 2.520433 4.276874 3.260452 7.141411 3.854672 35 H 2.120298 4.255842 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817410 2.737762 2.724222 4.589512 2.159782 38 H 6.862661 5.071587 4.650640 2.671212 3.405930 39 H 6.184770 5.878035 4.636286 2.673148 3.405366 40 H 3.773061 4.023577 2.683424 4.600162 2.149239 41 H 4.929689 7.190510 6.351827 9.893580 7.003717 42 H 7.640945 10.040313 9.644299 14.015384 10.657401 43 H 6.484586 8.710016 8.627448 13.633683 9.850298 44 H 3.350839 5.077115 4.945545 9.820729 6.065260 45 H 2.564654 3.917600 3.498747 8.054220 4.423638 46 H 2.756093 4.794464 4.178832 8.560469 5.074225 47 H 2.696595 4.495750 4.397932 9.428037 5.583082 48 H 3.437422 5.712143 5.401734 10.235144 6.524632 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042880 9.093783 9.061965 7.971383 6.754749 27 C 8.751017 9.672301 9.444923 8.241387 7.146422 28 C 10.132818 11.058618 10.814654 9.593402 8.518201 29 C 10.859748 11.884544 11.769900 10.607443 9.452334 30 C 10.304321 11.425931 11.472135 10.405713 9.165797 31 C 8.940034 10.082320 10.183058 9.164770 7.896107 32 H 7.982293 8.432880 8.146391 7.365852 6.854380 33 H 9.077808 10.047902 10.109743 9.213228 8.150567 34 H 5.174309 6.057488 5.889053 4.773859 3.597160 35 H 6.796318 8.068479 8.396099 7.547155 6.170823 36 H 2.925991 4.245395 5.259717 5.275297 4.279299 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343119 9.149833 8.788611 7.530036 6.536140 42 H 11.939408 12.954790 12.814480 11.632928 10.497738 43 H 11.007500 12.181118 12.313532 11.296727 10.024934 44 H 7.008669 8.169656 8.492699 7.736819 6.502475 45 H 5.355973 6.449624 6.740562 6.029487 4.845864 46 H 6.431646 7.416994 7.286512 6.129570 4.898051 47 H 6.784149 7.936643 8.077171 7.109190 5.797245 48 H 7.829239 8.930214 8.920997 7.809497 6.527302 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554539 5.485310 6.280351 7.059659 7.113775 33 H 3.026889 3.487313 3.855225 3.856311 3.435120 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739969 4.020296 4.968252 5.018357 4.062285 36 H 7.287985 8.332387 9.610017 10.006604 9.160399 37 H 8.325694 9.172153 10.535232 11.145475 10.466478 38 H 10.066357 10.689623 12.075818 12.870012 12.364813 39 H 8.212278 8.300889 9.605865 10.714787 10.652824 40 H 5.947459 6.223879 7.576580 8.563089 8.369596 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735688 3.975061 4.899999 4.950442 4.019822 45 H 3.456556 4.470870 5.687096 6.109394 5.412458 46 H 3.350336 3.701532 4.811689 5.527921 5.299271 47 H 4.010484 4.736437 5.665500 5.999404 5.443907 48 H 2.669622 3.181068 3.946569 4.291786 3.922667 31 32 33 34 35 31 C 0.000000 32 H 6.409387 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436318 4.886862 4.869255 0.000000 35 H 2.792338 7.124762 4.744669 3.536192 0.000000 36 H 7.799141 8.818178 8.532569 5.316175 5.198978 37 H 9.084494 8.445248 9.244965 5.701563 6.801162 38 H 11.008101 9.197416 10.888843 7.080179 8.937884 39 H 9.483526 7.405421 9.496228 5.052372 8.091740 40 H 7.155499 6.468864 7.561539 2.809140 5.629093 41 H 3.371487 5.128930 4.060125 3.180576 4.515073 42 H 3.388359 7.822312 4.617706 6.935595 6.025897 43 H 2.133850 7.911361 3.967262 6.558013 4.529551 44 H 2.788530 5.163079 2.713080 3.618785 2.592108 45 H 4.095024 4.590955 3.806554 2.511059 3.091589 46 H 4.293519 7.293233 6.157321 2.655524 3.062374 47 H 4.447102 8.529565 6.765457 3.931329 2.517694 48 H 3.119450 7.773437 5.643905 3.749554 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309670 0.000000 38 H 4.711941 2.466507 0.000000 39 H 6.289441 4.958238 4.298490 0.000000 40 H 4.747391 4.295793 4.958644 2.481678 0.000000 41 H 8.267229 8.877208 10.190172 7.484712 5.566210 42 H 11.068915 12.228608 13.944404 11.701717 9.589330 43 H 9.644327 11.083447 13.086447 11.598490 9.273455 44 H 5.964830 7.004196 8.971365 8.267072 6.075267 45 H 4.824977 5.460549 7.270212 6.604307 4.538381 46 H 5.807146 6.867419 8.445320 6.357555 4.010940 47 H 5.388819 6.974155 8.871882 7.525293 5.128669 48 H 6.710661 8.108241 9.922743 8.075982 5.683233 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467864 5.947213 4.492625 0.000000 45 H 4.550983 7.164390 6.059838 1.779223 0.000000 46 H 3.530347 6.492410 6.135812 4.755697 4.369861 47 H 4.901911 6.921632 6.028565 4.926372 4.844849 48 H 3.519742 5.195819 4.634694 4.446661 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367030 0.0722903 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922932558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000021 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3589 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3297 1948. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000046 -0.000004287 -0.000002107 2 9 -0.000001180 -0.000001804 -0.000000543 3 9 0.000001965 0.000004341 0.000001522 4 8 0.000000716 0.000001279 0.000000447 5 7 -0.000002887 0.000001043 0.000001425 6 7 -0.000003070 0.000002259 0.000001981 7 7 -0.000003894 0.000003016 0.000002713 8 7 0.000000690 -0.000001331 -0.000000997 9 7 0.000001151 0.000001532 0.000000306 10 6 -0.000003690 0.000003224 0.000002855 11 6 -0.000003529 0.000001683 0.000002017 12 6 -0.000001883 -0.000000427 0.000000409 13 6 -0.000000094 0.000000098 -0.000000038 14 6 0.000000927 -0.000001558 -0.000001016 15 6 0.000002862 -0.000001142 -0.000001436 16 6 0.000000658 -0.000002209 -0.000001249 17 6 -0.000000038 -0.000003801 -0.000001843 18 6 0.000000447 -0.000002264 -0.000001288 19 6 0.000001040 0.000000923 0.000000113 20 6 0.000000605 -0.000001449 -0.000000881 21 6 -0.000000129 -0.000002266 -0.000001019 22 6 0.000000102 -0.000001537 -0.000000813 23 6 0.000000905 0.000000085 -0.000000224 24 6 0.000001600 0.000000921 0.000000096 25 6 0.000001479 0.000000154 -0.000000370 26 6 0.000000250 0.000000620 0.000000229 27 6 0.000001016 0.000002246 0.000000809 28 6 0.000001146 0.000002802 0.000001043 29 6 0.000000632 0.000001861 0.000000693 30 6 -0.000000246 0.000000262 0.000000234 31 6 -0.000000364 -0.000000309 0.000000008 32 1 -0.000004046 0.000004211 0.000003329 33 1 -0.000003460 0.000001301 0.000001652 34 1 0.000000683 0.000000845 0.000000197 35 1 0.000000322 -0.000002442 -0.000001315 36 1 -0.000000271 -0.000004838 -0.000002299 37 1 -0.000000915 -0.000003436 -0.000001419 38 1 -0.000000585 -0.000002100 -0.000000875 39 1 0.000002301 0.000002149 0.000000327 40 1 0.000002035 0.000000775 -0.000000290 41 1 0.000001510 0.000003046 0.000001013 42 1 0.000000727 0.000002352 0.000000934 43 1 -0.000000724 -0.000000524 -0.000000044 44 1 -0.000002619 -0.000001233 0.000000149 45 1 -0.000002163 -0.000000858 0.000000264 46 1 0.000003405 -0.000000190 -0.000001175 47 1 0.000003467 -0.000002261 -0.000002190 48 1 0.000003098 -0.000000762 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004838 RMS 0.000001836 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 0.000000085 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 58 DE= -1.82D-11 DEPred=-2.18D-11 R= 8.33D-01 Trust test= 8.33D-01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00202 0.00296 0.00410 0.00699 Eigenvalues --- 0.01020 0.01090 0.01297 0.01313 0.01635 Eigenvalues --- 0.01685 0.01819 0.01927 0.02101 0.02111 Eigenvalues --- 0.02153 0.02161 0.02192 0.02200 0.02200 Eigenvalues --- 0.02210 0.02218 0.02226 0.02231 0.02239 Eigenvalues --- 0.02254 0.02268 0.02273 0.02298 0.02456 Eigenvalues --- 0.02485 0.02617 0.03027 0.03568 0.04551 Eigenvalues --- 0.04917 0.05082 0.05405 0.05563 0.05668 Eigenvalues --- 0.05758 0.05933 0.06537 0.06824 0.07364 Eigenvalues --- 0.07814 0.08273 0.08522 0.09570 0.12826 Eigenvalues --- 0.15356 0.15628 0.15917 0.15953 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16016 0.16036 0.16135 0.16804 0.17677 Eigenvalues --- 0.18896 0.19911 0.21480 0.22016 0.22188 Eigenvalues --- 0.22914 0.22949 0.23418 0.23647 0.24172 Eigenvalues --- 0.24619 0.24802 0.24929 0.24974 0.24977 Eigenvalues --- 0.25266 0.25543 0.25973 0.26648 0.27410 Eigenvalues --- 0.28734 0.29268 0.29577 0.30556 0.31501 Eigenvalues --- 0.33139 0.33362 0.34417 0.34563 0.34603 Eigenvalues --- 0.34666 0.34724 0.34985 0.35388 0.35490 Eigenvalues --- 0.35508 0.35546 0.35569 0.35590 0.35612 Eigenvalues --- 0.35724 0.35893 0.36176 0.36365 0.37426 Eigenvalues --- 0.38411 0.39169 0.40298 0.42513 0.42610 Eigenvalues --- 0.43247 0.43773 0.45810 0.46119 0.46619 Eigenvalues --- 0.46927 0.47000 0.47317 0.47656 0.48010 Eigenvalues --- 0.48085 0.48918 0.49842 0.50707 0.52488 Eigenvalues --- 0.53197 0.53855 0.54359 0.56579 0.60225 Eigenvalues --- 0.64826 0.68663 1.29713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.68577853D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47705 0.52295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 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0.00000 0.00000 3.13900 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 -0.00000 0.00000 0.00000 3.13846 D100 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 0.00000 0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 -0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.003230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963170 7.935163 6.652507 2 9 0 -2.032124 10.792583 2.892833 3 9 0 2.331522 9.568298 -0.072468 4 8 0 1.107680 8.410890 4.417652 5 7 0 1.139604 11.153858 5.063910 6 7 0 2.169584 10.877920 5.888392 7 7 0 2.736015 12.511823 4.433118 8 7 0 -0.479090 7.355695 6.488461 9 7 0 3.707064 4.240184 12.055733 10 6 0 3.099838 11.716712 5.474194 11 6 0 1.497584 12.123445 4.200595 12 6 0 -0.086620 10.387391 5.130823 13 6 0 -0.046800 9.169964 4.171860 14 6 0 -1.327765 8.298851 4.358226 15 6 0 -1.293968 7.069443 3.440513 16 6 0 -1.458097 7.853053 5.791283 17 6 0 -2.195133 7.250791 8.028175 18 6 0 -0.874519 7.014103 7.766939 19 6 0 2.936000 4.712660 11.333153 20 6 0 0.108776 6.431316 8.698231 21 6 0 -0.140786 6.387414 10.075635 22 6 0 0.780809 5.822356 10.942779 23 6 0 1.975726 5.298458 10.436275 24 6 0 2.241166 5.346146 9.063892 25 6 0 1.310413 5.910268 8.204080 26 6 0 0.049441 9.668487 2.734891 27 6 0 1.164447 9.370392 1.952908 28 6 0 1.249235 9.868018 0.661420 29 6 0 0.262424 10.663478 0.101313 30 6 0 -0.854620 10.967659 0.872855 31 6 0 -0.938854 10.468371 2.161509 32 1 0 4.072607 11.761352 5.942272 33 1 0 0.829934 12.506513 3.440767 34 1 0 1.008733 8.009121 5.298372 35 1 0 -2.196735 8.914578 4.111032 36 1 0 -2.751933 7.043135 8.929624 37 1 0 -1.053439 6.814224 10.477921 38 1 0 0.587600 5.791343 12.009050 39 1 0 3.170283 4.940222 8.680033 40 1 0 1.505450 5.945631 7.138539 41 1 0 1.961423 8.760572 2.358343 42 1 0 0.373057 11.032136 -0.911280 43 1 0 -1.659546 11.585401 0.492329 44 1 0 -0.930268 11.037359 4.891352 45 1 0 -0.179720 10.045057 6.163222 46 1 0 -0.401045 6.477169 3.649870 47 1 0 -2.177324 6.448402 3.604673 48 1 0 -1.274217 7.375604 2.392152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813194 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668266 4.225624 4.795682 0.000000 5 N 5.451274 3.860563 5.506093 2.818251 0.000000 6 N 5.965639 5.160911 6.105177 3.062181 1.347877 7 N 7.638863 5.297491 5.397060 4.412411 2.188721 8 N 2.556041 5.210820 7.472680 2.814165 4.367557 9 N 9.345574 12.642426 13.318190 9.082504 10.162496 10 C 7.242141 5.818459 5.997620 4.001679 2.080302 11 C 6.591806 3.992527 5.048099 3.739279 1.346686 12 C 4.074738 2.992953 5.795909 2.416924 1.447609 13 C 4.022879 2.865364 4.881537 1.403364 2.477729 14 C 2.840870 2.976943 5.884975 2.438745 3.838876 15 C 3.721910 3.834918 5.632894 2.919279 5.023956 16 C 1.735999 4.167895 7.189357 2.963318 4.262914 17 C 1.717763 6.240400 9.564616 5.028945 5.928007 18 C 2.540231 6.274859 8.846406 4.134954 5.338598 19 C 8.191043 11.527650 12.410915 8.052566 9.166214 20 C 3.985398 7.570122 9.576347 4.820776 6.047586 21 C 4.698849 8.635699 10.918531 6.137254 7.033901 22 C 6.073530 9.870024 11.737651 7.027420 7.944479 23 C 6.757353 10.156367 11.348648 6.831147 7.990439 24 C 6.293084 9.273976 10.065178 5.680228 7.137423 25 C 4.977057 7.951031 9.106322 4.542164 6.114334 26 C 5.237170 2.370959 3.619282 2.352255 2.969699 27 C 6.417425 3.622727 2.345928 2.645530 3.586043 28 C 7.574524 4.074474 1.341555 4.031444 4.587737 29 C 7.795274 3.615827 2.347507 4.941598 5.063328 30 C 6.859037 2.344670 3.606016 4.790957 4.645055 31 C 5.539319 1.354691 4.061545 3.675827 3.635081 32 H 8.040294 6.892411 6.634603 4.726612 3.121390 33 H 6.752788 3.380704 4.819823 4.219665 2.135454 34 H 4.197042 4.772953 5.746889 0.973076 3.156180 35 H 2.829447 2.244551 6.199527 3.356616 4.129589 36 H 2.454709 7.142781 10.642163 6.093050 6.854622 37 H 4.420110 8.620830 11.417250 6.629226 7.276907 38 H 6.774695 10.722908 12.777705 8.047474 8.791829 39 H 7.120378 9.736880 9.936240 5.870925 7.470560 40 H 4.915591 7.350740 8.112011 3.693095 5.618146 41 H 6.585800 4.512556 2.588095 2.256526 3.704498 42 H 8.827940 4.507057 2.584959 5.983988 6.025389 43 H 7.278150 2.555347 4.507364 5.757015 5.377809 44 H 4.105846 2.295230 6.118573 3.357970 2.080317 45 H 3.526846 3.832184 6.739248 2.715679 2.044148 46 H 4.207857 4.675074 5.556780 2.570023 5.122942 47 H 3.480992 4.404510 6.601879 3.911975 5.939083 48 H 4.616957 3.535654 4.887087 3.293616 5.219198 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447654 6.414592 0.000000 9 N 9.190184 11.290138 7.630519 0.000000 10 C 1.319282 1.359562 5.732010 9.979171 0.000000 11 C 2.202630 1.318566 5.645619 11.345960 2.086793 12 C 2.430017 3.601010 3.344906 10.006726 3.469656 13 C 3.282675 4.356643 2.974069 10.027446 4.252450 14 C 4.607001 5.853978 2.479454 10.053552 5.703580 15 C 5.700246 6.844380 3.167957 10.355532 6.711073 16 C 4.724333 6.413995 1.300721 8.886790 5.983576 17 C 6.065104 8.057241 2.307928 7.753768 7.382682 18 C 5.265414 7.373957 1.381142 6.861435 6.570139 19 C 8.260947 10.415250 6.489955 1.157538 9.132962 20 C 5.649284 7.878207 2.466404 5.387166 6.875775 21 C 6.560141 8.810356 3.730929 4.830873 7.750892 22 C 7.282462 9.536640 4.876415 3.507834 8.368199 23 C 7.200779 9.415338 5.083659 2.596174 8.190230 24 C 6.378828 8.546103 4.250991 3.510431 7.362565 25 C 5.547806 7.735182 2.869657 4.834082 6.661015 26 C 3.987769 4.264530 4.440455 11.389591 4.583004 27 C 4.332549 4.299984 5.227950 11.612537 4.653000 28 C 5.402609 4.840034 6.576723 12.943872 5.477700 29 C 6.097010 5.319734 7.230970 14.001158 6.166690 30 C 5.857429 5.287019 6.687475 13.824783 6.113193 31 C 4.870295 4.779181 5.350013 12.580562 5.370593 32 H 2.098774 2.151100 6.358151 9.699279 1.080449 33 H 3.230766 2.148938 6.126410 12.281194 3.148186 34 H 3.150509 4.899643 2.014173 8.194377 4.260266 35 H 5.106708 6.113587 3.321533 10.946372 6.145230 36 H 6.940893 8.957829 3.350043 7.703748 8.247760 37 H 6.925697 9.130293 4.066800 5.637159 8.143795 38 H 8.114086 10.352551 5.836260 3.484154 9.172006 39 H 6.637086 8.692181 4.894428 3.489060 7.496878 40 H 5.131415 7.207529 2.519779 5.651058 6.214298 41 H 4.121619 4.356211 4.998766 10.840690 4.443341 42 H 7.034688 6.027904 8.306536 15.012982 6.976980 43 H 6.654342 5.975704 7.432192 14.712751 6.891151 44 H 3.260152 3.978148 4.038436 10.910307 4.128315 45 H 2.507673 4.192817 2.725449 9.139220 3.744956 46 H 5.566482 6.846289 2.972457 9.619730 6.560271 47 H 6.612988 7.848077 3.467479 10.531983 7.687564 48 H 6.029070 6.828489 4.172814 11.314982 6.890324 11 12 13 14 15 11 C 0.000000 12 C 2.527629 0.000000 13 C 3.333016 1.550266 0.000000 14 C 4.757622 2.549382 1.560270 0.000000 15 C 5.823524 3.914540 2.549997 1.534531 0.000000 16 C 5.431628 2.956354 2.519632 1.506444 2.483365 17 C 7.213133 4.762220 4.813495 3.913986 4.678849 18 C 6.667162 4.353041 4.272873 3.670876 4.347063 19 C 10.385671 8.933516 8.946998 8.926930 9.259634 20 C 7.386329 5.330583 5.292677 4.938318 5.478914 21 C 8.372717 6.360339 6.527325 6.144206 6.769034 22 C 9.256054 7.441156 7.598471 7.344076 7.883141 23 C 9.257040 7.635335 7.636889 7.540431 7.922624 24 C 8.374745 6.804540 6.617276 6.602956 6.862165 25 C 7.393680 5.607249 5.359706 5.239838 5.551401 26 C 3.205031 2.505160 1.524030 2.531366 3.009598 27 C 3.569647 3.563510 2.535949 3.625587 3.681188 28 C 4.204092 4.693594 3.806596 4.771750 4.692895 29 C 4.523411 5.049162 4.346902 5.122643 5.146815 30 C 4.235866 4.365412 3.842878 4.415225 4.688495 31 C 3.582370 3.090257 2.554042 3.111853 3.648927 32 H 3.129744 4.454816 5.178722 6.607733 7.554663 33 H 1.081590 2.861300 3.526431 4.816826 5.837182 34 H 4.286229 2.623745 1.931511 2.535161 3.104362 35 H 4.894164 2.767985 2.165905 1.093312 2.160812 36 H 8.138283 5.720038 5.871751 4.950026 5.679498 37 H 8.608157 6.503362 6.806559 6.303177 7.046141 38 H 10.094333 8.299894 8.557985 8.275949 8.865307 39 H 8.629135 7.271585 6.968784 7.084549 7.205253 40 H 6.840831 5.127850 4.648332 4.614639 4.772325 41 H 3.862378 3.811518 2.736678 3.877045 3.824732 42 H 5.346661 6.093768 5.429758 6.175058 6.117190 43 H 4.899816 5.042316 4.687668 5.084943 5.405489 44 H 2.747944 1.091580 2.187544 2.818094 4.240468 45 H 3.314355 1.091653 2.179215 2.761386 4.184372 46 H 5.982351 4.193081 2.765702 2.163124 1.091755 47 H 6.787208 4.713366 3.502533 2.171118 1.092226 48 H 5.787517 4.240469 2.809563 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721930 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420838 23 C 6.316094 5.196789 4.265290 1.438636 2.790997 24 C 5.538871 4.937726 3.764527 2.456348 2.420411 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861347 6.237165 5.763762 10.335500 6.785590 27 C 4.890111 7.258675 6.596396 10.621764 7.433169 28 C 6.140458 8.542988 7.946292 11.971165 8.814869 29 C 6.575291 8.973359 8.565769 12.989014 9.583413 30 C 5.852853 8.173780 7.947288 12.763684 9.096321 31 C 4.503860 6.807997 6.584599 11.500511 7.753972 32 H 6.773942 7.998795 7.095058 8.946370 7.191422 33 H 5.693391 7.603812 7.196352 11.290236 8.066537 34 H 2.520430 4.276874 3.260448 7.141400 3.854664 35 H 2.120298 4.255843 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600049 2.934540 37 H 4.817415 2.737756 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671212 3.405930 39 H 6.184768 5.878039 4.636286 2.673149 3.405366 40 H 3.773058 4.023583 2.683426 4.600161 2.149240 41 H 4.929684 7.190508 6.351821 9.893564 7.003708 42 H 7.640945 10.040320 9.644299 14.015370 10.657396 43 H 6.484591 8.710033 8.627455 13.633675 9.850299 44 H 3.350863 5.077168 4.945573 9.820725 6.065276 45 H 2.564657 3.917635 3.498762 8.054214 4.423644 46 H 2.756096 4.794455 4.178843 8.560503 5.074246 47 H 2.696590 4.495723 4.397928 9.428059 5.583089 48 H 3.437421 5.712130 5.401738 10.235170 6.524645 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042894 9.093792 9.061956 7.971358 6.754724 27 C 8.751028 9.672307 9.444912 8.241358 7.146392 28 C 10.132828 11.058623 10.814642 9.593373 8.518172 29 C 10.859760 11.884552 11.769890 10.607415 9.452308 30 C 10.304336 11.425941 11.472127 10.405690 9.165775 31 C 8.940050 10.082331 10.183051 9.164748 7.896085 32 H 7.982267 8.432834 8.146287 7.365702 6.854246 33 H 9.077838 10.047913 10.109700 9.213141 8.150489 34 H 5.174318 6.057493 5.889043 4.773831 3.597129 35 H 6.796320 8.068480 8.396097 7.547151 6.170819 36 H 2.925987 4.245393 5.259720 5.275304 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343126 9.149836 8.788597 7.530003 6.536107 42 H 11.939421 12.954798 12.814469 11.632900 10.497712 43 H 11.007518 12.181130 12.313526 11.296705 10.024914 44 H 7.008713 8.169688 8.492701 7.736794 6.502452 45 H 5.356010 6.449650 6.740560 6.029456 4.845831 46 H 6.431659 7.417013 7.286543 6.129611 4.898091 47 H 6.784140 7.936642 8.077190 7.109226 5.797279 48 H 7.829246 8.930226 8.921020 7.809529 6.527330 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554570 5.485355 6.280410 7.059719 7.113825 33 H 3.026850 3.487245 3.855157 3.856268 3.435107 34 H 3.200808 3.615168 5.001467 5.883197 5.640056 35 H 2.739972 4.020300 4.968257 5.018363 4.062291 36 H 7.287996 8.332390 9.610021 10.006613 9.160415 37 H 8.325724 9.172179 10.535258 11.145504 10.466510 38 H 10.066375 10.689638 12.075834 12.870029 12.364833 39 H 8.212238 8.300843 9.605819 10.714744 10.652786 40 H 5.947414 6.223829 7.576532 8.563045 8.369557 41 H 2.149832 1.082326 2.147836 3.406146 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409440 3.874854 3.382159 2.167211 1.083657 44 H 2.735683 3.975055 4.899992 4.950432 4.019813 45 H 3.456555 4.470873 5.687098 6.109393 5.412454 46 H 3.350319 3.701511 4.811665 5.527896 5.299249 47 H 4.010480 4.736432 5.665494 5.999397 5.443901 48 H 2.669617 3.181069 3.946565 4.291774 3.922650 31 32 33 34 35 31 C 0.000000 32 H 6.409424 0.000000 33 H 2.986492 4.162658 0.000000 34 H 4.436317 4.886837 4.869210 0.000000 35 H 2.792343 7.124761 4.744679 3.536191 0.000000 36 H 7.799158 8.818174 8.532633 5.316176 5.198978 37 H 9.084526 8.445268 9.245041 5.701584 6.801168 38 H 11.008121 9.197396 10.888881 7.080191 8.937886 39 H 9.483490 7.405224 9.496099 5.052333 8.091733 40 H 7.155461 6.468691 7.561416 2.809080 5.629086 41 H 3.371488 5.128970 4.060047 3.180577 4.515076 42 H 3.388359 7.822378 4.617665 6.935595 6.025903 43 H 2.133850 7.911411 3.967272 6.558013 4.529556 44 H 2.788524 5.163077 2.713102 3.618786 2.592111 45 H 4.095019 4.590945 3.806564 2.511060 3.091571 46 H 4.293500 7.293234 6.157274 2.655543 3.062374 47 H 4.447098 8.529564 6.765440 3.931338 2.517697 48 H 3.119434 7.773460 5.643870 3.749576 2.484759 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481676 0.000000 41 H 8.267228 8.877230 10.190185 7.484663 5.566154 42 H 11.068924 12.228637 13.944421 11.701673 9.589287 43 H 9.644347 11.083481 13.086468 11.598454 9.273420 44 H 5.964891 7.004269 8.971412 8.267024 6.075217 45 H 4.825017 5.460613 7.270253 6.604256 4.538319 46 H 5.807133 6.867424 8.445335 6.357604 4.010993 47 H 5.388784 6.974130 8.871871 7.525343 5.128724 48 H 6.710643 8.108240 9.922751 8.076021 5.683270 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947203 4.492617 0.000000 45 H 4.550989 7.164388 6.059833 1.779224 0.000000 46 H 3.530329 6.492384 6.135790 4.755700 4.369868 47 H 4.901907 6.921625 6.028560 4.926380 4.844845 48 H 3.519751 5.195806 4.634673 4.446656 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926802842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000001 -0.000015 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1279 224. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000210 -0.000004307 -0.000002149 2 9 -0.000001178 -0.000001790 -0.000000582 3 9 0.000002077 0.000004321 0.000001419 4 8 0.000000750 0.000001056 0.000000350 5 7 -0.000002998 0.000001339 0.000001239 6 7 -0.000002655 0.000001727 0.000001661 7 7 -0.000003982 0.000002887 0.000002835 8 7 0.000000736 -0.000001417 -0.000000785 9 7 0.000001109 0.000001578 0.000000305 10 6 -0.000003613 0.000003535 0.000003005 11 6 -0.000003926 0.000001697 0.000002193 12 6 -0.000001914 -0.000000659 0.000000405 13 6 -0.000000274 0.000000284 0.000000254 14 6 0.000001301 -0.000001475 -0.000000981 15 6 0.000002793 -0.000001116 -0.000001329 16 6 0.000000300 -0.000002214 -0.000001224 17 6 -0.000000082 -0.000003833 -0.000001790 18 6 0.000000433 -0.000002239 -0.000001409 19 6 0.000001170 0.000000818 0.000000165 20 6 0.000000555 -0.000001428 -0.000000749 21 6 -0.000000172 -0.000002229 -0.000001125 22 6 0.000000116 -0.000001494 -0.000000811 23 6 0.000000818 0.000000144 -0.000000138 24 6 0.000001484 0.000000963 -0.000000111 25 6 0.000001603 0.000000055 -0.000000404 26 6 0.000000289 0.000000690 0.000000151 27 6 0.000001226 0.000002132 0.000000723 28 6 0.000000877 0.000002848 0.000001218 29 6 0.000000711 0.000001903 0.000000557 30 6 -0.000000135 0.000000236 0.000000274 31 6 -0.000000463 -0.000000229 -0.000000078 32 1 -0.000003990 0.000004182 0.000003329 33 1 -0.000003413 0.000001370 0.000001704 34 1 0.000000627 0.000000935 0.000000078 35 1 0.000000291 -0.000002456 -0.000001357 36 1 -0.000000218 -0.000004863 -0.000002277 37 1 -0.000000892 -0.000003388 -0.000001415 38 1 -0.000000569 -0.000002072 -0.000000828 39 1 0.000002336 0.000002103 0.000000331 40 1 0.000002011 0.000000752 -0.000000273 41 1 0.000001466 0.000003061 0.000001025 42 1 0.000000720 0.000002344 0.000000981 43 1 -0.000000749 -0.000000519 -0.000000013 44 1 -0.000002607 -0.000001268 0.000000093 45 1 -0.000002225 -0.000000720 0.000000345 46 1 0.000003447 -0.000000179 -0.000001186 47 1 0.000003465 -0.000002260 -0.000002211 48 1 0.000003133 -0.000000807 -0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000077 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 59 DE= 1.46D-11 DEPred=-4.00D-11 R=-3.64D-01 Trust test=-3.64D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00266 0.00342 0.00391 0.00697 Eigenvalues --- 0.01001 0.01075 0.01263 0.01311 0.01644 Eigenvalues --- 0.01684 0.01815 0.01930 0.02100 0.02107 Eigenvalues --- 0.02153 0.02161 0.02192 0.02200 0.02203 Eigenvalues --- 0.02210 0.02220 0.02225 0.02232 0.02240 Eigenvalues --- 0.02251 0.02266 0.02272 0.02296 0.02452 Eigenvalues --- 0.02487 0.02624 0.03042 0.03573 0.04567 Eigenvalues --- 0.04872 0.05030 0.05381 0.05563 0.05673 Eigenvalues --- 0.05729 0.05931 0.06539 0.06869 0.07175 Eigenvalues --- 0.07818 0.08273 0.08555 0.09518 0.12719 Eigenvalues --- 0.15074 0.15438 0.15923 0.15955 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16019 0.16046 0.16170 0.16878 0.17394 Eigenvalues --- 0.18904 0.19746 0.21309 0.21994 0.22072 Eigenvalues --- 0.22812 0.22961 0.23457 0.23690 0.24203 Eigenvalues --- 0.24605 0.24782 0.24907 0.24970 0.24991 Eigenvalues --- 0.25244 0.25426 0.25966 0.26564 0.27456 Eigenvalues --- 0.28810 0.29220 0.29619 0.30522 0.31728 Eigenvalues --- 0.33234 0.33365 0.34283 0.34547 0.34569 Eigenvalues --- 0.34665 0.34720 0.35001 0.35385 0.35489 Eigenvalues --- 0.35511 0.35543 0.35554 0.35593 0.35681 Eigenvalues --- 0.35721 0.35897 0.36269 0.36298 0.37270 Eigenvalues --- 0.38478 0.38995 0.40464 0.42527 0.42642 Eigenvalues --- 0.43091 0.43646 0.45808 0.45949 0.46631 Eigenvalues --- 0.46931 0.47019 0.47357 0.47643 0.48016 Eigenvalues --- 0.48092 0.49149 0.49805 0.50733 0.52550 Eigenvalues --- 0.52882 0.53940 0.54365 0.56682 0.60154 Eigenvalues --- 0.64779 0.68412 1.29786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-9.28834898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61983 0.38017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 -0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 -0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 0.00000 1.85667 A18 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 -0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 -0.00000 0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 -0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 -0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91080 A32 1.88912 -0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20444 -0.00000 -0.00000 0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 -0.00000 0.00000 0.00000 2.11154 A49 2.09051 0.00000 -0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 -0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 -0.00000 0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 -0.00000 0.00000 0.00000 2.08741 A55 2.10433 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3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00160 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.736125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.935235 6.652531 2 9 0 -2.032132 10.792556 2.892815 3 9 0 2.331547 9.568312 -0.072455 4 8 0 1.107692 8.410908 4.417663 5 7 0 1.139577 11.153885 5.063905 6 7 0 2.169566 10.877961 5.888382 7 7 0 2.735963 12.511881 4.433113 8 7 0 -0.479086 7.355680 6.488459 9 7 0 3.707036 4.240092 12.055711 10 6 0 3.099803 11.716772 5.474185 11 6 0 1.497537 12.123483 4.200593 12 6 0 -0.086634 10.387399 5.130819 13 6 0 -0.046795 9.169969 4.171861 14 6 0 -1.327751 8.298841 4.358226 15 6 0 -1.293929 7.069423 3.440528 16 6 0 -1.458086 7.853060 5.791288 17 6 0 -2.195111 7.250860 8.028200 18 6 0 -0.874509 7.014121 7.766947 19 6 0 2.935979 4.712588 11.333137 20 6 0 0.108779 6.431313 8.698234 21 6 0 -0.140759 6.387449 10.075643 22 6 0 0.780829 5.822369 10.942781 23 6 0 1.975713 5.298410 10.436266 24 6 0 2.241130 5.346060 9.063876 25 6 0 1.310385 5.910204 8.204071 26 6 0 0.049447 9.668486 2.734890 27 6 0 1.164462 9.370401 1.952915 28 6 0 1.249250 9.868022 0.661425 29 6 0 0.262433 10.663465 0.101307 30 6 0 -0.854619 10.967635 0.872842 31 6 0 -0.938854 10.468353 2.161499 32 1 0 4.072573 11.761428 5.942261 33 1 0 0.829880 12.506543 3.440768 34 1 0 1.008740 8.009131 5.298379 35 1 0 -2.196726 8.914553 4.111018 36 1 0 -2.751905 7.043235 8.929660 37 1 0 -1.053387 6.814306 10.477938 38 1 0 0.587638 5.791386 12.009057 39 1 0 3.170222 4.940088 8.680008 40 1 0 1.505403 5.945538 7.138525 41 1 0 1.961444 8.760594 2.358358 42 1 0 0.373067 11.032119 -0.911286 43 1 0 -1.659552 11.585364 0.492308 44 1 0 -0.930291 11.037353 4.891341 45 1 0 -0.179733 10.045070 6.163219 46 1 0 -0.401005 6.477159 3.649904 47 1 0 -2.177282 6.448376 3.604683 48 1 0 -1.274166 7.375571 2.392163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813162 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668255 4.225624 4.795682 0.000000 5 N 5.451217 3.860561 5.506090 2.818256 0.000000 6 N 5.965590 5.160909 6.105162 3.062179 1.347877 7 N 7.638804 5.297483 5.397064 4.412424 2.188721 8 N 2.556041 5.210828 7.472683 2.814173 4.367584 9 N 9.345573 12.642448 13.318195 9.082515 10.162566 10 C 7.242089 5.818454 5.997609 4.001685 2.080302 11 C 6.591745 3.992520 5.048110 3.739293 1.346685 12 C 4.074681 2.992954 5.795909 2.416924 1.447609 13 C 4.022857 2.865364 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884977 2.438744 3.838876 15 C 3.721944 3.834926 5.632901 2.919274 5.023957 16 C 1.735999 4.167891 7.189359 2.963318 4.262909 17 C 1.717763 6.240381 9.564614 5.028936 5.927968 18 C 2.540231 6.274857 8.846407 4.134953 5.338598 19 C 8.191042 11.527670 12.410920 8.052577 9.166278 20 C 3.985398 7.570128 9.576349 4.820780 6.047610 21 C 4.698850 8.635698 10.918520 6.137243 7.033896 22 C 6.073531 9.870029 11.737642 7.027414 7.944492 23 C 6.757352 10.156383 11.348652 6.831156 7.990493 24 C 6.293082 9.274001 10.065195 5.680253 7.137509 25 C 4.977055 7.951051 9.106339 4.542190 6.114410 26 C 5.237153 2.370959 3.619282 2.352255 2.969697 27 C 6.417416 3.622727 2.345928 2.645531 3.586041 28 C 7.574515 4.074474 1.341556 4.031444 4.587734 29 C 7.795262 3.615827 2.347506 4.941599 5.063326 30 C 6.859018 2.344670 3.606016 4.790957 4.645052 31 C 5.539297 1.354691 4.061545 3.675828 3.635078 32 H 8.040246 6.892406 6.634586 4.726616 3.121391 33 H 6.752725 3.380697 4.819849 4.219683 2.135455 34 H 4.197029 4.772954 5.746888 0.973076 3.156196 35 H 2.829443 2.244550 6.199525 3.356616 4.129591 36 H 2.454710 7.142757 10.642160 6.093039 6.854571 37 H 4.420112 8.620818 11.417229 6.629202 7.276867 38 H 6.774697 10.722909 12.777689 8.047460 8.791825 39 H 7.120376 9.736913 9.936269 5.870963 7.470676 40 H 4.915587 7.350768 8.112043 3.693144 5.618253 41 H 6.585796 4.512556 2.588095 2.256526 3.704496 42 H 8.827929 4.507056 2.584959 5.983989 6.025386 43 H 7.278128 2.555346 4.507364 5.757015 5.377806 44 H 4.105779 2.295231 6.118573 3.357969 2.080316 45 H 3.526784 3.832187 6.739248 2.715679 2.044149 46 H 4.207886 4.675084 5.556800 2.570020 5.122944 47 H 3.481050 4.404512 6.601885 3.911972 5.939083 48 H 4.616990 3.535668 4.887087 3.293603 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447686 6.414624 0.000000 9 N 9.190270 11.290238 7.630518 0.000000 10 C 1.319282 1.359562 5.732044 9.979277 0.000000 11 C 2.202630 1.318566 5.645646 11.346040 2.086793 12 C 2.430018 3.601010 3.344926 10.006771 3.469656 13 C 3.282672 4.356647 2.974079 10.027463 4.252450 14 C 4.607001 5.853980 2.479451 10.053547 5.703583 15 C 5.700241 6.844385 3.167932 10.355488 6.711073 16 C 4.724332 6.413993 1.300721 8.886789 5.983576 17 C 6.065071 8.057201 2.307928 7.753767 7.382647 18 C 5.265420 7.373962 1.381142 6.861435 6.570148 19 C 8.261027 10.415340 6.489954 1.157538 9.133058 20 C 5.649318 7.878240 2.466404 5.387165 6.875813 21 C 6.560141 8.810354 3.730928 4.830874 7.750893 22 C 7.282483 9.536661 4.876414 3.507834 8.368224 23 C 7.200849 9.415412 5.083658 2.596174 8.190312 24 C 6.378936 8.546217 4.250991 3.510430 7.362689 25 C 5.547902 7.735279 2.869657 4.834082 6.661121 26 C 3.987761 4.264531 4.440461 11.389606 4.582999 27 C 4.332536 4.299988 5.227955 11.612547 4.652993 28 C 5.402596 4.840035 6.576727 12.943881 5.477690 29 C 6.096999 5.319731 7.230975 14.001171 6.166680 30 C 5.857420 5.287013 6.687481 13.824800 6.113184 31 C 4.870289 4.779176 5.350020 12.580579 5.370586 32 H 2.098774 2.151100 6.358187 9.699401 1.080449 33 H 3.230766 2.148938 6.126434 12.281265 3.148186 34 H 3.150524 4.899667 2.014179 8.194388 4.260288 35 H 5.106711 6.113586 3.321536 10.946376 6.145232 36 H 6.940847 8.957774 3.350043 7.703747 8.247711 37 H 6.925657 9.130248 4.066798 5.637160 8.143752 38 H 8.114087 10.352550 5.836259 3.484154 9.172008 39 H 6.637230 8.692338 4.894428 3.489059 7.497046 40 H 5.131546 7.207662 2.519779 5.651058 6.214442 41 H 4.121605 4.356219 4.998771 10.840696 4.443336 42 H 7.034676 6.027900 8.306540 15.012995 6.976968 43 H 6.654335 5.975695 7.432197 14.712769 6.891141 44 H 3.260155 3.978144 4.038452 10.910351 4.128314 45 H 2.507678 4.192816 2.725475 9.139268 3.744959 46 H 5.566477 6.846302 2.972422 9.619670 6.560274 47 H 6.612987 7.848081 3.467454 10.531933 7.687566 48 H 6.029060 6.828491 4.172792 11.314935 6.890319 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333022 1.550266 0.000000 14 C 4.757624 2.549381 1.560270 0.000000 15 C 5.823531 3.914539 2.549997 1.534530 0.000000 16 C 5.431623 2.956345 2.519630 1.506444 2.483366 17 C 7.213091 4.762182 4.813480 3.913986 4.678865 18 C 6.667163 4.353036 4.272871 3.670874 4.347053 19 C 10.385743 8.933556 8.947013 8.926925 9.259593 20 C 7.386354 5.330597 5.292683 4.938315 5.478891 21 C 8.372712 6.360332 6.527318 6.144203 6.769020 22 C 9.256069 7.441163 7.598470 7.344072 7.883119 23 C 9.257100 7.635369 7.636902 7.540427 7.922587 24 C 8.374839 6.804597 6.617302 6.602952 6.862118 25 C 7.393761 5.607301 5.359731 5.239835 5.551358 26 C 3.205037 2.505160 1.524030 2.531367 3.009604 27 C 3.569658 3.563509 2.535950 3.625588 3.681193 28 C 4.204101 4.693594 3.806596 4.771751 4.692903 29 C 4.523415 5.049162 4.346903 5.122644 5.146824 30 C 4.235865 4.365414 3.842878 4.415225 4.688504 31 C 3.582369 3.090258 2.554042 3.111854 3.648935 32 H 3.129744 4.454817 5.178722 6.607736 7.554662 33 H 1.081590 2.861300 3.526440 4.816830 5.837194 34 H 4.286251 2.623753 1.931512 2.535155 3.104343 35 H 4.894164 2.767988 2.165905 1.093312 2.160812 36 H 8.138227 5.719991 5.871734 4.950027 5.679520 37 H 8.608114 6.503329 6.806539 6.303173 7.046139 38 H 10.094329 8.299889 8.557977 8.275945 8.865290 39 H 8.629264 7.271661 6.968822 7.084546 7.205197 40 H 6.840944 5.127924 4.648372 4.614636 4.772269 41 H 3.862391 3.811516 2.736678 3.877047 3.824736 42 H 5.346665 6.093769 5.429759 6.175059 6.117199 43 H 4.899813 5.042318 4.687668 5.084943 5.405498 44 H 2.747938 1.091580 2.187543 2.818091 4.240467 45 H 3.314353 1.091654 2.179216 2.761387 4.184371 46 H 5.982365 4.193079 2.765705 2.163124 1.091755 47 H 6.787212 4.713365 3.502533 2.171118 1.092226 48 H 5.787523 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937724 3.764526 2.456348 2.420410 25 C 4.154593 3.757232 2.486658 3.723963 1.399860 26 C 3.861346 6.237154 5.763761 10.335513 6.785594 27 C 4.890112 7.258669 6.596395 10.621773 7.433172 28 C 6.140459 8.542982 7.946292 11.971173 8.814871 29 C 6.575290 8.973351 8.565768 12.989025 9.583417 30 C 5.852850 8.173768 7.947286 12.763699 9.096325 31 C 4.503857 6.807983 6.584597 11.500527 7.753976 32 H 6.773944 7.998764 7.095070 8.946482 7.191466 33 H 5.693385 7.603769 7.196350 11.290300 8.066558 34 H 2.520426 4.276864 3.260445 7.141411 3.854667 35 H 2.120298 4.255843 4.327323 9.806130 5.703017 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737760 2.724223 4.589512 2.159782 38 H 6.862663 5.071586 4.650640 2.671212 3.405930 39 H 6.184768 5.878037 4.636285 2.673148 3.405366 40 H 3.773057 4.023580 2.683424 4.600161 2.149239 41 H 4.929687 7.190505 6.351821 9.893570 7.003710 42 H 7.640945 10.040313 9.644298 14.015381 10.657399 43 H 6.484587 8.710018 8.627452 13.633691 9.850303 44 H 3.350850 5.077124 4.945566 9.820766 6.065288 45 H 2.564650 3.917590 3.498758 8.054259 4.423662 46 H 2.756093 4.794466 4.178825 8.560446 5.074211 47 H 2.696595 4.495754 4.397924 9.428012 5.583067 48 H 3.437422 5.712145 5.401729 10.235126 6.524622 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042887 9.093789 9.061967 7.971380 6.754745 27 C 8.751018 9.672301 9.444919 8.241378 7.146412 28 C 10.132819 11.058617 10.814648 9.593391 8.518190 29 C 10.859753 11.884549 11.769899 10.607435 9.452326 30 C 10.304331 11.425941 11.472139 10.405711 9.165793 31 C 8.940046 10.082331 10.183064 9.164770 7.896105 32 H 7.982272 8.432865 8.146380 7.365841 6.854363 33 H 9.077831 10.047924 10.109753 9.213224 8.150560 34 H 5.174307 6.057487 5.889052 4.773857 3.597156 35 H 6.796323 8.068484 8.396101 7.547153 6.170821 36 H 2.925989 4.245395 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343115 9.149827 8.788602 7.530023 6.536127 42 H 11.939413 12.954794 12.814478 11.632919 10.497729 43 H 11.007514 12.181131 12.313539 11.296726 10.024931 44 H 7.008706 8.169696 8.492734 7.736846 6.502497 45 H 5.356003 6.449659 6.740598 6.029518 4.845890 46 H 6.431632 7.416976 7.286490 6.129548 4.898033 47 H 6.784133 7.936624 8.077148 7.109168 5.797225 48 H 7.829231 8.930202 8.920981 7.809480 6.527287 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554563 5.485344 6.280395 7.059704 7.113813 33 H 3.026864 3.487268 3.855180 3.856284 3.435115 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739970 4.020298 4.968254 5.018360 4.062287 36 H 7.287982 8.332383 9.610014 10.006603 9.160399 37 H 8.325705 9.172158 10.535238 11.145486 10.466494 38 H 10.066366 10.689625 12.075821 12.870020 12.364827 39 H 8.212272 8.300875 9.605849 10.714774 10.652817 40 H 5.947449 6.223864 7.576564 8.563074 8.369585 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899993 4.950435 4.019815 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350332 3.701528 4.811684 5.527915 5.299266 47 H 4.010483 4.736436 5.665498 5.999402 5.443904 48 H 2.669620 3.181068 3.946568 4.291783 3.922662 31 32 33 34 35 31 C 0.000000 32 H 6.409416 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436318 4.886859 4.869232 0.000000 35 H 2.792340 7.124764 4.744678 3.536189 0.000000 36 H 7.799140 8.818128 8.532575 5.316165 5.198977 37 H 9.084511 8.445226 9.244999 5.701561 6.801171 38 H 11.008116 9.197401 10.888875 7.080179 8.937891 39 H 9.483522 7.405415 9.496214 5.052370 8.091736 40 H 7.155491 6.468847 7.561516 2.809133 5.629087 41 H 3.371488 5.128960 4.060072 3.180576 4.515075 42 H 3.388359 7.822362 4.617681 6.935595 6.025899 43 H 2.133850 7.911399 3.967273 6.558013 4.529553 44 H 2.788525 5.163077 2.713094 3.618791 2.592111 45 H 4.095021 4.590949 3.806561 2.511069 3.091579 46 H 4.293514 7.293236 6.157295 2.655520 3.062374 47 H 4.447101 8.529565 6.765447 3.931323 2.517694 48 H 3.119446 7.773451 5.643886 3.749553 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309661 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747396 4.295793 4.958643 2.481677 0.000000 41 H 8.267224 8.877208 10.190169 7.484696 5.566193 42 H 11.068914 12.228620 13.944411 11.701703 9.589314 43 H 9.644329 11.083466 13.086465 11.598485 9.273445 44 H 5.964837 7.004238 8.971409 8.267095 6.075280 45 H 4.824963 5.460577 7.270249 6.604337 4.538400 46 H 5.807150 6.867409 8.445303 6.357530 4.010921 47 H 5.388825 6.974144 8.871862 7.525269 5.128651 48 H 6.710665 8.108237 9.922732 8.075962 5.683216 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947205 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530344 6.492404 6.135806 4.755700 4.369863 47 H 4.901911 6.921630 6.028563 4.926377 4.844845 48 H 3.519745 5.195815 4.634688 4.446660 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367028 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922449689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000032 0.000021 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2848 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3481 3334. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000002 -0.000004253 -0.000002063 2 9 -0.000001188 -0.000001808 -0.000000540 3 9 0.000001987 0.000004317 0.000001507 4 8 0.000000758 0.000001304 0.000000314 5 7 -0.000002891 0.000000936 0.000001573 6 7 -0.000003029 0.000001978 0.000001798 7 7 -0.000003800 0.000003129 0.000002992 8 7 0.000000816 -0.000001211 -0.000000874 9 7 0.000001220 0.000001556 0.000000401 10 6 -0.000003722 0.000003342 0.000002608 11 6 -0.000003571 0.000001729 0.000001984 12 6 -0.000001895 -0.000000246 0.000000445 13 6 -0.000000066 -0.000000072 0.000000002 14 6 0.000000922 -0.000001449 -0.000001056 15 6 0.000002764 -0.000001136 -0.000001443 16 6 0.000000599 -0.000002346 -0.000001277 17 6 -0.000000114 -0.000004012 -0.000001933 18 6 0.000000431 -0.000002156 -0.000001260 19 6 0.000001005 0.000000892 0.000000031 20 6 0.000000542 -0.000001438 -0.000000829 21 6 -0.000000197 -0.000002225 -0.000000977 22 6 0.000000001 -0.000001499 -0.000000720 23 6 0.000000943 0.000000085 -0.000000168 24 6 0.000001672 0.000000907 -0.000000027 25 6 0.000001515 0.000000114 -0.000000471 26 6 0.000000263 0.000000703 0.000000236 27 6 0.000001011 0.000002225 0.000000801 28 6 0.000001147 0.000002828 0.000001009 29 6 0.000000593 0.000001852 0.000000739 30 6 -0.000000201 0.000000285 0.000000228 31 6 -0.000000334 -0.000000278 -0.000000071 32 1 -0.000004082 0.000004149 0.000003295 33 1 -0.000003536 0.000001349 0.000001648 34 1 0.000000688 0.000000816 0.000000227 35 1 0.000000343 -0.000002461 -0.000001307 36 1 -0.000000258 -0.000004862 -0.000002306 37 1 -0.000000893 -0.000003454 -0.000001432 38 1 -0.000000594 -0.000002094 -0.000000850 39 1 0.000002335 0.000002162 0.000000316 40 1 0.000002044 0.000000784 -0.000000277 41 1 0.000001498 0.000002997 0.000001017 42 1 0.000000737 0.000002363 0.000000929 43 1 -0.000000714 -0.000000503 -0.000000022 44 1 -0.000002632 -0.000001275 0.000000208 45 1 -0.000002180 -0.000000832 0.000000290 46 1 0.000003459 -0.000000207 -0.000001147 47 1 0.000003512 -0.000002229 -0.000002200 48 1 0.000003092 -0.000000758 -0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004862 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000065 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 60 DE= 3.14D-11 DEPred=-2.74D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00272 0.00292 0.00393 0.00695 Eigenvalues --- 0.01001 0.01125 0.01255 0.01334 0.01640 Eigenvalues --- 0.01687 0.01815 0.01929 0.02100 0.02105 Eigenvalues --- 0.02153 0.02160 0.02191 0.02200 0.02203 Eigenvalues --- 0.02210 0.02221 0.02226 0.02231 0.02239 Eigenvalues --- 0.02251 0.02267 0.02273 0.02297 0.02457 Eigenvalues --- 0.02487 0.02611 0.03030 0.03585 0.04545 Eigenvalues --- 0.04888 0.04997 0.05425 0.05569 0.05672 Eigenvalues --- 0.05726 0.05940 0.06544 0.06920 0.07260 Eigenvalues --- 0.07881 0.08271 0.08581 0.09580 0.12761 Eigenvalues --- 0.15203 0.15482 0.15930 0.15949 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16006 Eigenvalues --- 0.16024 0.16037 0.16180 0.16877 0.17205 Eigenvalues --- 0.18932 0.20019 0.21567 0.22018 0.22042 Eigenvalues --- 0.22732 0.22972 0.23460 0.23724 0.24211 Eigenvalues --- 0.24621 0.24817 0.24904 0.24976 0.24990 Eigenvalues --- 0.25244 0.25543 0.25977 0.26725 0.27400 Eigenvalues --- 0.29041 0.29237 0.29650 0.30562 0.31839 Eigenvalues --- 0.33296 0.33461 0.34132 0.34535 0.34584 Eigenvalues --- 0.34671 0.34727 0.35003 0.35391 0.35490 Eigenvalues --- 0.35518 0.35544 0.35560 0.35594 0.35688 Eigenvalues --- 0.35730 0.35948 0.36273 0.36325 0.37434 Eigenvalues --- 0.38609 0.38890 0.40417 0.42532 0.42631 Eigenvalues --- 0.43193 0.43789 0.45810 0.46005 0.46640 Eigenvalues --- 0.46935 0.47124 0.47368 0.47668 0.47953 Eigenvalues --- 0.48095 0.49336 0.50069 0.50796 0.52416 Eigenvalues --- 0.53058 0.54005 0.54444 0.56818 0.60041 Eigenvalues --- 0.64774 0.68171 1.29769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-8.41018948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54816 0.45184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 -0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 A1 1.56161 0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.87360 0.00000 -0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 -0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 -0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 -0.00000 0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 -0.00000 0.00000 0.00000 1.85667 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.495362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963163 7.935179 6.652511 2 9 0 -2.032122 10.792576 2.892833 3 9 0 2.331533 9.568309 -0.072463 4 8 0 1.107685 8.410888 4.417651 5 7 0 1.139596 11.153864 5.063907 6 7 0 2.169594 10.877921 5.888365 7 7 0 2.735982 12.511860 4.433113 8 7 0 -0.479089 7.355686 6.488460 9 7 0 3.707051 4.240160 12.055734 10 6 0 3.099831 11.716733 5.474168 11 6 0 1.497550 12.123473 4.200605 12 6 0 -0.086619 10.387386 5.130826 13 6 0 -0.046795 9.169960 4.171861 14 6 0 -1.327759 8.298844 4.358225 15 6 0 -1.293953 7.069433 3.440515 16 6 0 -1.458093 7.853050 5.791283 17 6 0 -2.195128 7.250807 8.028181 18 6 0 -0.874517 7.014105 7.766940 19 6 0 2.935989 4.712641 11.333154 20 6 0 0.108775 6.431313 8.698233 21 6 0 -0.140775 6.387438 10.075639 22 6 0 0.780818 5.822374 10.942783 23 6 0 1.975718 5.298444 10.436277 24 6 0 2.241147 5.346106 9.063890 25 6 0 1.310397 5.910233 8.204078 26 6 0 0.049446 9.668487 2.734892 27 6 0 1.164455 9.370397 1.952910 28 6 0 1.249242 9.868025 0.661423 29 6 0 0.262430 10.663482 0.101315 30 6 0 -0.854616 10.967658 0.872857 31 6 0 -0.938851 10.468368 2.161510 32 1 0 4.072608 11.761375 5.942230 33 1 0 0.829883 12.506548 3.440795 34 1 0 1.008738 8.009116 5.298370 35 1 0 -2.196729 8.914566 4.111025 36 1 0 -2.751926 7.043160 8.929632 37 1 0 -1.053415 6.814273 10.477927 38 1 0 0.587618 5.791382 12.009057 39 1 0 3.170252 4.940157 8.680028 40 1 0 1.505425 5.945576 7.138534 41 1 0 1.961432 8.760578 2.358346 42 1 0 0.373064 11.032142 -0.911277 43 1 0 -1.659544 11.585397 0.492330 44 1 0 -0.930274 11.037346 4.891358 45 1 0 -0.179714 10.045051 6.163225 46 1 0 -0.401031 6.477161 3.649880 47 1 0 -2.177310 6.448392 3.604671 48 1 0 -1.274195 7.375591 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813183 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668265 4.225625 4.795681 0.000000 5 N 5.451259 3.860556 5.506087 2.818259 0.000000 6 N 5.965638 5.160903 6.105144 3.062173 1.347877 7 N 7.638846 5.297472 5.397062 4.412432 2.188721 8 N 2.556041 5.210821 7.472684 2.814169 4.367568 9 N 9.345573 12.642429 13.318197 9.082509 10.162518 10 C 7.242136 5.818445 5.997593 4.001685 2.080302 11 C 6.591783 3.992510 5.048118 3.739304 1.346685 12 C 4.074720 2.992954 5.795909 2.416925 1.447609 13 C 4.022873 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838876 15 C 3.721920 3.834924 5.632899 2.919274 5.023957 16 C 1.735999 4.167894 7.189360 2.963320 4.262915 17 C 1.717763 6.240393 9.564617 5.028945 5.927998 18 C 2.540230 6.274856 8.846409 4.134956 5.338600 19 C 8.191042 11.527653 12.410922 8.052571 9.166235 20 C 3.985398 7.570121 9.576352 4.820780 6.047596 21 C 4.698849 8.635690 10.918527 6.137249 7.033892 22 C 6.073530 9.870018 11.737649 7.027417 7.944476 23 C 6.757352 10.156369 11.348655 6.831152 7.990457 24 C 6.293082 9.273986 10.065193 5.680242 7.137460 25 C 4.977055 7.951040 9.106337 4.542179 6.114370 26 C 5.237165 2.370959 3.619282 2.352255 2.969694 27 C 6.417423 3.622727 2.345928 2.645530 3.586038 28 C 7.574522 4.074474 1.341556 4.031443 4.587730 29 C 7.795271 3.615827 2.347506 4.941598 5.063320 30 C 6.859030 2.344670 3.606016 4.790957 4.645046 31 C 5.539312 1.354691 4.061545 3.675828 3.635073 32 H 8.040295 6.892396 6.634562 4.726613 3.121391 33 H 6.752757 3.380686 4.819873 4.219699 2.135455 34 H 4.197042 4.772954 5.746888 0.973076 3.156191 35 H 2.829446 2.244551 6.199525 3.356615 4.129589 36 H 2.454710 7.142772 10.642164 6.093050 6.854610 37 H 4.420110 8.620813 11.417238 6.629214 7.276879 38 H 6.774696 10.722898 12.777698 8.047467 8.791815 39 H 7.120376 9.736896 9.936264 5.870946 7.470613 40 H 4.915588 7.350757 8.112036 3.693123 5.618200 41 H 6.585800 4.512556 2.588095 2.256525 3.704496 42 H 8.827936 4.507056 2.584959 5.983988 6.025380 43 H 7.278141 2.555346 4.507364 5.757014 5.377799 44 H 4.105817 2.295232 6.118576 3.357970 2.080315 45 H 3.526832 3.832190 6.739247 2.715679 2.044149 46 H 4.207865 4.675081 5.556792 2.570019 5.122944 47 H 3.481010 4.404513 6.601883 3.911971 5.939083 48 H 4.616969 3.535664 4.887087 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447671 6.414613 0.000000 9 N 9.190217 11.290188 7.630518 0.000000 10 C 1.319282 1.359562 5.732032 9.979222 0.000000 11 C 2.202630 1.318566 5.645633 11.345994 2.086793 12 C 2.430018 3.601009 3.344907 10.006731 3.469656 13 C 3.282667 4.356649 2.974071 10.027450 4.252448 14 C 4.607000 5.853981 2.479453 10.053550 5.703582 15 C 5.700238 6.844387 3.167950 10.355521 6.711071 16 C 4.724340 6.414000 1.300721 8.886790 5.983585 17 C 6.065111 8.057235 2.307928 7.753767 7.382687 18 C 5.265428 7.373969 1.381142 6.861435 6.570157 19 C 8.260979 10.415296 6.489955 1.157538 9.133010 20 C 5.649306 7.878230 2.466404 5.387165 6.875804 21 C 6.560146 8.810356 3.730927 4.830873 7.750900 22 C 7.282472 9.536650 4.876414 3.507834 8.368217 23 C 7.200809 9.415378 5.083658 2.596174 8.190274 24 C 6.378876 8.546168 4.250992 3.510430 7.362631 25 C 5.547853 7.735240 2.869659 4.834082 6.661076 26 C 3.987750 4.264528 4.440458 11.389596 4.582989 27 C 4.332521 4.299987 5.227954 11.612543 4.652981 28 C 5.402579 4.840031 6.576726 12.943879 5.477674 29 C 6.096983 5.319721 7.230973 14.001164 6.166662 30 C 5.857407 5.287000 6.687478 13.824788 6.113168 31 C 4.870278 4.779166 5.350015 12.580566 5.370574 32 H 2.098774 2.151100 6.358176 9.699342 1.080449 33 H 3.230766 2.148938 6.126422 12.281223 3.148186 34 H 3.150512 4.899667 2.014178 8.194381 4.260282 35 H 5.106709 6.113583 3.321534 10.946373 6.145230 36 H 6.940898 8.957818 3.350043 7.703746 8.247763 37 H 6.925684 9.130268 4.066796 5.637160 8.143781 38 H 8.114087 10.352547 5.836258 3.484154 9.172011 39 H 6.637148 8.692270 4.894430 3.489060 7.496965 40 H 5.131478 7.207611 2.519782 5.651058 6.214378 41 H 4.121590 4.356225 4.998770 10.840696 4.443326 42 H 7.034659 6.027889 8.306539 15.012989 6.976949 43 H 6.654323 5.975679 7.432194 14.712755 6.891125 44 H 3.260157 3.978141 4.038431 10.910307 4.128314 45 H 2.507682 4.192817 2.725451 9.139221 3.744961 46 H 5.566473 6.846305 2.972446 9.619714 6.560273 47 H 6.612985 7.848082 3.467474 10.531973 7.687565 48 H 6.029055 6.828491 4.172807 11.314969 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757625 2.549381 1.560270 0.000000 15 C 5.823534 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956350 2.519632 1.506445 2.483365 17 C 7.213119 4.762205 4.813490 3.913986 4.678855 18 C 6.667165 4.353034 4.272872 3.670875 4.347061 19 C 10.385702 8.933519 8.947001 8.926928 9.259623 20 C 7.386341 5.330580 5.292678 4.938317 5.478909 21 C 8.372708 6.360322 6.527317 6.144203 6.769033 22 C 9.256053 7.441144 7.598465 7.344073 7.883137 23 C 9.257066 7.635337 7.636891 7.540430 7.922615 24 C 8.374794 6.804556 6.617287 6.602956 6.862151 25 C 7.393725 5.607265 5.359717 5.239839 5.551388 26 C 3.205039 2.505160 1.524030 2.531367 3.009602 27 C 3.569665 3.563509 2.535950 3.625588 3.681192 28 C 4.204106 4.693594 3.806597 4.771750 4.692900 29 C 4.523413 5.049163 4.346903 5.122645 5.146822 30 C 4.235858 4.365414 3.842879 4.415226 4.688502 31 C 3.582363 3.090258 2.554043 3.111855 3.648933 32 H 3.129744 4.454817 5.178718 6.607734 7.554659 33 H 1.081590 2.861299 3.526449 4.816832 5.837200 34 H 4.286252 2.623746 1.931511 2.535159 3.104354 35 H 4.894160 2.767987 2.165905 1.093312 2.160812 36 H 8.138263 5.720021 5.871747 4.950027 5.679505 37 H 8.608124 6.503331 6.806542 6.303172 7.046143 38 H 10.094319 8.299874 8.557974 8.275946 8.865305 39 H 8.629205 7.271612 6.968802 7.084551 7.205237 40 H 6.840899 5.127881 4.648354 4.614642 4.772307 41 H 3.862404 3.811517 2.736678 3.877046 3.824735 42 H 5.346663 6.093769 5.429759 6.175059 6.117197 43 H 4.899803 5.042318 4.687669 5.084944 5.405496 44 H 2.747934 1.091580 2.187543 2.818088 4.240465 45 H 3.314352 1.091654 2.179216 2.761390 4.184373 46 H 5.982369 4.193079 2.765703 2.163124 1.091755 47 H 6.787214 4.713365 3.502532 2.171118 1.092226 48 H 5.787526 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026196 2.502235 3.721930 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438636 2.790997 24 C 5.538872 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486659 3.723962 1.399860 26 C 3.861348 6.237162 5.763762 10.335504 6.785591 27 C 4.890113 7.258675 6.596397 10.621770 7.433172 28 C 6.140460 8.542987 7.946294 11.971171 8.814872 29 C 6.575292 8.973357 8.565769 12.989020 9.583416 30 C 5.852853 8.173776 7.947287 12.763689 9.096321 31 C 4.503860 6.807992 6.584597 11.500515 7.753972 32 H 6.773954 7.998808 7.095082 8.946431 7.191459 33 H 5.693389 7.603790 7.196350 11.290262 8.066544 34 H 2.520432 4.276875 3.260450 7.141405 3.854668 35 H 2.120298 4.255843 4.327322 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737760 2.724223 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773060 4.023579 2.683425 4.600161 2.149240 41 H 4.929687 7.190510 6.351824 9.893571 7.003712 42 H 7.640946 10.040319 9.644300 14.015376 10.657399 43 H 6.484589 8.710027 8.627452 13.633678 9.850299 44 H 3.350851 5.077144 4.945559 9.820724 6.065267 45 H 2.564657 3.917621 3.498755 8.054214 4.423640 46 H 2.756094 4.794458 4.178837 8.560487 5.074236 47 H 2.696592 4.495735 4.397930 9.428049 5.583087 48 H 3.437422 5.712136 5.401736 10.235158 6.524639 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042887 9.093787 9.061960 7.971370 6.754736 27 C 8.751022 9.672304 9.444917 8.241372 7.146407 28 C 10.132823 11.058620 10.814647 9.593387 8.518186 29 C 10.859754 11.884548 11.769894 10.607429 9.452321 30 C 10.304329 11.425936 11.472130 10.405701 9.165786 31 C 8.940042 10.082325 10.183054 9.164758 7.896096 32 H 7.982285 8.432861 8.146342 7.365778 6.854315 33 H 9.077822 10.047906 10.109721 9.213186 8.150529 34 H 5.174313 6.057490 5.889047 4.773845 3.597144 35 H 6.796318 8.068479 8.396098 7.547153 6.170821 36 H 2.925989 4.245394 5.259718 5.275300 4.279302 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149834 8.788603 7.530019 6.536122 42 H 11.939415 12.954794 12.814474 11.632913 10.497725 43 H 11.007509 12.181124 12.313529 11.296715 10.024924 44 H 7.008689 8.169670 8.492698 7.736805 6.502462 45 H 5.355990 6.449635 6.740559 6.029470 4.845846 46 H 6.431653 7.417004 7.286528 6.129592 4.898072 47 H 6.784145 7.936644 8.077182 7.109210 5.797263 48 H 7.829243 8.930221 8.921009 7.809514 6.527317 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554550 5.485326 6.280373 7.059682 7.113794 33 H 3.026875 3.487289 3.855201 3.856296 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287992 8.332390 9.610021 10.006611 9.160410 37 H 8.325709 9.172166 10.535245 11.145489 10.466494 38 H 10.066365 10.689630 12.075826 12.870020 12.364823 39 H 8.212257 8.300865 9.605841 10.714765 10.652805 40 H 5.947436 6.223853 7.576556 8.563067 8.369576 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950438 4.019818 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350327 3.701522 4.811677 5.527908 5.299260 47 H 4.010482 4.736435 5.665497 5.999401 5.443904 48 H 2.669620 3.181069 3.946567 4.291781 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409402 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436318 4.886850 4.869237 0.000000 35 H 2.792341 7.124761 4.744673 3.536191 0.000000 36 H 7.799152 8.818186 8.532603 5.316177 5.198979 37 H 9.084510 8.445264 9.245001 5.701573 6.801164 38 H 11.008111 9.197411 10.888860 7.080184 8.937885 39 H 9.483508 7.405322 9.496165 5.052352 8.091737 40 H 7.155480 6.468778 7.561480 2.809110 5.629090 41 H 3.371487 5.128944 4.060097 3.180576 4.515075 42 H 3.388359 7.822337 4.617692 6.935595 6.025901 43 H 2.133850 7.911380 3.967267 6.558013 4.529554 44 H 2.788527 5.163078 2.713087 3.618785 2.592108 45 H 4.095023 4.590953 3.806558 2.511060 3.091581 46 H 4.293510 7.293232 6.157302 2.655533 3.062373 47 H 4.447101 8.529563 6.765451 3.931333 2.517696 48 H 3.119443 7.773446 5.643892 3.749565 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309663 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747395 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877218 10.190178 7.484686 5.566181 42 H 11.068922 12.228623 13.944412 11.701695 9.589308 43 H 9.644340 11.083464 13.086457 11.598472 9.273437 44 H 5.964864 7.004232 8.971387 8.267046 6.075241 45 H 4.825001 5.460580 7.270231 6.604279 4.538349 46 H 5.807138 6.867421 8.445328 6.357581 4.010968 47 H 5.388799 6.974143 8.871877 7.525320 5.128698 48 H 6.710651 8.108241 9.922748 8.076003 5.683253 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779223 0.000000 46 H 3.530338 6.492397 6.135801 4.755697 4.369865 47 H 4.901910 6.921629 6.028563 4.926375 4.844848 48 H 3.519747 5.195813 4.634684 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923915803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000037 -0.000015 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1612 1395. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000030 -0.000004292 -0.000002135 2 9 -0.000001177 -0.000001816 -0.000000523 3 9 0.000001950 0.000004338 0.000001519 4 8 0.000000699 0.000001248 0.000000441 5 7 -0.000002886 0.000001092 0.000001347 6 7 -0.000002965 0.000002062 0.000001954 7 7 -0.000004078 0.000003129 0.000002794 8 7 0.000000707 -0.000001367 -0.000000927 9 7 0.000001171 0.000001529 0.000000343 10 6 -0.000003643 0.000003170 0.000002775 11 6 -0.000003493 0.000001834 0.000002001 12 6 -0.000002026 -0.000000465 0.000000416 13 6 -0.000000006 0.000000151 0.000000021 14 6 0.000000923 -0.000001580 -0.000001017 15 6 0.000002901 -0.000001168 -0.000001454 16 6 0.000000586 -0.000002135 -0.000001267 17 6 0.000000042 -0.000003795 -0.000001884 18 6 0.000000452 -0.000002299 -0.000001227 19 6 0.000001147 0.000000853 0.000000195 20 6 0.000000612 -0.000001450 -0.000000915 21 6 -0.000000141 -0.000002242 -0.000001108 22 6 0.000000011 -0.000001467 -0.000000749 23 6 0.000000855 0.000000123 -0.000000251 24 6 0.000001589 0.000000926 -0.000000073 25 6 0.000001420 0.000000167 -0.000000353 26 6 0.000000229 0.000000618 0.000000246 27 6 0.000001021 0.000002247 0.000000777 28 6 0.000001156 0.000002804 0.000001060 29 6 0.000000613 0.000001857 0.000000718 30 6 -0.000000205 0.000000276 0.000000193 31 6 -0.000000354 -0.000000309 0.000000021 32 1 -0.000004026 0.000004190 0.000003327 33 1 -0.000003447 0.000001286 0.000001736 34 1 0.000000699 0.000000863 0.000000180 35 1 0.000000297 -0.000002443 -0.000001316 36 1 -0.000000267 -0.000004843 -0.000002310 37 1 -0.000000896 -0.000003431 -0.000001409 38 1 -0.000000568 -0.000002088 -0.000000847 39 1 0.000002325 0.000002117 0.000000333 40 1 0.000002029 0.000000747 -0.000000259 41 1 0.000001500 0.000003037 0.000001015 42 1 0.000000731 0.000002355 0.000000939 43 1 -0.000000726 -0.000000514 -0.000000037 44 1 -0.000002571 -0.000001258 0.000000167 45 1 -0.000002158 -0.000000846 0.000000244 46 1 0.000003388 -0.000000188 -0.000001181 47 1 0.000003449 -0.000002264 -0.000002192 48 1 0.000003101 -0.000000759 -0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001835 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 0.000000027 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 61 DE= -4.14D-11 DEPred=-2.50D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00161 0.00272 0.00311 0.00400 0.00698 Eigenvalues --- 0.01006 0.01082 0.01265 0.01312 0.01641 Eigenvalues --- 0.01678 0.01815 0.01926 0.02100 0.02107 Eigenvalues --- 0.02153 0.02161 0.02192 0.02200 0.02202 Eigenvalues --- 0.02210 0.02219 0.02225 0.02231 0.02240 Eigenvalues --- 0.02253 0.02267 0.02273 0.02297 0.02456 Eigenvalues --- 0.02487 0.02602 0.03026 0.03576 0.04573 Eigenvalues --- 0.04918 0.05027 0.05408 0.05567 0.05673 Eigenvalues --- 0.05730 0.05934 0.06548 0.06858 0.07232 Eigenvalues --- 0.07813 0.08272 0.08554 0.09546 0.12727 Eigenvalues --- 0.15223 0.15552 0.15914 0.15952 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16015 0.16040 0.16162 0.16846 0.17429 Eigenvalues --- 0.18916 0.19781 0.21552 0.22023 0.22130 Eigenvalues --- 0.22846 0.22969 0.23438 0.23665 0.24217 Eigenvalues --- 0.24619 0.24816 0.24901 0.24969 0.24981 Eigenvalues --- 0.25257 0.25515 0.25975 0.26655 0.27486 Eigenvalues --- 0.28717 0.29231 0.29598 0.30562 0.31840 Eigenvalues --- 0.33215 0.33346 0.34357 0.34548 0.34595 Eigenvalues --- 0.34670 0.34721 0.34991 0.35385 0.35489 Eigenvalues --- 0.35514 0.35545 0.35561 0.35597 0.35681 Eigenvalues --- 0.35726 0.35906 0.36256 0.36349 0.37378 Eigenvalues --- 0.38457 0.39089 0.40419 0.42522 0.42695 Eigenvalues --- 0.43193 0.43711 0.45810 0.46088 0.46651 Eigenvalues --- 0.46929 0.47101 0.47378 0.47630 0.47981 Eigenvalues --- 0.48098 0.49094 0.50047 0.50732 0.52618 Eigenvalues --- 0.53107 0.53979 0.54430 0.56700 0.60110 Eigenvalues --- 0.64782 0.68146 1.29787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.43166150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60582149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 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1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.062113D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963147 7.935225 6.652527 2 9 0 -2.032130 10.792561 2.892820 3 9 0 2.331543 9.568312 -0.072458 4 8 0 1.107691 8.410904 4.417661 5 7 0 1.139581 11.153882 5.063904 6 7 0 2.169572 10.877954 5.888377 7 7 0 2.735966 12.511878 4.433110 8 7 0 -0.479087 7.355681 6.488459 9 7 0 3.707038 4.240104 12.055717 10 6 0 3.099809 11.716766 5.474179 11 6 0 1.497539 12.123481 4.200594 12 6 0 -0.086630 10.387396 5.130820 13 6 0 -0.046794 9.169967 4.171861 14 6 0 -1.327752 8.298842 4.358226 15 6 0 -1.293932 7.069424 3.440526 16 6 0 -1.458087 7.853058 5.791287 17 6 0 -2.195114 7.250851 8.028197 18 6 0 -0.874510 7.014118 7.766946 19 6 0 2.935980 4.712597 11.333141 20 6 0 0.108778 6.431312 8.698234 21 6 0 -0.140764 6.387445 10.075642 22 6 0 0.780825 5.822368 10.942782 23 6 0 1.975713 5.298416 10.436269 24 6 0 2.241133 5.346070 9.063880 25 6 0 1.310388 5.910211 8.204073 26 6 0 0.049447 9.668486 2.734891 27 6 0 1.164461 9.370400 1.952914 28 6 0 1.249248 9.868023 0.661424 29 6 0 0.262432 10.663469 0.101309 30 6 0 -0.854619 10.967640 0.872846 31 6 0 -0.938854 10.468357 2.161502 32 1 0 4.072581 11.761419 5.942250 33 1 0 0.829879 12.506543 3.440772 34 1 0 1.008740 8.009128 5.298377 35 1 0 -2.196726 8.914555 4.111019 36 1 0 -2.751909 7.043222 8.929655 37 1 0 -1.053394 6.814297 10.477935 38 1 0 0.587632 5.791381 12.009057 39 1 0 3.170229 4.940104 8.680013 40 1 0 1.505409 5.945548 7.138527 41 1 0 1.961442 8.760591 2.358355 42 1 0 0.373065 11.032124 -0.911284 43 1 0 -1.659551 11.585372 0.492314 44 1 0 -0.930288 11.037351 4.891346 45 1 0 -0.179727 10.045066 6.163221 46 1 0 -0.401009 6.477159 3.649901 47 1 0 -2.177287 6.448379 3.604680 48 1 0 -1.274170 7.375574 2.392162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813165 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668257 4.225624 4.795682 0.000000 5 N 5.451225 3.860558 5.506089 2.818257 0.000000 6 N 5.965600 5.160906 6.105157 3.062178 1.347877 7 N 7.638812 5.297479 5.397062 4.412426 2.188721 8 N 2.556041 5.210826 7.472684 2.814173 4.367582 9 N 9.345573 12.642444 13.318198 9.082515 10.162558 10 C 7.242099 5.818450 5.997605 4.001685 2.080302 11 C 6.591751 3.992516 5.048111 3.739295 1.346685 12 C 4.074688 2.992954 5.795909 2.416924 1.447609 13 C 4.022860 2.865364 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884976 2.438744 3.838876 15 C 3.721940 3.834927 5.632900 2.919273 5.023957 16 C 1.735999 4.167890 7.189359 2.963319 4.262910 17 C 1.717763 6.240382 9.564614 5.028938 5.927974 18 C 2.540231 6.274856 8.846408 4.134954 5.338599 19 C 8.191043 11.527666 12.410922 8.052576 9.166271 20 C 3.985398 7.570126 9.576350 4.820780 6.047609 21 C 4.698850 8.635696 10.918523 6.137246 7.033898 22 C 6.073531 9.870026 11.737645 7.027416 7.944492 23 C 6.757352 10.156380 11.348654 6.831156 7.990488 24 C 6.293082 9.273997 10.065196 5.680252 7.137500 25 C 4.977055 7.951048 9.106339 4.542188 6.114403 26 C 5.237155 2.370959 3.619282 2.352255 2.969696 27 C 6.417417 3.622727 2.345928 2.645531 3.586040 28 C 7.574516 4.074474 1.341555 4.031444 4.587732 29 C 7.795263 3.615827 2.347506 4.941599 5.063323 30 C 6.859019 2.344670 3.606016 4.790957 4.645050 31 C 5.539298 1.354691 4.061545 3.675827 3.635076 32 H 8.040256 6.892402 6.634580 4.726616 3.121391 33 H 6.752730 3.380692 4.819853 4.219686 2.135455 34 H 4.197032 4.772954 5.746888 0.973076 3.156196 35 H 2.829444 2.244550 6.199524 3.356616 4.129591 36 H 2.454710 7.142758 10.642161 6.093042 6.854578 37 H 4.420111 8.620817 11.417232 6.629206 7.276872 38 H 6.774696 10.722907 12.777693 8.047463 8.791826 39 H 7.120376 9.736909 9.936269 5.870960 7.470663 40 H 4.915588 7.350765 8.112042 3.693140 5.618241 41 H 6.585796 4.512556 2.588095 2.256526 3.704496 42 H 8.827929 4.507056 2.584959 5.983989 6.025383 43 H 7.278129 2.555346 4.507364 5.757015 5.377803 44 H 4.105784 2.295231 6.118575 3.357969 2.080316 45 H 3.526794 3.832188 6.739247 2.715679 2.044149 46 H 4.207882 4.675085 5.556799 2.570020 5.122944 47 H 3.481043 4.404513 6.601884 3.911972 5.939083 48 H 4.616987 3.535669 4.887086 3.293602 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447685 6.414623 0.000000 9 N 9.190263 11.290232 7.630518 0.000000 10 C 1.319282 1.359562 5.732043 9.979270 0.000000 11 C 2.202630 1.318566 5.645644 11.346033 2.086793 12 C 2.430018 3.601010 3.344922 10.006763 3.469656 13 C 3.282671 4.356647 2.974077 10.027461 4.252450 14 C 4.607001 5.853980 2.479452 10.053548 5.703583 15 C 5.700240 6.844385 3.167935 10.355494 6.711072 16 C 4.724334 6.413995 1.300721 8.886790 5.983579 17 C 6.065080 8.057208 2.307928 7.753767 7.382657 18 C 5.265424 7.373965 1.381142 6.861435 6.570152 19 C 8.261021 10.415335 6.489955 1.157538 9.133053 20 C 5.649318 7.878240 2.466404 5.387165 6.875814 21 C 6.560146 8.810358 3.730928 4.830874 7.750899 22 C 7.282485 9.536663 4.876414 3.507834 8.368228 23 C 7.200844 9.415409 5.083658 2.596174 8.190308 24 C 6.378925 8.546209 4.250991 3.510430 7.362679 25 C 5.547894 7.735272 2.869657 4.834082 6.661114 26 C 3.987758 4.264529 4.440461 11.389604 4.582996 27 C 4.332532 4.299986 5.227955 11.612548 4.652989 28 C 5.402591 4.840033 6.576727 12.943882 5.477685 29 C 6.096994 5.319726 7.230975 14.001171 6.166674 30 C 5.857416 5.287008 6.687480 13.824798 6.113179 31 C 4.870285 4.779172 5.350019 12.580577 5.370582 32 H 2.098774 2.151100 6.358188 9.699395 1.080449 33 H 3.230766 2.148938 6.126432 12.281259 3.148186 34 H 3.150523 4.899668 2.014179 8.194388 4.260288 35 H 5.106711 6.113585 3.321536 10.946376 6.145232 36 H 6.940858 8.957783 3.350043 7.703747 8.247722 37 H 6.925668 9.130257 4.066798 5.637160 8.143763 38 H 8.114092 10.352554 5.836259 3.484154 9.172015 39 H 6.637214 8.692326 4.894428 3.489060 7.497031 40 H 5.131532 7.207652 2.519779 5.651058 6.214429 41 H 4.121602 4.356220 4.998771 10.840698 4.443333 42 H 7.034671 6.027896 8.306540 15.012995 6.976962 43 H 6.654331 5.975689 7.432196 14.712767 6.891136 44 H 3.260155 3.978143 4.038447 10.910342 4.128314 45 H 2.507678 4.192816 2.725470 9.139258 3.744959 46 H 5.566477 6.846303 2.972425 9.619678 6.560274 47 H 6.612987 7.848081 3.467458 10.531940 7.687566 48 H 6.029058 6.828490 4.172794 11.314941 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333023 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823531 3.914539 2.549997 1.534531 0.000000 16 C 5.431624 2.956346 2.519630 1.506444 2.483366 17 C 7.213096 4.762186 4.813482 3.913986 4.678864 18 C 6.667164 4.353036 4.272872 3.670874 4.347055 19 C 10.385737 8.933549 8.947012 8.926926 9.259598 20 C 7.386353 5.330594 5.292682 4.938315 5.478894 21 C 8.372714 6.360331 6.527319 6.144203 6.769022 22 C 9.256069 7.441160 7.598469 7.344072 7.883122 23 C 9.257095 7.635363 7.636900 7.540427 7.922592 24 C 8.374831 6.804588 6.617299 6.602953 6.862124 25 C 7.393754 5.607293 5.359728 5.239836 5.551363 26 C 3.205036 2.505160 1.524030 2.531367 3.009604 27 C 3.569659 3.563509 2.535950 3.625588 3.681193 28 C 4.204101 4.693594 3.806596 4.771750 4.692902 29 C 4.523413 5.049162 4.346903 5.122644 5.146824 30 C 4.235862 4.365413 3.842878 4.415225 4.688504 31 C 3.582366 3.090258 2.554042 3.111854 3.648935 32 H 3.129744 4.454817 5.178721 6.607736 7.554661 33 H 1.081590 2.861299 3.526441 4.816829 5.837195 34 H 4.286252 2.623752 1.931512 2.535156 3.104344 35 H 4.894163 2.767989 2.165905 1.093312 2.160812 36 H 8.138234 5.719996 5.871736 4.950027 5.679517 37 H 8.608119 6.503331 6.806541 6.303173 7.046139 38 H 10.094331 8.299887 8.557977 8.275945 8.865292 39 H 8.629253 7.271650 6.968817 7.084547 7.205204 40 H 6.840934 5.127913 4.648368 4.614636 4.772276 41 H 3.862394 3.811517 2.736678 3.877047 3.824735 42 H 5.346663 6.093769 5.429759 6.175058 6.117199 43 H 4.899808 5.042318 4.687668 5.084943 5.405499 44 H 2.747937 1.091580 2.187543 2.818090 4.240467 45 H 3.314353 1.091654 2.179216 2.761389 4.184371 46 H 5.982366 4.193079 2.765705 2.163124 1.091755 47 H 6.787212 4.713365 3.502533 2.171118 1.092226 48 H 5.787523 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154593 3.757232 2.486658 3.723963 1.399860 26 C 3.861346 6.237155 5.763761 10.335512 6.785593 27 C 4.890112 7.258670 6.596396 10.621774 7.433173 28 C 6.140459 8.542983 7.946292 11.971174 8.814872 29 C 6.575290 8.973351 8.565768 12.989025 9.583417 30 C 5.852850 8.173769 7.947286 12.763698 9.096324 31 C 4.503857 6.807984 6.584596 11.500525 7.753975 32 H 6.773948 7.998775 7.095075 8.946477 7.191468 33 H 5.693385 7.603772 7.196350 11.290294 8.066556 34 H 2.520428 4.276866 3.260447 7.141411 3.854668 35 H 2.120298 4.255843 4.327323 9.806130 5.703016 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184768 5.878037 4.636286 2.673148 3.405366 40 H 3.773057 4.023580 2.683424 4.600162 2.149239 41 H 4.929687 7.190506 6.351822 9.893572 7.003711 42 H 7.640945 10.040313 9.644299 14.015381 10.657399 43 H 6.484587 8.710019 8.627452 13.633689 9.850302 44 H 3.350849 5.077126 4.945563 9.820757 6.065283 45 H 2.564651 3.917596 3.498757 8.054249 4.423657 46 H 2.756093 4.794464 4.178827 8.560453 5.074215 47 H 2.696594 4.495751 4.397925 9.428019 5.583071 48 H 3.437422 5.712144 5.401730 10.235132 6.524625 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042887 9.093790 9.061966 7.971378 6.754743 27 C 8.751020 9.672303 9.444919 8.241378 7.146412 28 C 10.132820 11.058619 10.814649 9.593391 8.518190 29 C 10.859754 11.884549 11.769899 10.607434 9.452325 30 C 10.304331 11.425940 11.472138 10.405709 9.165792 31 C 8.940045 10.082330 10.183062 9.164768 7.896103 32 H 7.982280 8.432870 8.146377 7.365832 6.854356 33 H 9.077831 10.047923 10.109748 9.213217 8.150554 34 H 5.174310 6.057489 5.889052 4.773854 3.597154 35 H 6.796323 8.068483 8.396101 7.547153 6.170821 36 H 2.925989 4.245394 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343118 9.149830 8.788603 7.530023 6.536127 42 H 11.939414 12.954795 12.814478 11.632918 10.497728 43 H 11.007513 12.181130 12.313537 11.296724 10.024930 44 H 7.008702 8.169690 8.492726 7.736837 6.502489 45 H 5.356002 6.449655 6.740590 6.029507 4.845880 46 H 6.431635 7.416980 7.286497 6.129555 4.898040 47 H 6.784135 7.936627 8.077155 7.109176 5.797233 48 H 7.829233 8.930205 8.920986 7.809486 6.527292 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554559 5.485339 6.280389 7.059697 7.113807 33 H 3.026865 3.487271 3.855183 3.856285 3.435113 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739970 4.020297 4.968253 5.018359 4.062287 36 H 7.287983 8.332384 9.610015 10.006603 9.160400 37 H 8.325707 9.172161 10.535240 11.145487 10.466495 38 H 10.066367 10.689627 12.075823 12.870021 12.364827 39 H 8.212269 8.300874 9.605848 10.714773 10.652815 40 H 5.947446 6.223862 7.576562 8.563072 8.369582 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019816 45 H 3.456556 4.470872 5.687097 6.109394 5.412456 46 H 3.350332 3.701527 4.811683 5.527915 5.299266 47 H 4.010483 4.736435 5.665497 5.999401 5.443904 48 H 2.669620 3.181067 3.946567 4.291782 3.922663 31 32 33 34 35 31 C 0.000000 32 H 6.409411 0.000000 33 H 2.986495 4.162658 0.000000 34 H 4.436318 4.886858 4.869233 0.000000 35 H 2.792339 7.124764 4.744676 3.536189 0.000000 36 H 7.799142 8.818142 8.532579 5.316167 5.198978 37 H 9.084511 8.445240 9.245001 5.701566 6.801171 38 H 11.008115 9.197411 10.888875 7.080181 8.937890 39 H 9.483519 7.405398 9.496204 5.052366 8.091736 40 H 7.155488 6.468834 7.561508 2.809128 5.629087 41 H 3.371488 5.128956 4.060077 3.180576 4.515074 42 H 3.388359 7.822354 4.617682 6.935595 6.025898 43 H 2.133850 7.911393 3.967269 6.558013 4.529552 44 H 2.788526 5.163078 2.713093 3.618790 2.592111 45 H 4.095022 4.590950 3.806560 2.511067 3.091581 46 H 4.293515 7.293235 6.157296 2.655522 3.062374 47 H 4.447101 8.529565 6.765447 3.931325 2.517694 48 H 3.119446 7.773449 5.643886 3.749554 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295793 4.958643 2.481677 0.000000 41 H 8.267225 8.877211 10.190172 7.484694 5.566191 42 H 11.068915 12.228621 13.944413 11.701702 9.589313 43 H 9.644329 11.083466 13.086464 11.598482 9.273443 44 H 5.964839 7.004237 8.971404 8.267083 6.075270 45 H 4.824970 5.460579 7.270246 6.604324 4.538387 46 H 5.807147 6.867410 8.445306 6.357540 4.010929 47 H 5.388820 6.974143 8.871864 7.525279 5.128661 48 H 6.710662 8.108237 9.922734 8.075969 5.683223 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530343 6.492404 6.135806 4.755699 4.369863 47 H 4.901910 6.921629 6.028563 4.926377 4.844846 48 H 3.519743 5.195815 4.634688 4.446660 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367028 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923024418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000032 0.000012 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1829. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2986 2519. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3123 1513. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000119 -0.000004288 -0.000002060 2 9 -0.000001158 -0.000001804 -0.000000540 3 9 0.000001978 0.000004307 0.000001507 4 8 0.000000789 0.000001247 0.000000313 5 7 -0.000002810 0.000001078 0.000001579 6 7 -0.000002989 0.000001873 0.000001696 7 7 -0.000003872 0.000003161 0.000002944 8 7 0.000000823 -0.000001199 -0.000000661 9 7 0.000001196 0.000001599 0.000000379 10 6 -0.000003759 0.000003291 0.000002689 11 6 -0.000003619 0.000001701 0.000002040 12 6 -0.000001850 -0.000000265 0.000000443 13 6 -0.000000115 -0.000000066 0.000000068 14 6 0.000000981 -0.000001439 -0.000001110 15 6 0.000002782 -0.000001130 -0.000001419 16 6 0.000000676 -0.000002384 -0.000001214 17 6 -0.000000006 -0.000004068 -0.000001932 18 6 0.000000473 -0.000002129 -0.000001409 19 6 0.000001267 0.000000711 0.000000276 20 6 0.000000504 -0.000001435 -0.000000804 21 6 -0.000000202 -0.000002222 -0.000001131 22 6 -0.000000198 -0.000001410 -0.000000677 23 6 0.000000853 0.000000151 -0.000000274 24 6 0.000001689 0.000000949 -0.000000249 25 6 0.000001410 0.000000167 -0.000000438 26 6 0.000000212 0.000000695 0.000000268 27 6 0.000001111 0.000002166 0.000000749 28 6 0.000001125 0.000002846 0.000000973 29 6 0.000000592 0.000001868 0.000000744 30 6 -0.000000173 0.000000279 0.000000249 31 6 -0.000000457 -0.000000189 -0.000000141 32 1 -0.000004041 0.000004141 0.000003293 33 1 -0.000003533 0.000001392 0.000001678 34 1 0.000000659 0.000000834 0.000000225 35 1 0.000000313 -0.000002423 -0.000001321 36 1 -0.000000274 -0.000004870 -0.000002329 37 1 -0.000000869 -0.000003479 -0.000001421 38 1 -0.000000572 -0.000002111 -0.000000796 39 1 0.000002379 0.000002147 0.000000335 40 1 0.000002061 0.000000771 -0.000000250 41 1 0.000001502 0.000002981 0.000001027 42 1 0.000000738 0.000002360 0.000000948 43 1 -0.000000691 -0.000000509 -0.000000008 44 1 -0.000002651 -0.000001257 0.000000175 45 1 -0.000002192 -0.000000854 0.000000294 46 1 0.000003459 -0.000000202 -0.000001147 47 1 0.000003486 -0.000002238 -0.000002191 48 1 0.000003092 -0.000000746 -0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004870 RMS 0.000001840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000102 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 62 DE= 1.96D-11 DEPred=-7.06D-12 R=-2.77D+00 Trust test=-2.77D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00105 0.00289 0.00368 0.00390 0.00697 Eigenvalues --- 0.00992 0.01109 0.01271 0.01365 0.01641 Eigenvalues --- 0.01721 0.01823 0.01936 0.02100 0.02105 Eigenvalues --- 0.02153 0.02161 0.02191 0.02200 0.02204 Eigenvalues --- 0.02209 0.02223 0.02226 0.02232 0.02238 Eigenvalues --- 0.02251 0.02266 0.02274 0.02296 0.02453 Eigenvalues --- 0.02487 0.02715 0.03022 0.03600 0.04536 Eigenvalues --- 0.04875 0.05007 0.05425 0.05568 0.05672 Eigenvalues --- 0.05729 0.05948 0.06552 0.06991 0.07204 Eigenvalues --- 0.07956 0.08266 0.08676 0.09557 0.12704 Eigenvalues --- 0.15093 0.15454 0.15927 0.15945 0.15993 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16015 0.16038 0.16184 0.16880 0.17208 Eigenvalues --- 0.18922 0.20007 0.21500 0.22000 0.22055 Eigenvalues --- 0.22706 0.22966 0.23480 0.23726 0.24232 Eigenvalues --- 0.24634 0.24831 0.24908 0.24976 0.25004 Eigenvalues --- 0.25243 0.25522 0.25983 0.26671 0.27475 Eigenvalues --- 0.29029 0.29236 0.29647 0.30564 0.31881 Eigenvalues --- 0.33302 0.33561 0.34254 0.34544 0.34592 Eigenvalues --- 0.34668 0.34731 0.35007 0.35382 0.35491 Eigenvalues --- 0.35516 0.35540 0.35555 0.35603 0.35695 Eigenvalues --- 0.35723 0.35951 0.36286 0.36335 0.37457 Eigenvalues --- 0.38706 0.39049 0.40465 0.42526 0.42778 Eigenvalues --- 0.43166 0.43725 0.45810 0.46017 0.46661 Eigenvalues --- 0.46946 0.47149 0.47375 0.47686 0.47974 Eigenvalues --- 0.48095 0.49325 0.50153 0.50784 0.52457 Eigenvalues --- 0.53067 0.54038 0.54474 0.56731 0.60051 Eigenvalues --- 0.64773 0.68064 1.29807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.38911834D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14350 0.85650 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 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 -0.00000 0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 0.00000 2.10670 A5 2.26011 0.00000 -0.00000 0.00000 -0.00000 2.26011 A6 1.78914 0.00000 -0.00000 0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 0.00000 0.00000 1.78658 A8 1.95544 -0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 0.00000 1.94491 A16 1.90632 0.00000 -0.00000 0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 -0.00000 0.00000 1.85667 A18 1.93023 0.00000 -0.00000 0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 -0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 0.00000 -0.00000 0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 0.00000 -0.00000 0.00000 -0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 -0.00000 0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 -0.00000 0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 -0.00000 0.00000 1.92823 A29 1.88714 0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 0.00000 -0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 -0.00000 0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 -0.00000 0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 0.00000 2.11143 A44 2.24531 0.00000 -0.00000 0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 -0.00000 0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 0.00000 0.00000 -0.00000 0.00000 2.08113 A51 2.10560 0.00000 -0.00000 0.00000 0.00000 2.10560 A52 2.09702 -0.00000 -0.00000 0.00000 -0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 0.00000 2.08040 A54 2.08741 -0.00000 -0.00000 0.00000 -0.00000 2.08741 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.919774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963160 7.935189 6.652515 2 9 0 -2.032124 10.792573 2.892829 3 9 0 2.331534 9.568308 -0.072462 4 8 0 1.107686 8.410893 4.417654 5 7 0 1.139593 11.153869 5.063907 6 7 0 2.169588 10.877929 5.888371 7 7 0 2.735982 12.511860 4.433112 8 7 0 -0.479088 7.355686 6.488460 9 7 0 3.707049 4.240148 12.055729 10 6 0 3.099827 11.716739 5.474172 11 6 0 1.497551 12.123472 4.200601 12 6 0 -0.086622 10.387390 5.130824 13 6 0 -0.046796 9.169963 4.171861 14 6 0 -1.327758 8.298845 4.358225 15 6 0 -1.293949 7.069432 3.440519 16 6 0 -1.458092 7.853053 5.791284 17 6 0 -2.195125 7.250816 8.028184 18 6 0 -0.874516 7.014108 7.766942 19 6 0 2.935988 4.712631 11.333151 20 6 0 0.108776 6.431313 8.698233 21 6 0 -0.140774 6.387436 10.075639 22 6 0 0.780818 5.822369 10.942782 23 6 0 1.975718 5.298438 10.436275 24 6 0 2.241146 5.346102 9.063888 25 6 0 1.310397 5.910232 8.204077 26 6 0 0.049445 9.668487 2.734892 27 6 0 1.164455 9.370397 1.952911 28 6 0 1.249243 9.868023 0.661423 29 6 0 0.262430 10.663478 0.101313 30 6 0 -0.854617 10.967653 0.872854 31 6 0 -0.938852 10.468365 2.161508 32 1 0 4.072602 11.761383 5.942238 33 1 0 0.829888 12.506544 3.440786 34 1 0 1.008738 8.009120 5.298372 35 1 0 -2.196729 8.914565 4.111025 36 1 0 -2.751922 7.043173 8.929637 37 1 0 -1.053413 6.814272 10.477928 38 1 0 0.587619 5.791376 12.009056 39 1 0 3.170250 4.940152 8.680025 40 1 0 1.505424 5.945576 7.138533 41 1 0 1.961433 8.760581 2.358348 42 1 0 0.373063 11.032136 -0.911279 43 1 0 -1.659546 11.585391 0.492325 44 1 0 -0.930277 11.037350 4.891354 45 1 0 -0.179719 10.045056 6.163224 46 1 0 -0.401027 6.477162 3.649885 47 1 0 -2.177305 6.448390 3.604674 48 1 0 -1.274191 7.375588 2.392156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813180 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668263 4.225624 4.795681 0.000000 5 N 5.451252 3.860557 5.506088 2.818258 0.000000 6 N 5.965629 5.160905 6.105150 3.062175 1.347877 7 N 7.638840 5.297476 5.397061 4.412428 2.188721 8 N 2.556041 5.210823 7.472683 2.814170 4.367571 9 N 9.345573 12.642434 13.318197 9.082510 10.162527 10 C 7.242128 5.818448 5.997598 4.001684 2.080302 11 C 6.591778 3.992514 5.048114 3.739299 1.346685 12 C 4.074714 2.992954 5.795909 2.416924 1.447609 13 C 4.022871 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721924 3.834925 5.632898 2.919274 5.023957 16 C 1.735999 4.167893 7.189359 2.963319 4.262914 17 C 1.717763 6.240391 9.564616 5.028943 5.927994 18 C 2.540231 6.274857 8.846408 4.134955 5.338600 19 C 8.191042 11.527657 12.410921 8.052572 9.166242 20 C 3.985398 7.570123 9.576351 4.820779 6.047598 21 C 4.698849 8.635694 10.918526 6.137249 7.033895 22 C 6.073530 9.870021 11.737648 7.027417 7.944481 23 C 6.757352 10.156372 11.348654 6.831153 7.990464 24 C 6.293082 9.273988 10.065192 5.680243 7.137466 25 C 4.977055 7.951041 9.106335 4.542179 6.114374 26 C 5.237163 2.370959 3.619282 2.352255 2.969695 27 C 6.417421 3.622727 2.345928 2.645530 3.586040 28 C 7.574520 4.074474 1.341556 4.031444 4.587731 29 C 7.795269 3.615827 2.347506 4.941598 5.063322 30 C 6.859028 2.344670 3.606016 4.790957 4.645048 31 C 5.539309 1.354691 4.061545 3.675828 3.635075 32 H 8.040285 6.892400 6.634570 4.726613 3.121391 33 H 6.752754 3.380690 4.819863 4.219692 2.135455 34 H 4.197039 4.772954 5.746888 0.973076 3.156191 35 H 2.829446 2.244551 6.199525 3.356615 4.129590 36 H 2.454710 7.142770 10.642163 6.093047 6.854604 37 H 4.420110 8.620817 11.417238 6.629213 7.276882 38 H 6.774696 10.722902 12.777697 8.047467 8.791821 39 H 7.120376 9.736897 9.936262 5.870947 7.470619 40 H 4.915589 7.350757 8.112034 3.693124 5.618204 41 H 6.585799 4.512556 2.588095 2.256525 3.704496 42 H 8.827935 4.507056 2.584959 5.983988 6.025382 43 H 7.278139 2.555346 4.507364 5.757015 5.377801 44 H 4.105813 2.295231 6.118575 3.357970 2.080315 45 H 3.526824 3.832188 6.739247 2.715679 2.044149 46 H 4.207868 4.675082 5.556793 2.570019 5.122944 47 H 3.481016 4.404512 6.601883 3.911972 5.939083 48 H 4.616972 3.535665 4.887086 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447673 6.414613 0.000000 9 N 9.190226 11.290194 7.630519 0.000000 10 C 1.319282 1.359562 5.732032 9.979230 0.000000 11 C 2.202630 1.318566 5.645634 11.346001 2.086793 12 C 2.430018 3.601009 3.344911 10.006739 3.469656 13 C 3.282668 4.356647 2.974073 10.027453 4.252448 14 C 4.607000 5.853980 2.479453 10.053550 5.703581 15 C 5.700239 6.844385 3.167947 10.355515 6.711071 16 C 4.724338 6.413998 1.300721 8.886790 5.983582 17 C 6.065103 8.057229 2.307928 7.753767 7.382680 18 C 5.265426 7.373967 1.381142 6.861435 6.570154 19 C 8.260987 10.415301 6.489955 1.157538 9.133017 20 C 5.649307 7.878231 2.466404 5.387165 6.875804 21 C 6.560146 8.810358 3.730928 4.830874 7.750900 22 C 7.282475 9.536653 4.876414 3.507835 8.368219 23 C 7.200815 9.415382 5.083659 2.596174 8.190278 24 C 6.378883 8.546171 4.250992 3.510431 7.362636 25 C 5.547858 7.735241 2.869658 4.834082 6.661078 26 C 3.987754 4.264528 4.440458 11.389598 4.582992 27 C 4.332526 4.299986 5.227954 11.612544 4.652984 28 C 5.402585 4.840031 6.576726 12.943879 5.477679 29 C 6.096989 5.319723 7.230973 14.001165 6.166668 30 C 5.857412 5.287004 6.687478 13.824791 6.113174 31 C 4.870282 4.779169 5.350016 12.580569 5.370578 32 H 2.098774 2.151100 6.358176 9.699349 1.080449 33 H 3.230766 2.148938 6.126424 12.281230 3.148186 34 H 3.150514 4.899664 2.014178 8.194383 4.260281 35 H 5.106710 6.113584 3.321535 10.946374 6.145230 36 H 6.940888 8.957811 3.350043 7.703746 8.247753 37 H 6.925683 9.130270 4.066797 5.637160 8.143780 38 H 8.114090 10.352551 5.836259 3.484154 9.172013 39 H 6.637157 8.692273 4.894429 3.489060 7.496971 40 H 5.131484 7.207611 2.519781 5.651058 6.214381 41 H 4.121595 4.356221 4.998770 10.840696 4.443328 42 H 7.034665 6.027892 8.306539 15.012990 6.976956 43 H 6.654327 5.975685 7.432194 14.712758 6.891131 44 H 3.260156 3.978142 4.038436 10.910317 4.128315 45 H 2.507681 4.192817 2.725457 9.139231 3.744961 46 H 5.566474 6.846302 2.972441 9.619706 6.560272 47 H 6.612985 7.848081 3.467470 10.531965 7.687565 48 H 6.029057 6.828490 4.172804 11.314963 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333024 1.550266 0.000000 14 C 4.757624 2.549381 1.560270 0.000000 15 C 5.823532 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956349 2.519631 1.506445 2.483365 17 C 7.213115 4.762203 4.813489 3.913986 4.678856 18 C 6.667165 4.353036 4.272872 3.670875 4.347059 19 C 10.385708 8.933527 8.947004 8.926928 9.259618 20 C 7.386343 5.330584 5.292679 4.938317 5.478905 21 C 8.372711 6.360327 6.527319 6.144203 6.769029 22 C 9.256058 7.441150 7.598467 7.344073 7.883133 23 C 9.257071 7.635344 7.636894 7.540429 7.922610 24 C 8.374798 6.804563 6.617289 6.602955 6.862146 25 C 7.393727 5.607271 5.359719 5.239838 5.551383 26 C 3.205037 2.505160 1.524030 2.531367 3.009602 27 C 3.569662 3.563509 2.535950 3.625588 3.681191 28 C 4.204103 4.693594 3.806596 4.771750 4.692900 29 C 4.523413 5.049162 4.346903 5.122644 5.146822 30 C 4.235860 4.365413 3.842878 4.415226 4.688501 31 C 3.582365 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178719 6.607734 7.554659 33 H 1.081590 2.861299 3.526445 4.816831 5.837197 34 H 4.286249 2.623747 1.931511 2.535158 3.104352 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138259 5.720017 5.871745 4.950027 5.679507 37 H 8.608128 6.503336 6.806544 6.303173 7.046141 38 H 10.094325 8.299881 8.557977 8.275946 8.865301 39 H 8.629209 7.271619 6.968804 7.084550 7.205230 40 H 6.840899 5.127886 4.648354 4.614640 4.772300 41 H 3.862398 3.811517 2.736678 3.877046 3.824734 42 H 5.346663 6.093769 5.429759 6.175059 6.117197 43 H 4.899806 5.042318 4.687669 5.084944 5.405496 44 H 2.747935 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982367 4.193079 2.765704 2.163124 1.091755 47 H 6.787213 4.713365 3.502533 2.171118 1.092226 48 H 5.787524 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861347 6.237161 5.763762 10.335506 6.785592 27 C 4.890112 7.258674 6.596397 10.621771 7.433172 28 C 6.140459 8.542986 7.946293 11.971172 8.814871 29 C 6.575291 8.973356 8.565769 12.989021 9.583416 30 C 5.852852 8.173775 7.947287 12.763691 9.096322 31 C 4.503859 6.807991 6.584597 11.500517 7.753973 32 H 6.773951 7.998799 7.095078 8.946437 7.191458 33 H 5.693388 7.603788 7.196351 11.290268 8.066547 34 H 2.520430 4.276872 3.260449 7.141406 3.854667 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600047 2.934539 37 H 4.817413 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773059 4.023580 2.683425 4.600162 2.149239 41 H 4.929687 7.190508 6.351823 9.893570 7.003711 42 H 7.640946 10.040318 9.644300 14.015377 10.657399 43 H 6.484589 8.710026 8.627453 13.633681 9.850300 44 H 3.350852 5.077143 4.945563 9.820734 6.065273 45 H 2.564656 3.917617 3.498757 8.054225 4.423646 46 H 2.756094 4.794459 4.178834 8.560480 5.074231 47 H 2.696592 4.495737 4.397928 9.428042 5.583082 48 H 3.437422 5.712137 5.401734 10.235152 6.524636 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093789 9.061962 7.971371 6.754736 27 C 8.751022 9.672304 9.444917 8.241371 7.146406 28 C 10.132823 11.058620 10.814647 9.593386 8.518185 29 C 10.859755 11.884549 11.769895 10.607429 9.452320 30 C 10.304330 11.425938 11.472132 10.405702 9.165786 31 C 8.940044 10.082328 10.183056 9.164760 7.896097 32 H 7.982283 8.432862 8.146345 7.365783 6.854317 33 H 9.077827 10.047912 10.109727 9.213189 8.150531 34 H 5.174313 6.057491 5.889048 4.773846 3.597145 35 H 6.796320 8.068480 8.396099 7.547153 6.170821 36 H 2.925989 4.245394 5.259718 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343121 9.149833 8.788602 7.530018 6.536121 42 H 11.939415 12.954795 12.814475 11.632913 10.497724 43 H 11.007511 12.181126 12.313531 11.296716 10.024924 44 H 7.008697 8.169679 8.492706 7.736812 6.502468 45 H 5.355997 6.449643 6.740568 6.029478 4.845854 46 H 6.431648 7.416998 7.286521 6.129584 4.898065 47 H 6.784141 7.936639 8.077175 7.109203 5.797257 48 H 7.829240 8.930217 8.921004 7.809508 6.527311 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554554 5.485331 6.280380 7.059689 7.113800 33 H 3.026870 3.487280 3.855192 3.856291 3.435115 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062288 36 H 7.287991 8.332388 9.610019 10.006609 9.160408 37 H 8.325710 9.172166 10.535245 11.145491 10.466497 38 H 10.066367 10.689630 12.075826 12.870022 12.364825 39 H 8.212258 8.300864 9.605840 10.714764 10.652805 40 H 5.947436 6.223852 7.576554 8.563065 8.369575 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350328 3.701522 4.811677 5.527909 5.299261 47 H 4.010482 4.736434 5.665497 5.999401 5.443904 48 H 2.669619 3.181068 3.946566 4.291780 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409406 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436317 4.886850 4.869233 0.000000 35 H 2.792341 7.124762 4.744675 3.536191 0.000000 36 H 7.799151 8.818174 8.532601 5.316174 5.198978 37 H 9.084513 8.445260 9.245007 5.701573 6.801166 38 H 11.008114 9.197411 10.888867 7.080185 8.937886 39 H 9.483508 7.405329 9.496168 5.052354 8.091736 40 H 7.155479 6.468781 7.561480 2.809111 5.629089 41 H 3.371488 5.128948 4.060087 3.180576 4.515075 42 H 3.388359 7.822345 4.617688 6.935595 6.025900 43 H 2.133850 7.911387 3.967269 6.558013 4.529554 44 H 2.788526 5.163078 2.713090 3.618787 2.592109 45 H 4.095022 4.590952 3.806559 2.511062 3.091579 46 H 4.293510 7.293232 6.157298 2.655531 3.062374 47 H 4.447100 8.529563 6.765449 3.931331 2.517695 48 H 3.119443 7.773447 5.643889 3.749563 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309661 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747396 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877218 10.190177 7.484685 5.566180 42 H 11.068920 12.228624 13.944414 11.701694 9.589307 43 H 9.644338 11.083467 13.086461 11.598472 9.273436 44 H 5.964862 7.004239 8.971396 8.267053 6.075246 45 H 4.824996 5.460585 7.270239 6.604289 4.538355 46 H 5.807139 6.867418 8.445322 6.357572 4.010960 47 H 5.388802 6.974140 8.871872 7.525312 5.128692 48 H 6.710653 8.108239 9.922744 8.075996 5.683246 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530339 6.492397 6.135801 4.755698 4.369865 47 H 4.901909 6.921628 6.028563 4.926376 4.844847 48 H 3.519746 5.195813 4.634684 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923968515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000023 -0.000010 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3115 1522. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000056 -0.000004239 -0.000002102 2 9 -0.000001182 -0.000001822 -0.000000538 3 9 0.000001965 0.000004335 0.000001515 4 8 0.000000721 0.000001282 0.000000405 5 7 -0.000002838 0.000001077 0.000001416 6 7 -0.000002963 0.000001964 0.000001920 7 7 -0.000004073 0.000003178 0.000002841 8 7 0.000000753 -0.000001331 -0.000000946 9 7 0.000001198 0.000001519 0.000000377 10 6 -0.000003733 0.000003219 0.000002739 11 6 -0.000003432 0.000001810 0.000001938 12 6 -0.000001992 -0.000000376 0.000000442 13 6 0.000000000 0.000000030 -0.000000012 14 6 0.000000872 -0.000001532 -0.000001010 15 6 0.000002839 -0.000001159 -0.000001464 16 6 0.000000535 -0.000002219 -0.000001306 17 6 -0.000000023 -0.000003873 -0.000001909 18 6 0.000000439 -0.000002245 -0.000001181 19 6 0.000001109 0.000000873 0.000000144 20 6 0.000000587 -0.000001435 -0.000000890 21 6 -0.000000166 -0.000002223 -0.000001051 22 6 -0.000000053 -0.000001447 -0.000000702 23 6 0.000000886 0.000000103 -0.000000243 24 6 0.000001632 0.000000905 -0.000000122 25 6 0.000001468 0.000000140 -0.000000392 26 6 0.000000262 0.000000677 0.000000231 27 6 0.000000983 0.000002255 0.000000810 28 6 0.000001206 0.000002783 0.000001038 29 6 0.000000582 0.000001867 0.000000716 30 6 -0.000000238 0.000000292 0.000000206 31 6 -0.000000314 -0.000000321 0.000000013 32 1 -0.000004052 0.000004171 0.000003317 33 1 -0.000003471 0.000001301 0.000001731 34 1 0.000000710 0.000000843 0.000000193 35 1 0.000000329 -0.000002475 -0.000001305 36 1 -0.000000266 -0.000004847 -0.000002299 37 1 -0.000000882 -0.000003434 -0.000001409 38 1 -0.000000572 -0.000002084 -0.000000835 39 1 0.000002333 0.000002117 0.000000326 40 1 0.000002039 0.000000748 -0.000000265 41 1 0.000001498 0.000003026 0.000001013 42 1 0.000000736 0.000002361 0.000000922 43 1 -0.000000722 -0.000000511 -0.000000035 44 1 -0.000002589 -0.000001267 0.000000194 45 1 -0.000002175 -0.000000838 0.000000263 46 1 0.000003415 -0.000000197 -0.000001165 47 1 0.000003488 -0.000002239 -0.000002196 48 1 0.000003094 -0.000000763 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004847 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000017 Search for a local minimum. Step number 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 63 DE= -3.64D-11 DEPred=-3.92D-11 R= 9.28D-01 Trust test= 9.28D-01 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00156 0.00271 0.00312 0.00398 0.00699 Eigenvalues --- 0.01009 0.01085 0.01273 0.01309 0.01640 Eigenvalues --- 0.01678 0.01816 0.01926 0.02100 0.02106 Eigenvalues --- 0.02153 0.02161 0.02191 0.02200 0.02201 Eigenvalues --- 0.02210 0.02218 0.02226 0.02231 0.02240 Eigenvalues --- 0.02254 0.02267 0.02273 0.02295 0.02451 Eigenvalues --- 0.02487 0.02625 0.03024 0.03580 0.04575 Eigenvalues --- 0.04934 0.05045 0.05373 0.05568 0.05671 Eigenvalues --- 0.05729 0.05936 0.06546 0.06876 0.07208 Eigenvalues --- 0.07851 0.08269 0.08546 0.09547 0.12728 Eigenvalues --- 0.15205 0.15568 0.15901 0.15950 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16012 0.16037 0.16132 0.16811 0.17465 Eigenvalues --- 0.18910 0.19774 0.21638 0.22028 0.22149 Eigenvalues --- 0.22849 0.22966 0.23433 0.23672 0.24181 Eigenvalues --- 0.24628 0.24800 0.24910 0.24963 0.24980 Eigenvalues --- 0.25239 0.25562 0.25977 0.26781 0.27506 Eigenvalues --- 0.28505 0.29246 0.29546 0.30586 0.31658 Eigenvalues --- 0.33188 0.33314 0.34356 0.34550 0.34596 Eigenvalues --- 0.34666 0.34719 0.34985 0.35383 0.35489 Eigenvalues --- 0.35512 0.35545 0.35566 0.35600 0.35658 Eigenvalues --- 0.35724 0.35911 0.36213 0.36346 0.37397 Eigenvalues --- 0.38519 0.39233 0.40362 0.42521 0.42684 Eigenvalues --- 0.43277 0.43717 0.45809 0.46101 0.46659 Eigenvalues --- 0.46929 0.47129 0.47356 0.47477 0.47914 Eigenvalues --- 0.48091 0.48811 0.49911 0.50715 0.52617 Eigenvalues --- 0.53220 0.53926 0.54433 0.56728 0.60123 Eigenvalues --- 0.64776 0.68329 1.29756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.97462259D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86909 0.13091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 -0.00000 0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 -0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 -0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 -0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 -0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 -0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 -0.00000 -0.00000 0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94491 0.00000 -0.00000 0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -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 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.507792D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963158 7.935194 6.652516 2 9 0 -2.032124 10.792571 2.892829 3 9 0 2.331536 9.568310 -0.072461 4 8 0 1.107687 8.410893 4.417654 5 7 0 1.139592 11.153870 5.063905 6 7 0 2.169588 10.877932 5.888367 7 7 0 2.735977 12.511866 4.433110 8 7 0 -0.479088 7.355685 6.488460 9 7 0 3.707046 4.240141 12.055729 10 6 0 3.099825 11.716744 5.474169 11 6 0 1.497546 12.123476 4.200600 12 6 0 -0.086622 10.387389 5.130824 13 6 0 -0.046795 9.169963 4.171861 14 6 0 -1.327756 8.298844 4.358225 15 6 0 -1.293947 7.069430 3.440519 16 6 0 -1.458091 7.853053 5.791284 17 6 0 -2.195124 7.250820 8.028186 18 6 0 -0.874515 7.014109 7.766942 19 6 0 2.935986 4.712626 11.333151 20 6 0 0.108776 6.431312 8.698234 21 6 0 -0.140772 6.387438 10.075640 22 6 0 0.780819 5.822370 10.942783 23 6 0 1.975716 5.298434 10.436274 24 6 0 2.241143 5.346096 9.063887 25 6 0 1.310394 5.910227 8.204077 26 6 0 0.049446 9.668487 2.734892 27 6 0 1.164457 9.370398 1.952912 28 6 0 1.249244 9.868024 0.661424 29 6 0 0.262431 10.663477 0.101314 30 6 0 -0.854617 10.967652 0.872854 31 6 0 -0.938851 10.468364 2.161508 32 1 0 4.072601 11.761390 5.942233 33 1 0 0.829881 12.506546 3.440787 34 1 0 1.008739 8.009120 5.298372 35 1 0 -2.196728 8.914563 4.111024 36 1 0 -2.751921 7.043179 8.929640 37 1 0 -1.053410 6.814277 10.477930 38 1 0 0.587621 5.791378 12.009057 39 1 0 3.170246 4.940143 8.680024 40 1 0 1.505421 5.945570 7.138533 41 1 0 1.961435 8.760582 2.358349 42 1 0 0.373064 11.032136 -0.911279 43 1 0 -1.659546 11.585389 0.492325 44 1 0 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6.240390 9.564617 5.028943 5.927992 18 C 2.540231 6.274856 8.846409 4.134956 5.338601 19 C 8.191043 11.527657 12.410923 8.052574 9.166248 20 C 3.985398 7.570123 9.576351 4.820780 6.047601 21 C 4.698849 8.635693 10.918526 6.137249 7.033896 22 C 6.073531 9.870021 11.737648 7.027418 7.944484 23 C 6.757352 10.156372 11.348655 6.831154 7.990469 24 C 6.293082 9.273989 10.065194 5.680245 7.137473 25 C 4.977055 7.951042 9.106337 4.542182 6.114380 26 C 5.237162 2.370959 3.619282 2.352255 2.969694 27 C 6.417421 3.622727 2.345928 2.645530 3.586038 28 C 7.574520 4.074474 1.341556 4.031444 4.587730 29 C 7.795268 3.615827 2.347506 4.941598 5.063320 30 C 6.859027 2.344670 3.606016 4.790957 4.645047 31 C 5.539307 1.354691 4.061545 3.675827 3.635073 32 H 8.040284 6.892398 6.634565 4.726614 3.121391 33 H 6.752749 3.380687 4.819866 4.219695 2.135455 34 H 4.197039 4.772954 5.746888 0.973076 3.156193 35 H 2.829446 2.244551 6.199525 3.356615 4.129590 36 H 2.454710 7.142768 10.642163 6.093047 6.854601 37 H 4.420111 8.620816 11.417237 6.629213 7.276880 38 H 6.774696 10.722902 12.777697 8.047467 8.791822 39 H 7.120376 9.736899 9.936265 5.870950 7.470628 40 H 4.915588 7.350758 8.112037 3.693127 5.618212 41 H 6.585799 4.512556 2.588095 2.256525 3.704495 42 H 8.827934 4.507056 2.584959 5.983988 6.025380 43 H 7.278137 2.555346 4.507364 5.757014 5.377799 44 H 4.105807 2.295231 6.118576 3.357970 2.080315 45 H 3.526821 3.832189 6.739247 2.715679 2.044149 46 H 4.207870 4.675082 5.556795 2.570019 5.122944 47 H 3.481020 4.404512 6.601883 3.911972 5.939083 48 H 4.616974 3.535666 4.887087 3.293604 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447677 6.414617 0.000000 9 N 9.190234 11.290205 7.630519 0.000000 10 C 1.319282 1.359562 5.732037 9.979240 0.000000 11 C 2.202630 1.318566 5.645637 11.346008 2.086793 12 C 2.430019 3.601009 3.344912 10.006742 3.469656 13 C 3.282668 4.356648 2.974074 10.027454 4.252448 14 C 4.607000 5.853980 2.479453 10.053550 5.703582 15 C 5.700239 6.844386 3.167945 10.355512 6.711072 16 C 4.724339 6.413999 1.300721 8.886790 5.983584 17 C 6.065103 8.057228 2.307928 7.753767 7.382680 18 C 5.265429 7.373969 1.381142 6.861435 6.570157 19 C 8.260995 10.415311 6.489955 1.157538 9.133027 20 C 5.649312 7.878235 2.466404 5.387166 6.875810 21 C 6.560150 8.810360 3.730928 4.830874 7.750904 22 C 7.282480 9.536658 4.876414 3.507835 8.368224 23 C 7.200822 9.415390 5.083658 2.596174 8.190288 24 C 6.378892 8.546182 4.250992 3.510431 7.362647 25 C 5.547866 7.735251 2.869658 4.834082 6.661088 26 C 3.987752 4.264527 4.440459 11.389599 4.582991 27 C 4.332523 4.299986 5.227954 11.612545 4.652982 28 C 5.402581 4.840029 6.576727 12.943880 5.477675 29 C 6.096985 5.319721 7.230974 14.001166 6.166664 30 C 5.857409 5.287001 6.687478 13.824792 6.113170 31 C 4.870280 4.779167 5.350016 12.580570 5.370576 32 H 2.098774 2.151100 6.358182 9.699363 1.080449 33 H 3.230766 2.148938 6.126426 12.281236 3.148186 34 H 3.150516 4.899668 2.014179 8.194384 4.260284 35 H 5.106710 6.113583 3.321535 10.946374 6.145230 36 H 6.940888 8.957809 3.350043 7.703747 8.247753 37 H 6.925684 9.130269 4.066797 5.637160 8.143781 38 H 8.114093 10.352554 5.836259 3.484154 9.172017 39 H 6.637169 8.692287 4.894429 3.489060 7.496985 40 H 5.131494 7.207622 2.519780 5.651058 6.214393 41 H 4.121593 4.356222 4.998771 10.840697 4.443327 42 H 7.034662 6.027889 8.306539 15.012991 6.976951 43 H 6.654325 5.975681 7.432194 14.712759 6.891127 44 H 3.260156 3.978142 4.038436 10.910319 4.128314 45 H 2.507681 4.192817 2.725458 9.139233 3.744961 46 H 5.566474 6.846304 2.972439 9.619702 6.560273 47 H 6.612986 7.848081 3.467469 10.531963 7.687565 48 H 6.029056 6.828490 4.172803 11.314960 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823532 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956349 2.519631 1.506444 2.483365 17 C 7.213113 4.762200 4.813488 3.913986 4.678857 18 C 6.667166 4.353035 4.272872 3.670875 4.347059 19 C 10.385715 8.933530 8.947005 8.926928 9.259616 20 C 7.386347 5.330585 5.292680 4.938317 5.478904 21 C 8.372712 6.360326 6.527318 6.144203 6.769029 22 C 9.256061 7.441150 7.598467 7.344073 7.883132 23 C 9.257077 7.635346 7.636895 7.540429 7.922608 24 C 8.374806 6.804566 6.617291 6.602955 6.862143 25 C 7.393734 5.607274 5.359720 5.239838 5.551380 26 C 3.205037 2.505160 1.524030 2.531367 3.009603 27 C 3.569662 3.563509 2.535950 3.625588 3.681192 28 C 4.204103 4.693593 3.806596 4.771750 4.692901 29 C 4.523412 5.049162 4.346903 5.122644 5.146822 30 C 4.235858 4.365413 3.842878 4.415226 4.688502 31 C 3.582363 3.090258 2.554042 3.111854 3.648934 32 H 3.129744 4.454817 5.178719 6.607735 7.554660 33 H 1.081590 2.861299 3.526446 4.816831 5.837198 34 H 4.286252 2.623748 1.931511 2.535158 3.104351 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138255 5.720014 5.871744 4.950027 5.679509 37 H 8.608126 6.503333 6.806543 6.303173 7.046141 38 H 10.094327 8.299880 8.557976 8.275946 8.865301 39 H 8.629220 7.271623 6.968806 7.084549 7.205227 40 H 6.840908 5.127890 4.648357 4.614639 4.772297 41 H 3.862400 3.811516 2.736678 3.877046 3.824735 42 H 5.346661 6.093769 5.429759 6.175059 6.117198 43 H 4.899803 5.042318 4.687669 5.084944 5.405497 44 H 2.747935 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761390 4.184373 46 H 5.982368 4.193079 2.765704 2.163124 1.091755 47 H 6.787213 4.713365 3.502533 2.171118 1.092226 48 H 5.787524 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486659 3.723963 1.399860 26 C 3.861347 6.237160 5.763762 10.335507 6.785592 27 C 4.890112 7.258674 6.596397 10.621772 7.433173 28 C 6.140460 8.542986 7.946293 11.971173 8.814872 29 C 6.575291 8.973355 8.565769 12.989022 9.583416 30 C 5.852852 8.173774 7.947286 12.763692 9.096322 31 C 4.503859 6.807990 6.584597 11.500518 7.753973 32 H 6.773953 7.998800 7.095082 8.946449 7.191465 33 H 5.693388 7.603785 7.196351 11.290274 8.066549 34 H 2.520431 4.276873 3.260450 7.141407 3.854668 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773059 4.023580 2.683425 4.600162 2.149239 41 H 4.929687 7.190509 6.351824 9.893572 7.003712 42 H 7.640946 10.040317 9.644300 14.015378 10.657399 43 H 6.484589 8.710025 8.627452 13.633682 9.850300 44 H 3.350851 5.077139 4.945561 9.820735 6.065272 45 H 2.564656 3.917615 3.498757 8.054226 4.423647 46 H 2.756093 4.794460 4.178834 8.560476 5.074229 47 H 2.696593 4.495739 4.397928 9.428040 5.583082 48 H 3.437422 5.712138 5.401734 10.235150 6.524634 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093789 9.061962 7.971372 6.754738 27 C 8.751022 9.672304 9.444918 8.241373 7.146408 28 C 10.132823 11.058620 10.814648 9.593388 8.518187 29 C 10.859755 11.884549 11.769896 10.607430 9.452322 30 C 10.304330 11.425938 11.472133 10.405703 9.165787 31 C 8.940044 10.082327 10.183057 9.164761 7.896098 32 H 7.982288 8.432869 8.146356 7.365797 6.854329 33 H 9.077827 10.047914 10.109731 9.213196 8.150537 34 H 5.174313 6.057491 5.889049 4.773847 3.597147 35 H 6.796320 8.068481 8.396099 7.547153 6.170821 36 H 2.925989 4.245394 5.259718 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343121 9.149833 8.788603 7.530020 6.536123 42 H 11.939415 12.954795 12.814476 11.632915 10.497725 43 H 11.007511 12.181126 12.313532 11.296718 10.024925 44 H 7.008695 8.169678 8.492707 7.736814 6.502470 45 H 5.355996 6.449643 6.740569 6.029481 4.845856 46 H 6.431647 7.416996 7.286518 6.129580 4.898062 47 H 6.784141 7.936638 8.077173 7.109199 5.797254 48 H 7.829239 8.930215 8.921002 7.809505 6.527309 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554552 5.485328 6.280376 7.059685 7.113796 33 H 3.026871 3.487283 3.855194 3.856292 3.435114 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018360 4.062288 36 H 7.287990 8.332388 9.610019 10.006609 9.160407 37 H 8.325709 9.172165 10.535244 11.145490 10.466496 38 H 10.066367 10.689630 12.075826 12.870022 12.364825 39 H 8.212260 8.300867 9.605842 10.714766 10.652807 40 H 5.947438 6.223855 7.576557 8.563068 8.369577 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975057 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350329 3.701524 4.811679 5.527911 5.299262 47 H 4.010482 4.736435 5.665497 5.999401 5.443904 48 H 2.669620 3.181068 3.946567 4.291781 3.922660 31 32 33 34 35 31 C 0.000000 32 H 6.409403 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436318 4.886853 4.869236 0.000000 35 H 2.792340 7.124762 4.744673 3.536191 0.000000 36 H 7.799149 8.818175 8.532596 5.316174 5.198978 37 H 9.084512 8.445262 9.245004 5.701572 6.801167 38 H 11.008113 9.197417 10.888868 7.080184 8.937887 39 H 9.483510 7.405346 9.496177 5.052356 8.091736 40 H 7.155481 6.468795 7.561487 2.809114 5.629089 41 H 3.371487 5.128946 4.060090 3.180576 4.515075 42 H 3.388359 7.822340 4.617688 6.935595 6.025900 43 H 2.133850 7.911383 3.967267 6.558013 4.529554 44 H 2.788527 5.163078 2.713089 3.618787 2.592109 45 H 4.095022 4.590952 3.806558 2.511062 3.091581 46 H 4.293511 7.293233 6.157300 2.655530 3.062373 47 H 4.447100 8.529564 6.765449 3.931331 2.517695 48 H 3.119444 7.773446 5.643889 3.749561 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309662 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747396 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877217 10.190177 7.484688 5.566183 42 H 11.068920 12.228623 13.944413 11.701696 9.589309 43 H 9.644337 11.083465 13.086460 11.598474 9.273438 44 H 5.964857 7.004235 8.971394 8.267057 6.075248 45 H 4.824993 5.460582 7.270238 6.604292 4.538359 46 H 5.807140 6.867417 8.445321 6.357568 4.010956 47 H 5.388805 6.974142 8.871873 7.525308 5.128687 48 H 6.710654 8.108239 9.922743 8.075992 5.683243 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947208 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530340 6.492399 6.135803 4.755698 4.369865 47 H 4.901910 6.921629 6.028563 4.926375 4.844848 48 H 3.519746 5.195813 4.634685 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923393164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1631 132. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000071 -0.000004363 -0.000002159 2 9 -0.000001156 -0.000001799 -0.000000535 3 9 0.000001960 0.000004322 0.000001504 4 8 0.000000700 0.000001258 0.000000430 5 7 -0.000002863 0.000001141 0.000001319 6 7 -0.000002948 0.000001989 0.000002041 7 7 -0.000004115 0.000003066 0.000002750 8 7 0.000000801 -0.000001220 -0.000000992 9 7 0.000001211 0.000001551 0.000000382 10 6 -0.000003696 0.000003219 0.000002753 11 6 -0.000003412 0.000001907 0.000001971 12 6 -0.000002041 -0.000000418 0.000000420 13 6 -0.000000025 0.000000038 -0.000000031 14 6 0.000000892 -0.000001507 -0.000000961 15 6 0.000002840 -0.000001163 -0.000001470 16 6 0.000000517 -0.000002122 -0.000001314 17 6 -0.000000014 -0.000003851 -0.000001935 18 6 0.000000406 -0.000002327 -0.000001079 19 6 0.000001152 0.000000817 0.000000193 20 6 0.000000600 -0.000001448 -0.000000912 21 6 -0.000000176 -0.000002257 -0.000001083 22 6 -0.000000105 -0.000001448 -0.000000695 23 6 0.000000868 0.000000128 -0.000000269 24 6 0.000001652 0.000000951 -0.000000163 25 6 0.000001453 0.000000170 -0.000000369 26 6 0.000000264 0.000000657 0.000000200 27 6 0.000000943 0.000002254 0.000000827 28 6 0.000001211 0.000002774 0.000001064 29 6 0.000000598 0.000001873 0.000000701 30 6 -0.000000254 0.000000309 0.000000229 31 6 -0.000000314 -0.000000362 0.000000036 32 1 -0.000004042 0.000004162 0.000003323 33 1 -0.000003439 0.000001283 0.000001769 34 1 0.000000700 0.000000857 0.000000189 35 1 0.000000344 -0.000002478 -0.000001299 36 1 -0.000000269 -0.000004860 -0.000002301 37 1 -0.000000899 -0.000003460 -0.000001410 38 1 -0.000000575 -0.000002108 -0.000000830 39 1 0.000002354 0.000002139 0.000000335 40 1 0.000002050 0.000000761 -0.000000268 41 1 0.000001492 0.000003024 0.000000999 42 1 0.000000736 0.000002366 0.000000917 43 1 -0.000000718 -0.000000500 -0.000000038 44 1 -0.000002578 -0.000001264 0.000000197 45 1 -0.000002170 -0.000000851 0.000000259 46 1 0.000003413 -0.000000201 -0.000001173 47 1 0.000003487 -0.000002247 -0.000002197 48 1 0.000003093 -0.000000764 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004860 RMS 0.000001838 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 0.000000055 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 64 Trust test= 0.00D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00104 0.00265 0.00294 0.00392 0.00692 Eigenvalues --- 0.00997 0.01123 0.01269 0.01337 0.01640 Eigenvalues --- 0.01685 0.01816 0.01928 0.02100 0.02105 Eigenvalues --- 0.02153 0.02161 0.02192 0.02200 0.02204 Eigenvalues --- 0.02209 0.02220 0.02226 0.02232 0.02239 Eigenvalues --- 0.02252 0.02267 0.02275 0.02299 0.02451 Eigenvalues --- 0.02488 0.02641 0.03016 0.03586 0.04548 Eigenvalues --- 0.04929 0.05018 0.05429 0.05567 0.05673 Eigenvalues --- 0.05746 0.05946 0.06545 0.06951 0.07355 Eigenvalues --- 0.07989 0.08268 0.08672 0.09633 0.12767 Eigenvalues --- 0.15344 0.15512 0.15940 0.15974 0.15993 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16026 0.16051 0.16177 0.16869 0.17402 Eigenvalues --- 0.18917 0.20126 0.21575 0.22023 0.22157 Eigenvalues --- 0.22800 0.22971 0.23469 0.23713 0.24246 Eigenvalues --- 0.24625 0.24838 0.24920 0.24976 0.24983 Eigenvalues --- 0.25261 0.25750 0.26033 0.26915 0.27550 Eigenvalues --- 0.29034 0.29265 0.29667 0.30706 0.31913 Eigenvalues --- 0.33258 0.33588 0.34256 0.34553 0.34585 Eigenvalues --- 0.34675 0.34728 0.35014 0.35394 0.35491 Eigenvalues --- 0.35518 0.35545 0.35557 0.35605 0.35709 Eigenvalues --- 0.35735 0.35922 0.36292 0.36317 0.37556 Eigenvalues --- 0.38567 0.39104 0.40455 0.42523 0.42771 Eigenvalues --- 0.43228 0.43700 0.45810 0.46064 0.46680 Eigenvalues --- 0.46939 0.47120 0.47394 0.47684 0.47989 Eigenvalues --- 0.48104 0.49401 0.50097 0.50803 0.53034 Eigenvalues --- 0.53118 0.54005 0.54430 0.56828 0.60213 Eigenvalues --- 0.64806 0.68589 1.29897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.07159778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18516 0.81484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 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-0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 0.00000 -0.00000 0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 -0.00000 0.00000 -3.10787 D102 0.02456 0.00000 0.00000 -0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 0.00000 -0.00000 0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14046 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 -0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.065911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963158 7.935196 6.652517 2 9 0 -2.032126 10.792571 2.892827 3 9 0 2.331535 9.568307 -0.072461 4 8 0 1.107686 8.410895 4.417656 5 7 0 1.139591 11.153871 5.063906 6 7 0 2.169583 10.877935 5.888375 7 7 0 2.735982 12.511859 4.433112 8 7 0 -0.479089 7.355686 6.488460 9 7 0 3.707049 4.240141 12.055726 10 6 0 3.099824 11.716742 5.474177 11 6 0 1.497552 12.123471 4.200598 12 6 0 -0.086624 10.387392 5.130823 13 6 0 -0.046796 9.169964 4.171861 14 6 0 -1.327757 8.298845 4.358226 15 6 0 -1.293948 7.069431 3.440520 16 6 0 -1.458092 7.853054 5.791285 17 6 0 -2.195124 7.250822 8.028187 18 6 0 -0.874515 7.014110 7.766943 19 6 0 2.935988 4.712626 11.333148 20 6 0 0.108777 6.431313 8.698233 21 6 0 -0.140773 6.387434 10.075639 22 6 0 0.780818 5.822366 10.942782 23 6 0 1.975718 5.298435 10.436273 24 6 0 2.241146 5.346101 9.063886 25 6 0 1.310397 5.910232 8.204076 26 6 0 0.049445 9.668487 2.734892 27 6 0 1.164456 9.370397 1.952912 28 6 0 1.249243 9.868022 0.661423 29 6 0 0.262430 10.663475 0.101312 30 6 0 -0.854618 10.967650 0.872852 31 6 0 -0.938852 10.468364 2.161506 32 1 0 4.072597 11.761388 5.942246 33 1 0 0.829892 12.506539 3.440779 34 1 0 1.008738 8.009123 5.298374 35 1 0 -2.196729 8.914564 4.111024 36 1 0 -2.751921 7.043181 8.929641 37 1 0 -1.053413 6.814270 10.477929 38 1 0 0.587619 5.791370 12.009056 39 1 0 3.170250 4.940151 8.680023 40 1 0 1.505424 5.945578 7.138532 41 1 0 1.961434 8.760582 2.358350 42 1 0 0.373064 11.032132 -0.911281 43 1 0 -1.659547 11.585387 0.492322 44 1 0 -0.930278 11.037352 4.891351 45 1 0 -0.179722 10.045060 6.163223 46 1 0 -0.401025 6.477162 3.649888 47 1 0 -2.177303 6.448389 3.604676 48 1 0 -1.274189 7.375586 2.392157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813179 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668262 4.225624 4.795681 0.000000 5 N 5.451248 3.860559 5.506089 2.818257 0.000000 6 N 5.965623 5.160906 6.105156 3.062176 1.347877 7 N 7.638836 5.297479 5.397061 4.412425 2.188721 8 N 2.556041 5.210823 7.472683 2.814170 4.367572 9 N 9.345574 12.642436 13.318195 9.082510 10.162531 10 C 7.242122 5.818451 5.997602 4.001684 2.080302 11 C 6.591775 3.992516 5.048111 3.739295 1.346685 12 C 4.074711 2.992954 5.795909 2.416924 1.447609 13 C 4.022869 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721926 3.834924 5.632898 2.919274 5.023957 16 C 1.735999 4.167893 7.189359 2.963319 4.262913 17 C 1.717763 6.240391 9.564616 5.028942 5.927991 18 C 2.540231 6.274857 8.846408 4.134955 5.338600 19 C 8.191043 11.527658 12.410920 8.052572 9.166246 20 C 3.985398 7.570124 9.576350 4.820779 6.047600 21 C 4.698849 8.635696 10.918526 6.137249 7.033898 22 C 6.073531 9.870024 11.737648 7.027417 7.944485 23 C 6.757352 10.156373 11.348652 6.831152 7.990467 24 C 6.293082 9.273988 10.065189 5.680242 7.137468 25 C 4.977055 7.951041 9.106333 4.542179 6.114375 26 C 5.237162 2.370959 3.619282 2.352255 2.969696 27 C 6.417421 3.622727 2.345928 2.645530 3.586040 28 C 7.574520 4.074474 1.341556 4.031444 4.587732 29 C 7.795269 3.615827 2.347506 4.941598 5.063323 30 C 6.859027 2.344670 3.606016 4.790957 4.645050 31 C 5.539308 1.354691 4.061545 3.675827 3.635076 32 H 8.040279 6.892402 6.634577 4.726614 3.121391 33 H 6.752753 3.380693 4.819855 4.219687 2.135455 34 H 4.197038 4.772954 5.746888 0.973076 3.156191 35 H 2.829446 2.244551 6.199525 3.356616 4.129590 36 H 2.454710 7.142769 10.642163 6.093046 6.854600 37 H 4.420111 8.620820 11.417239 6.629214 7.276884 38 H 6.774696 10.722905 12.777697 8.047468 8.791825 39 H 7.120377 9.736897 9.936259 5.870946 7.470621 40 H 4.915589 7.350756 8.112031 3.693122 5.618204 41 H 6.585799 4.512556 2.588095 2.256526 3.704496 42 H 8.827935 4.507056 2.584959 5.983988 6.025383 43 H 7.278138 2.555346 4.507364 5.757014 5.377803 44 H 4.105811 2.295231 6.118574 3.357970 2.080316 45 H 3.526819 3.832188 6.739248 2.715680 2.044149 46 H 4.207870 4.675081 5.556793 2.570020 5.122944 47 H 3.481020 4.404512 6.601882 3.911972 5.939083 48 H 4.616974 3.535664 4.887086 3.293606 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447674 6.414613 0.000000 9 N 9.190230 11.290196 7.630519 0.000000 10 C 1.319282 1.359562 5.732032 9.979232 0.000000 11 C 2.202630 1.318566 5.645635 11.346004 2.086793 12 C 2.430018 3.601009 3.344914 10.006744 3.469656 13 C 3.282670 4.356647 2.974074 10.027454 4.252449 14 C 4.607000 5.853980 2.479453 10.053549 5.703582 15 C 5.700240 6.844384 3.167945 10.355511 6.711072 16 C 4.724337 6.413997 1.300721 8.886790 5.983581 17 C 6.065098 8.057225 2.307928 7.753768 7.382674 18 C 5.265424 7.373965 1.381142 6.861435 6.570152 19 C 8.260990 10.415303 6.489955 1.157538 9.133019 20 C 5.649307 7.878230 2.466404 5.387166 6.875803 21 C 6.560147 8.810359 3.730928 4.830874 7.750900 22 C 7.282477 9.536655 4.876414 3.507835 8.368219 23 C 7.200818 9.415383 5.083659 2.596174 8.190280 24 C 6.378885 8.546170 4.250991 3.510431 7.362636 25 C 5.547859 7.735240 2.869657 4.834082 6.661078 26 C 3.987757 4.264528 4.440458 11.389598 4.582995 27 C 4.332531 4.299985 5.227954 11.612543 4.652988 28 C 5.402590 4.840031 6.576726 12.943878 5.477683 29 C 6.096993 5.319725 7.230973 14.001165 6.166673 30 C 5.857416 5.287007 6.687478 13.824791 6.113178 31 C 4.870285 4.779171 5.350016 12.580570 5.370581 32 H 2.098774 2.151100 6.358176 9.699352 1.080449 33 H 3.230766 2.148938 6.126424 12.281233 3.148186 34 H 3.150515 4.899662 2.014178 8.194383 4.260281 35 H 5.106710 6.113585 3.321535 10.946374 6.145231 36 H 6.940881 8.957806 3.350043 7.703747 8.247746 37 H 6.925683 9.130271 4.066798 5.637160 8.143780 38 H 8.114091 10.352553 5.836259 3.484154 9.172014 39 H 6.637161 8.692272 4.894428 3.489060 7.496972 40 H 5.131485 7.207608 2.519779 5.651058 6.214380 41 H 4.121600 4.356219 4.998770 10.840695 4.443331 42 H 7.034670 6.027894 8.306539 15.012990 6.976961 43 H 6.654330 5.975688 7.432195 14.712759 6.891135 44 H 3.260155 3.978143 4.038439 10.910323 4.128315 45 H 2.507679 4.192817 2.725460 9.139237 3.744960 46 H 5.566476 6.846300 2.972439 9.619701 6.560272 47 H 6.612986 7.848080 3.467468 10.531961 7.687565 48 H 6.029059 6.828489 4.172803 11.314960 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333022 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823530 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956349 2.519631 1.506444 2.483365 17 C 7.213113 4.762201 4.813488 3.913986 4.678857 18 C 6.667165 4.353037 4.272872 3.670875 4.347058 19 C 10.385711 8.933532 8.947005 8.926927 9.259615 20 C 7.386344 5.330587 5.292680 4.938317 5.478903 21 C 8.372714 6.360330 6.527320 6.144204 6.769028 22 C 9.256061 7.441155 7.598469 7.344073 7.883131 23 C 9.257073 7.635348 7.636895 7.540429 7.922607 24 C 8.374798 6.804566 6.617289 6.602954 6.862142 25 C 7.393727 5.607273 5.359719 5.239837 5.551380 26 C 3.205036 2.505160 1.524030 2.531367 3.009602 27 C 3.569658 3.563509 2.535950 3.625588 3.681191 28 C 4.204101 4.693594 3.806596 4.771750 4.692900 29 C 4.523412 5.049162 4.346903 5.122644 5.146821 30 C 4.235861 4.365413 3.842878 4.415226 4.688501 31 C 3.582366 3.090258 2.554042 3.111854 3.648933 32 H 3.129744 4.454817 5.178720 6.607735 7.554660 33 H 1.081590 2.861299 3.526442 4.816830 5.837194 34 H 4.286247 2.623748 1.931511 2.535158 3.104352 35 H 4.894162 2.767987 2.165905 1.093312 2.160812 36 H 8.138256 5.720015 5.871744 4.950027 5.679508 37 H 8.608131 6.503340 6.806546 6.303174 7.046140 38 H 10.094329 8.299886 8.557979 8.275947 8.865299 39 H 8.629209 7.271621 6.968804 7.084548 7.205226 40 H 6.840897 5.127887 4.648353 4.614638 4.772297 41 H 3.862394 3.811517 2.736678 3.877046 3.824735 42 H 5.346662 6.093769 5.429759 6.175059 6.117196 43 H 4.899808 5.042317 4.687668 5.084943 5.405496 44 H 2.747937 1.091580 2.187543 2.818090 4.240467 45 H 3.314353 1.091654 2.179216 2.761389 4.184372 46 H 5.982364 4.193079 2.765704 2.163124 1.091755 47 H 6.787212 4.713365 3.502533 2.171118 1.092226 48 H 5.787522 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861347 6.237160 5.763762 10.335507 6.785592 27 C 4.890112 7.258673 6.596396 10.621770 7.433171 28 C 6.140459 8.542986 7.946293 11.971171 8.814871 29 C 6.575291 8.973356 8.565769 12.989021 9.583416 30 C 5.852852 8.173774 7.947287 12.763692 9.096322 31 C 4.503859 6.807990 6.584598 11.500518 7.753974 32 H 6.773949 7.998793 7.095075 8.946438 7.191456 33 H 5.693388 7.603788 7.196351 11.290271 8.066548 34 H 2.520430 4.276871 3.260448 7.141406 3.854667 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184768 5.878038 4.636286 2.673148 3.405366 40 H 3.773058 4.023581 2.683425 4.600162 2.149239 41 H 4.929687 7.190508 6.351823 9.893569 7.003710 42 H 7.640946 10.040317 9.644299 14.015376 10.657398 43 H 6.484589 8.710025 8.627453 13.633682 9.850300 44 H 3.350854 5.077143 4.945565 9.820740 6.065277 45 H 2.564655 3.917614 3.498759 8.054230 4.423649 46 H 2.756094 4.794459 4.178833 8.560475 5.074229 47 H 2.696592 4.495739 4.397927 9.428039 5.583080 48 H 3.437422 5.712138 5.401734 10.235149 6.524634 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042889 9.093790 9.061962 7.971370 6.754736 27 C 8.751023 9.672304 9.444916 8.241370 7.146404 28 C 10.132823 11.058620 10.814646 9.593384 8.518183 29 C 10.859756 11.884550 11.769895 10.607427 9.452319 30 C 10.304332 11.425939 11.472133 10.405701 9.165785 31 C 8.940046 10.082329 10.183057 9.164759 7.896096 32 H 7.982281 8.432861 8.146346 7.365783 6.854316 33 H 9.077830 10.047916 10.109729 9.213189 8.150530 34 H 5.174313 6.057491 5.889048 4.773845 3.597144 35 H 6.796321 8.068481 8.396099 7.547152 6.170820 36 H 2.925988 4.245394 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343121 9.149833 8.788601 7.530016 6.536120 42 H 11.939416 12.954795 12.814475 11.632912 10.497723 43 H 11.007513 12.181128 12.313532 11.296716 10.024923 44 H 7.008702 8.169684 8.492711 7.736816 6.502471 45 H 5.356001 6.449648 6.740573 6.029483 4.845857 46 H 6.431646 7.416995 7.286517 6.129579 4.898062 47 H 6.784139 7.936636 8.077172 7.109199 5.797254 48 H 7.829239 8.930214 8.921001 7.809504 6.527308 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554558 5.485336 6.280386 7.059695 7.113805 33 H 3.026866 3.487272 3.855184 3.856286 3.435113 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062288 36 H 7.287990 8.332388 9.610019 10.006609 9.160408 37 H 8.325712 9.172167 10.535246 11.145493 10.466499 38 H 10.066369 10.689631 12.075827 12.870024 12.364828 39 H 8.212257 8.300862 9.605837 10.714762 10.652804 40 H 5.947434 6.223850 7.576551 8.563063 8.369573 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975056 4.899993 4.950435 4.019816 45 H 3.456556 4.470872 5.687098 6.109394 5.412456 46 H 3.350328 3.701522 4.811677 5.527909 5.299260 47 H 4.010482 4.736434 5.665496 5.999400 5.443903 48 H 2.669619 3.181068 3.946566 4.291780 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409410 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436317 4.886850 4.869230 0.000000 35 H 2.792341 7.124762 4.744676 3.536191 0.000000 36 H 7.799150 8.818166 8.532600 5.316173 5.198978 37 H 9.084515 8.445258 9.245012 5.701573 6.801168 38 H 11.008116 9.197411 10.888873 7.080185 8.937888 39 H 9.483507 7.405331 9.496166 5.052353 8.091735 40 H 7.155478 6.468781 7.561476 2.809109 5.629087 41 H 3.371487 5.128953 4.060078 3.180576 4.515075 42 H 3.388359 7.822352 4.617683 6.935595 6.025900 43 H 2.133850 7.911392 3.967269 6.558013 4.529554 44 H 2.788525 5.163078 2.713092 3.618788 2.592110 45 H 4.095022 4.590951 3.806560 2.511063 3.091579 46 H 4.293510 7.293233 6.157294 2.655530 3.062373 47 H 4.447100 8.529564 6.765447 3.931331 2.517695 48 H 3.119442 7.773449 5.643885 3.749562 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267227 8.877218 10.190177 7.484683 5.566178 42 H 11.068920 12.228626 13.944415 11.701691 9.589304 43 H 9.644338 11.083470 13.086463 11.598471 9.273434 44 H 5.964861 7.004245 8.971402 8.267056 6.075247 45 H 4.824993 5.460589 7.270244 6.604293 4.538358 46 H 5.807140 6.867416 8.445319 6.357568 4.010956 47 H 5.388805 6.974139 8.871870 7.525308 5.128688 48 H 6.710654 8.108239 9.922742 8.075991 5.683243 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947206 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530339 6.492397 6.135801 4.755699 4.369865 47 H 4.901909 6.921628 6.028562 4.926377 4.844847 48 H 3.519746 5.195812 4.634683 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924032386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000004 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3494 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2915 913. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000035 -0.000004277 -0.000002095 2 9 -0.000001174 -0.000001814 -0.000000531 3 9 0.000001960 0.000004330 0.000001523 4 8 0.000000736 0.000001264 0.000000386 5 7 -0.000002812 0.000001039 0.000001455 6 7 -0.000002972 0.000001913 0.000001801 7 7 -0.000004001 0.000003190 0.000002870 8 7 0.000000810 -0.000001322 -0.000000847 9 7 0.000001207 0.000001530 0.000000392 10 6 -0.000003735 0.000003245 0.000002727 11 6 -0.000003520 0.000001817 0.000002034 12 6 -0.000001945 -0.000000340 0.000000434 13 6 -0.000000027 -0.000000006 0.000000053 14 6 0.000000917 -0.000001516 -0.000001052 15 6 0.000002828 -0.000001156 -0.000001454 16 6 0.000000599 -0.000002218 -0.000001226 17 6 -0.000000002 -0.000003880 -0.000001917 18 6 0.000000426 -0.000002223 -0.000001308 19 6 0.000000957 0.000000951 -0.000000005 20 6 0.000000560 -0.000001434 -0.000000875 21 6 -0.000000157 -0.000002225 -0.000001019 22 6 0.000000076 -0.000001496 -0.000000742 23 6 0.000000936 0.000000081 -0.000000189 24 6 0.000001620 0.000000893 0.000000014 25 6 0.000001506 0.000000108 -0.000000402 26 6 0.000000220 0.000000669 0.000000255 27 6 0.000001054 0.000002225 0.000000766 28 6 0.000001173 0.000002818 0.000001004 29 6 0.000000579 0.000001865 0.000000741 30 6 -0.000000197 0.000000282 0.000000205 31 6 -0.000000387 -0.000000266 -0.000000062 32 1 -0.000004040 0.000004161 0.000003307 33 1 -0.000003496 0.000001337 0.000001719 34 1 0.000000676 0.000000849 0.000000195 35 1 0.000000315 -0.000002450 -0.000001316 36 1 -0.000000267 -0.000004850 -0.000002309 37 1 -0.000000887 -0.000003429 -0.000001419 38 1 -0.000000578 -0.000002073 -0.000000863 39 1 0.000002303 0.000002133 0.000000322 40 1 0.000002029 0.000000748 -0.000000266 41 1 0.000001504 0.000003010 0.000001021 42 1 0.000000736 0.000002358 0.000000941 43 1 -0.000000708 -0.000000515 -0.000000023 44 1 -0.000002615 -0.000001269 0.000000187 45 1 -0.000002185 -0.000000854 0.000000269 46 1 0.000003432 -0.000000201 -0.000001159 47 1 0.000003483 -0.000002242 -0.000002195 48 1 0.000003095 -0.000000757 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004850 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000032 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 65 DE= 4.73D-11 DEPred=-4.07D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00284 0.00358 0.00393 0.00700 Eigenvalues --- 0.01002 0.01072 0.01268 0.01309 0.01644 Eigenvalues --- 0.01690 0.01815 0.01928 0.02100 0.02104 Eigenvalues --- 0.02153 0.02161 0.02191 0.02200 0.02200 Eigenvalues --- 0.02210 0.02218 0.02226 0.02231 0.02240 Eigenvalues --- 0.02254 0.02266 0.02274 0.02296 0.02443 Eigenvalues --- 0.02487 0.02639 0.03026 0.03581 0.04580 Eigenvalues --- 0.04915 0.05021 0.05378 0.05567 0.05671 Eigenvalues --- 0.05741 0.05938 0.06544 0.06904 0.07150 Eigenvalues --- 0.07867 0.08270 0.08570 0.09510 0.12697 Eigenvalues --- 0.15090 0.15531 0.15893 0.15943 0.15993 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16007 Eigenvalues --- 0.16011 0.16038 0.16136 0.16822 0.17361 Eigenvalues --- 0.18916 0.19726 0.21622 0.22024 0.22085 Eigenvalues --- 0.22797 0.22960 0.23450 0.23693 0.24155 Eigenvalues --- 0.24628 0.24794 0.24917 0.24968 0.24989 Eigenvalues --- 0.25253 0.25549 0.25970 0.26653 0.27575 Eigenvalues --- 0.28578 0.29245 0.29599 0.30607 0.31786 Eigenvalues --- 0.33218 0.33268 0.34345 0.34537 0.34588 Eigenvalues --- 0.34665 0.34727 0.34991 0.35382 0.35490 Eigenvalues --- 0.35511 0.35545 0.35568 0.35597 0.35673 Eigenvalues --- 0.35722 0.35909 0.36249 0.36302 0.37346 Eigenvalues --- 0.38579 0.39182 0.40340 0.42531 0.42643 Eigenvalues --- 0.43254 0.43791 0.45809 0.46109 0.46651 Eigenvalues --- 0.46929 0.47096 0.47353 0.47582 0.47936 Eigenvalues --- 0.48094 0.49046 0.49950 0.50741 0.52560 Eigenvalues --- 0.53284 0.54025 0.54433 0.56663 0.60080 Eigenvalues --- 0.64776 0.68311 1.29736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.26171506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48914434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 -0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A59 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A77 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D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.182147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963159 7.935186 6.652511 2 9 0 -2.032122 10.792573 2.892834 3 9 0 2.331536 9.568317 -0.072462 4 8 0 1.107688 8.410885 4.417650 5 7 0 1.139594 11.153865 5.063905 6 7 0 2.169601 10.877919 5.888352 7 7 0 2.735968 12.511875 4.433112 8 7 0 -0.479088 7.355681 6.488458 9 7 0 3.707044 4.240153 12.055736 10 6 0 3.099830 11.716739 5.474155 11 6 0 1.497536 12.123484 4.200610 12 6 0 -0.086618 10.387382 5.130827 13 6 0 -0.046793 9.169958 4.171860 14 6 0 -1.327756 8.298840 4.358223 15 6 0 -1.293946 7.069427 3.440516 16 6 0 -1.458092 7.853047 5.791281 17 6 0 -2.195126 7.250814 8.028182 18 6 0 -0.874516 7.014105 7.766940 19 6 0 2.935984 4.712635 11.333156 20 6 0 0.108775 6.431312 8.698234 21 6 0 -0.140771 6.387448 10.075641 22 6 0 0.780820 5.822383 10.942786 23 6 0 1.975715 5.298440 10.436278 24 6 0 2.241138 5.346090 9.063890 25 6 0 1.310390 5.910218 8.204077 26 6 0 0.049448 9.668487 2.734893 27 6 0 1.164457 9.370400 1.952911 28 6 0 1.249245 9.868030 0.661425 29 6 0 0.262431 10.663485 0.101317 30 6 0 -0.854615 10.967659 0.872859 31 6 0 -0.938850 10.468367 2.161511 32 1 0 4.072610 11.761381 5.942210 33 1 0 0.829861 12.506564 3.440810 34 1 0 1.008742 8.009113 5.298368 35 1 0 -2.196727 8.914560 4.111021 36 1 0 -2.751923 7.043171 8.929635 37 1 0 -1.053406 6.814295 10.477929 38 1 0 0.587625 5.791400 12.009061 39 1 0 3.170239 4.940131 8.680028 40 1 0 1.505414 5.945553 7.138533 41 1 0 1.961435 8.760582 2.358346 42 1 0 0.373064 11.032147 -0.911274 43 1 0 -1.659544 11.585398 0.492333 44 1 0 -0.930275 11.037340 4.891362 45 1 0 -0.179709 10.045046 6.163226 46 1 0 -0.401025 6.477156 3.649884 47 1 0 -2.177303 6.448386 3.604668 48 1 0 -1.274184 7.375584 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813176 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668264 4.225625 4.795681 0.000000 5 N 5.451253 3.860552 5.506083 2.818262 0.000000 6 N 5.965638 5.160899 6.105128 3.062168 1.347877 7 N 7.638839 5.297464 5.397064 4.412443 2.188721 8 N 2.556041 5.210820 7.472686 2.814172 4.367572 9 N 9.345573 12.642429 13.318204 9.082512 10.162526 10 C 7.242134 5.818438 5.997579 4.001688 2.080302 11 C 6.591773 3.992503 5.048127 3.739315 1.346685 12 C 4.074712 2.992954 5.795908 2.416925 1.447609 13 C 4.022870 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838876 15 C 3.721925 3.834928 5.632901 2.919271 5.023957 16 C 1.735999 4.167891 7.189361 2.963321 4.262915 17 C 1.717763 6.240386 9.564618 5.028945 5.927993 18 C 2.540230 6.274853 8.846411 4.134958 5.338600 19 C 8.191042 11.527652 12.410928 8.052575 9.166241 20 C 3.985398 7.570119 9.576355 4.820782 6.047598 21 C 4.698849 8.635684 10.918526 6.137248 7.033887 22 C 6.073530 9.870012 11.737650 7.027417 7.944473 23 C 6.757351 10.156368 11.348660 6.831155 7.990463 24 C 6.293082 9.273988 10.065202 5.680249 7.137474 25 C 4.977055 7.951042 9.106345 4.542186 6.114384 26 C 5.237162 2.370959 3.619282 2.352255 2.969691 27 C 6.417421 3.622727 2.345928 2.645530 3.586035 28 C 7.574520 4.074474 1.341556 4.031443 4.587726 29 C 7.795268 3.615827 2.347506 4.941598 5.063315 30 C 6.859025 2.344670 3.606016 4.790957 4.645041 31 C 5.539306 1.354691 4.061545 3.675827 3.635068 32 H 8.040296 6.892389 6.634542 4.726613 3.121391 33 H 6.752742 3.380678 4.819896 4.219714 2.135455 34 H 4.197042 4.772954 5.746888 0.973076 3.156194 35 H 2.829446 2.244551 6.199524 3.356615 4.129590 36 H 2.454711 7.142765 10.642165 6.093050 6.854603 37 H 4.420110 8.620803 11.417233 6.629209 7.276866 38 H 6.774696 10.722891 12.777696 8.047465 8.791808 39 H 7.120376 9.736901 9.936277 5.870956 7.470633 40 H 4.915588 7.350763 8.112049 3.693136 5.618222 41 H 6.585800 4.512556 2.588095 2.256525 3.704494 42 H 8.827933 4.507056 2.584959 5.983988 6.025375 43 H 7.278135 2.555346 4.507364 5.757014 5.377794 44 H 4.105804 2.295232 6.118578 3.357970 2.080315 45 H 3.526827 3.832192 6.739245 2.715678 2.044150 46 H 4.207867 4.675086 5.556800 2.570017 5.122945 47 H 3.481019 4.404514 6.601884 3.911970 5.939083 48 H 4.616974 3.535671 4.887086 3.293600 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447678 6.414621 0.000000 9 N 9.190229 11.290207 7.630518 0.000000 10 C 1.319282 1.359562 5.732041 9.979242 0.000000 11 C 2.202630 1.318566 5.645639 11.346006 2.086793 12 C 2.430019 3.601009 3.344907 10.006731 3.469657 13 C 3.282663 4.356652 2.974072 10.027451 4.252447 14 C 4.606999 5.853983 2.479453 10.053550 5.703583 15 C 5.700233 6.844391 3.167947 10.355517 6.711070 16 C 4.724343 6.414003 1.300721 8.886790 5.983589 17 C 6.065113 8.057231 2.307928 7.753766 7.382689 18 C 5.265434 7.373973 1.381142 6.861435 6.570164 19 C 8.260991 10.415314 6.489955 1.157538 9.133029 20 C 5.649314 7.878239 2.466404 5.387165 6.875816 21 C 6.560147 8.810355 3.730926 4.830874 7.750904 22 C 7.282475 9.536653 4.876413 3.507834 8.368223 23 C 7.200820 9.415394 5.083658 2.596174 8.190291 24 C 6.378894 8.546194 4.250993 3.510431 7.362657 25 C 5.547871 7.735265 2.869659 4.834082 6.661100 26 C 3.987741 4.264527 4.440459 11.389598 4.582982 27 C 4.332508 4.299990 5.227956 11.612548 4.652971 28 C 5.402564 4.840030 6.576728 12.943884 5.477661 29 C 6.096970 5.319715 7.230974 14.001168 6.166649 30 C 5.857397 5.286993 6.687478 13.824790 6.113157 31 C 4.870270 4.779160 5.350015 12.580567 5.370565 32 H 2.098774 2.151100 6.358187 9.699367 1.080449 33 H 3.230766 2.148938 6.126427 12.281234 3.148186 34 H 3.150511 4.899678 2.014181 8.194384 4.260287 35 H 5.106711 6.113583 3.321535 10.946374 6.145230 36 H 6.940900 8.957812 3.350043 7.703745 8.247763 37 H 6.925679 9.130257 4.066794 5.637160 8.143776 38 H 8.114086 10.352543 5.836258 3.484154 9.172012 39 H 6.637172 8.692307 4.894431 3.489060 7.496999 40 H 5.131503 7.207645 2.519783 5.651058 6.214411 41 H 4.121576 4.356232 4.998773 10.840702 4.443318 42 H 7.034646 6.027883 8.306540 15.012993 6.976935 43 H 6.654314 5.975669 7.432193 14.712756 6.891114 44 H 3.260159 3.978138 4.038428 10.910305 4.128314 45 H 2.507686 4.192817 2.725451 9.139218 3.744964 46 H 5.566468 6.846313 2.972440 9.619707 6.560273 47 H 6.612983 7.848085 3.467473 10.531971 7.687565 48 H 6.029047 6.828493 4.172804 11.314964 6.890309 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333031 1.550266 0.000000 14 C 4.757628 2.549382 1.560270 0.000000 15 C 5.823539 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956347 2.519631 1.506445 2.483366 17 C 7.213111 4.762198 4.813488 3.913986 4.678858 18 C 6.667166 4.353030 4.272871 3.670875 4.347060 19 C 10.385713 8.933519 8.947002 8.926928 9.259620 20 C 7.386346 5.330577 5.292678 4.938317 5.478906 21 C 8.372702 6.360313 6.527313 6.144202 6.769032 22 C 9.256051 7.441137 7.598462 7.344072 7.883136 23 C 9.257076 7.635336 7.636892 7.540429 7.922611 24 C 8.374814 6.804561 6.617292 6.602957 6.862146 25 C 7.393744 5.607271 5.359722 5.239840 5.551383 26 C 3.205043 2.505159 1.524030 2.531368 3.009604 27 C 3.569674 3.563509 2.535950 3.625588 3.681193 28 C 4.204112 4.693593 3.806596 4.771751 4.692903 29 C 4.523415 5.049162 4.346903 5.122645 5.146825 30 C 4.235856 4.365414 3.842879 4.415226 4.688505 31 C 3.582361 3.090258 2.554043 3.111855 3.648936 32 H 3.129744 4.454817 5.178716 6.607735 7.554656 33 H 1.081590 2.861298 3.526457 4.816835 5.837209 34 H 4.286263 2.623746 1.931511 2.535159 3.104351 35 H 4.894160 2.767990 2.165905 1.093312 2.160811 36 H 8.138253 5.720012 5.871744 4.950027 5.679509 37 H 8.608108 6.503316 6.806535 6.303169 7.046144 38 H 10.094312 8.299864 8.557970 8.275944 8.865305 39 H 8.629235 7.271622 6.968810 7.084552 7.205230 40 H 6.840927 5.127893 4.648363 4.614643 4.772299 41 H 3.862416 3.811516 2.736678 3.877047 3.824735 42 H 5.346664 6.093769 5.429759 6.175059 6.117200 43 H 4.899797 5.042318 4.687669 5.084944 5.405500 44 H 2.747929 1.091580 2.187542 2.818087 4.240465 45 H 3.314350 1.091654 2.179216 2.761392 4.184374 46 H 5.982379 4.193079 2.765705 2.163124 1.091755 47 H 6.787218 4.713365 3.502532 2.171118 1.092226 48 H 5.787530 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937723 3.764526 2.456348 2.420410 25 C 4.154595 3.757230 2.486659 3.723963 1.399860 26 C 3.861347 6.237160 5.763762 10.335507 6.785592 27 C 4.890113 7.258675 6.596398 10.621774 7.433174 28 C 6.140460 8.542987 7.946294 11.971176 8.814874 29 C 6.575291 8.973355 8.565769 12.989023 9.583417 30 C 5.852851 8.173772 7.947285 12.763691 9.096321 31 C 4.503858 6.807988 6.584595 11.500516 7.753971 32 H 6.773959 7.998814 7.095092 8.946455 7.191474 33 H 5.693387 7.603778 7.196347 11.290271 8.066546 34 H 2.520434 4.276876 3.260452 7.141407 3.854670 35 H 2.120298 4.255843 4.327322 9.806127 5.703015 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817410 2.737761 2.724222 4.589512 2.159781 38 H 6.862661 5.071586 4.650640 2.671212 3.405930 39 H 6.184770 5.878036 4.636286 2.673148 3.405366 40 H 3.773060 4.023578 2.683425 4.600162 2.149239 41 H 4.929689 7.190511 6.351826 9.893576 7.003715 42 H 7.640946 10.040316 9.644300 14.015380 10.657400 43 H 6.484588 8.710022 8.627450 13.633679 9.850298 44 H 3.350845 5.077132 4.945551 9.820722 6.065261 45 H 2.564656 3.917614 3.498751 8.054212 4.423636 46 H 2.756093 4.794459 4.178834 8.560481 5.074232 47 H 2.696594 4.495741 4.397932 9.428048 5.583087 48 H 3.437422 5.712139 5.401735 10.235153 6.524636 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042883 9.093785 9.061962 7.971375 6.754742 27 C 8.751020 9.672303 9.444920 8.241379 7.146414 28 C 10.132821 11.058619 10.814651 9.593394 8.518194 29 C 10.859751 11.884546 11.769897 10.607436 9.452327 30 C 10.304324 11.425933 11.472132 10.405706 9.165791 31 C 8.940038 10.082322 10.183055 9.164763 7.896101 32 H 7.982292 8.432873 8.146364 7.365809 6.854343 33 H 9.077813 10.047901 10.109729 9.213204 8.150546 34 H 5.174312 6.057490 5.889050 4.773850 3.597151 35 H 6.796318 8.068479 8.396099 7.547154 6.170822 36 H 2.925990 4.245395 5.259717 5.275298 4.279300 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149835 8.788608 7.530027 6.536131 42 H 11.939412 12.954792 12.814477 11.632921 10.497731 43 H 11.007504 12.181120 12.313529 11.296720 10.024928 44 H 7.008677 8.169660 8.492694 7.736807 6.502464 45 H 5.355980 6.449626 6.740556 6.029472 4.845850 46 H 6.431650 7.417000 7.286522 6.129583 4.898064 47 H 6.784148 7.936646 8.077180 7.109205 5.797258 48 H 7.829242 8.930218 8.921004 7.809508 6.527311 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554541 5.485313 6.280356 7.059665 7.113780 33 H 3.026887 3.487309 3.855221 3.856310 3.435122 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739970 4.020297 4.968253 5.018359 4.062287 36 H 7.287989 8.332389 9.610019 10.006608 9.160405 37 H 8.325701 9.172160 10.535239 11.145482 10.466486 38 H 10.066361 10.689627 12.075823 12.870016 12.364817 39 H 8.212266 8.300876 9.605853 10.714775 10.652814 40 H 5.947446 6.223865 7.576567 8.563077 8.369585 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899997 4.950439 4.019819 45 H 3.456556 4.470871 5.687096 6.109394 5.412458 46 H 3.350333 3.701529 4.811684 5.527916 5.299267 47 H 4.010483 4.736436 5.665498 5.999402 5.443906 48 H 2.669621 3.181068 3.946567 4.291784 3.922664 31 32 33 34 35 31 C 0.000000 32 H 6.409391 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436318 4.886854 4.869249 0.000000 35 H 2.792340 7.124762 4.744672 3.536192 0.000000 36 H 7.799148 8.818190 8.532587 5.316178 5.198979 37 H 9.084502 8.445263 9.244981 5.701570 6.801162 38 H 11.008105 9.197417 10.888849 7.080182 8.937884 39 H 9.483515 7.405362 9.496193 5.052360 8.091739 40 H 7.155488 6.468813 7.561507 2.809122 5.629092 41 H 3.371487 5.128931 4.060119 3.180576 4.515074 42 H 3.388359 7.822318 4.617705 6.935595 6.025898 43 H 2.133850 7.911367 3.967266 6.558013 4.529552 44 H 2.788528 5.163079 2.713080 3.618785 2.592109 45 H 4.095023 4.590956 3.806554 2.511059 3.091586 46 H 4.293516 7.293230 6.157317 2.655529 3.062373 47 H 4.447102 8.529563 6.765457 3.931332 2.517694 48 H 3.119447 7.773437 5.643903 3.749559 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309667 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289443 4.958237 4.298490 0.000000 40 H 4.747392 4.295793 4.958643 2.481678 0.000000 41 H 8.267230 8.877214 10.190176 7.484699 5.566195 42 H 11.068919 12.228616 13.944408 11.701706 9.589319 43 H 9.644334 11.083454 13.086451 11.598480 9.273445 44 H 5.964850 7.004213 8.971373 8.267053 6.075249 45 H 4.824993 5.460564 7.270219 6.604286 4.538359 46 H 5.807139 6.867420 8.445325 6.357572 4.010957 47 H 5.388806 6.974149 8.871881 7.525312 5.128689 48 H 6.710655 8.108241 9.922746 8.075995 5.683245 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467862 5.947210 4.492623 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530344 6.492405 6.135808 4.755697 4.369863 47 H 4.901910 6.921630 6.028564 4.926374 4.844849 48 H 3.519743 5.195816 4.634690 4.446659 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923692927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000018 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2986 2519. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2843 881. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000051 -0.000004258 -0.000002069 2 9 -0.000001167 -0.000001825 -0.000000521 3 9 0.000001925 0.000004336 0.000001550 4 8 0.000000757 0.000001271 0.000000454 5 7 -0.000002832 0.000001070 0.000001532 6 7 -0.000003126 0.000002216 0.000001973 7 7 -0.000003912 0.000003109 0.000002739 8 7 0.000000713 -0.000001315 -0.000000887 9 7 0.000001163 0.000001538 0.000000321 10 6 -0.000003735 0.000003151 0.000002803 11 6 -0.000003503 0.000001659 0.000001906 12 6 -0.000001862 -0.000000311 0.000000432 13 6 -0.000000045 0.000000016 -0.000000001 14 6 0.000000902 -0.000001531 -0.000001066 15 6 0.000002844 -0.000001171 -0.000001471 16 6 0.000000715 -0.000002265 -0.000001218 17 6 0.000000038 -0.000003865 -0.000001875 18 6 0.000000466 -0.000002238 -0.000001342 19 6 0.000001265 0.000000782 0.000000321 20 6 0.000000568 -0.000001433 -0.000000899 21 6 -0.000000158 -0.000002266 -0.000001066 22 6 -0.000000186 -0.000001410 -0.000000725 23 6 0.000000867 0.000000116 -0.000000305 24 6 0.000001641 0.000000953 -0.000000180 25 6 0.000001435 0.000000202 -0.000000394 26 6 0.000000209 0.000000628 0.000000255 27 6 0.000001028 0.000002227 0.000000803 28 6 0.000001216 0.000002815 0.000000941 29 6 0.000000578 0.000001863 0.000000755 30 6 -0.000000217 0.000000266 0.000000224 31 6 -0.000000392 -0.000000268 -0.000000055 32 1 -0.000004035 0.000004202 0.000003340 33 1 -0.000003477 0.000001323 0.000001667 34 1 0.000000674 0.000000859 0.000000201 35 1 0.000000310 -0.000002421 -0.000001313 36 1 -0.000000289 -0.000004840 -0.000002320 37 1 -0.000000890 -0.000003476 -0.000001408 38 1 -0.000000582 -0.000002121 -0.000000819 39 1 0.000002362 0.000002134 0.000000326 40 1 0.000002058 0.000000763 -0.000000245 41 1 0.000001513 0.000003025 0.000001026 42 1 0.000000734 0.000002353 0.000000933 43 1 -0.000000712 -0.000000523 -0.000000034 44 1 -0.000002616 -0.000001251 0.000000185 45 1 -0.000002167 -0.000000893 0.000000223 46 1 0.000003411 -0.000000192 -0.000001166 47 1 0.000003471 -0.000002254 -0.000002189 48 1 0.000003094 -0.000000753 -0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004840 RMS 0.000001837 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 0.000000079 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 66 DE= -4.05D-11 DEPred=-8.18D-12 R= 4.95D+00 Trust test= 4.95D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00125 0.00202 0.00293 0.00398 0.00689 Eigenvalues --- 0.01010 0.01129 0.01268 0.01316 0.01637 Eigenvalues --- 0.01681 0.01816 0.01927 0.02100 0.02106 Eigenvalues --- 0.02153 0.02160 0.02192 0.02200 0.02203 Eigenvalues --- 0.02209 0.02219 0.02226 0.02230 0.02238 Eigenvalues --- 0.02253 0.02268 0.02275 0.02299 0.02448 Eigenvalues --- 0.02486 0.02632 0.03033 0.03585 0.04538 Eigenvalues --- 0.04937 0.05080 0.05446 0.05566 0.05672 Eigenvalues --- 0.05781 0.05946 0.06544 0.06883 0.07469 Eigenvalues --- 0.08012 0.08271 0.08613 0.09640 0.12839 Eigenvalues --- 0.15375 0.15550 0.15945 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16026 0.16059 0.16167 0.16860 0.17590 Eigenvalues --- 0.18892 0.20202 0.21603 0.22028 0.22172 Eigenvalues --- 0.22860 0.22979 0.23457 0.23710 0.24284 Eigenvalues --- 0.24627 0.24845 0.24942 0.24976 0.24980 Eigenvalues --- 0.25250 0.25740 0.26005 0.26818 0.27637 Eigenvalues --- 0.29055 0.29278 0.29691 0.30661 0.31976 Eigenvalues --- 0.33239 0.33642 0.34128 0.34553 0.34593 Eigenvalues --- 0.34674 0.34727 0.35012 0.35391 0.35491 Eigenvalues --- 0.35517 0.35545 0.35564 0.35608 0.35678 Eigenvalues --- 0.35728 0.35950 0.36282 0.36307 0.37648 Eigenvalues --- 0.38637 0.39157 0.40494 0.42521 0.42787 Eigenvalues --- 0.43235 0.43807 0.45811 0.46080 0.46682 Eigenvalues --- 0.46939 0.47150 0.47372 0.47711 0.48009 Eigenvalues --- 0.48112 0.49505 0.50111 0.50813 0.52485 Eigenvalues --- 0.53244 0.54083 0.54472 0.56845 0.60160 Eigenvalues --- 0.64828 0.68730 1.29948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.49670253D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24191 0.75809 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 -0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 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-0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 0.00000 -0.00000 2.64535 R35 2.61887 0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 -0.00000 0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.559964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963162 7.935180 6.652511 2 9 0 -2.032123 10.792576 2.892832 3 9 0 2.331533 9.568309 -0.072463 4 8 0 1.107685 8.410889 4.417652 5 7 0 1.139596 11.153865 5.063906 6 7 0 2.169594 10.877922 5.888365 7 7 0 2.735983 12.511859 4.433112 8 7 0 -0.479089 7.355687 6.488460 9 7 0 3.707050 4.240158 12.055733 10 6 0 3.099832 11.716733 5.474168 11 6 0 1.497551 12.123472 4.200604 12 6 0 -0.086619 10.387387 5.130825 13 6 0 -0.046795 9.169961 4.171861 14 6 0 -1.327759 8.298845 4.358225 15 6 0 -1.293953 7.069433 3.440517 16 6 0 -1.458093 7.853051 5.791283 17 6 0 -2.195128 7.250808 8.028181 18 6 0 -0.874517 7.014105 7.766940 19 6 0 2.935989 4.712639 11.333154 20 6 0 0.108775 6.431313 8.698233 21 6 0 -0.140776 6.387435 10.075639 22 6 0 0.780816 5.822371 10.942783 23 6 0 1.975718 5.298443 10.436277 24 6 0 2.241148 5.346108 9.063890 25 6 0 1.310398 5.910235 8.204078 26 6 0 0.049445 9.668487 2.734892 27 6 0 1.164454 9.370397 1.952911 28 6 0 1.249242 9.868024 0.661423 29 6 0 0.262430 10.663481 0.101315 30 6 0 -0.854616 10.967657 0.872856 31 6 0 -0.938851 10.468367 2.161510 32 1 0 4.072608 11.761374 5.942230 33 1 0 0.829885 12.506548 3.440793 34 1 0 1.008738 8.009117 5.298371 35 1 0 -2.196729 8.914567 4.111026 36 1 0 -2.751926 7.043161 8.929633 37 1 0 -1.053417 6.814269 10.477927 38 1 0 0.587616 5.791376 12.009057 39 1 0 3.170254 4.940161 8.680029 40 1 0 1.505427 5.945581 7.138535 41 1 0 1.961432 8.760579 2.358346 42 1 0 0.373063 11.032140 -0.911277 43 1 0 -1.659545 11.585396 0.492329 44 1 0 -0.930274 11.037348 4.891357 45 1 0 -0.179714 10.045052 6.163225 46 1 0 -0.401031 6.477161 3.649882 47 1 0 -2.177310 6.448392 3.604672 48 1 0 -1.274194 7.375590 2.392154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813183 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668265 4.225624 4.795681 0.000000 5 N 5.451259 3.860556 5.506087 2.818259 0.000000 6 N 5.965638 5.160904 6.105144 3.062173 1.347877 7 N 7.638846 5.297474 5.397062 4.412431 2.188721 8 N 2.556041 5.210822 7.472684 2.814169 4.367568 9 N 9.345573 12.642430 13.318198 9.082510 10.162520 10 C 7.242136 5.818446 5.997593 4.001684 2.080302 11 C 6.591783 3.992512 5.048117 3.739303 1.346685 12 C 4.074720 2.992954 5.795909 2.416925 1.447609 13 C 4.022873 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721920 3.834925 5.632899 2.919274 5.023957 16 C 1.735999 4.167894 7.189360 2.963320 4.262915 17 C 1.717763 6.240393 9.564617 5.028945 5.927998 18 C 2.540231 6.274856 8.846409 4.134956 5.338601 19 C 8.191042 11.527654 12.410922 8.052572 9.166236 20 C 3.985398 7.570122 9.576351 4.820780 6.047596 21 C 4.698849 8.635692 10.918528 6.137250 7.033895 22 C 6.073530 9.870019 11.737650 7.027418 7.944479 23 C 6.757352 10.156369 11.348655 6.831152 7.990459 24 C 6.293082 9.273985 10.065192 5.680242 7.137459 25 C 4.977055 7.951039 9.106336 4.542178 6.114369 26 C 5.237165 2.370959 3.619282 2.352255 2.969694 27 C 6.417423 3.622727 2.345928 2.645530 3.586039 28 C 7.574521 4.074474 1.341556 4.031443 4.587730 29 C 7.795271 3.615827 2.347506 4.941598 5.063320 30 C 6.859030 2.344670 3.606016 4.790957 4.645047 31 C 5.539311 1.354691 4.061545 3.675827 3.635073 32 H 8.040294 6.892397 6.634562 4.726612 3.121391 33 H 6.752758 3.380688 4.819872 4.219698 2.135455 34 H 4.197041 4.772954 5.746888 0.973076 3.156190 35 H 2.829446 2.244551 6.199525 3.356615 4.129589 36 H 2.454710 7.142772 10.642164 6.093049 6.854610 37 H 4.420110 8.620815 11.417239 6.629215 7.276883 38 H 6.774696 10.722900 12.777699 8.047468 8.791819 39 H 7.120376 9.736895 9.936263 5.870945 7.470611 40 H 4.915589 7.350755 8.112034 3.693121 5.618197 41 H 6.585800 4.512556 2.588095 2.256525 3.704496 42 H 8.827936 4.507056 2.584959 5.983988 6.025380 43 H 7.278141 2.555346 4.507364 5.757014 5.377799 44 H 4.105818 2.295231 6.118576 3.357970 2.080315 45 H 3.526832 3.832189 6.739247 2.715679 2.044149 46 H 4.207864 4.675081 5.556793 2.570019 5.122944 47 H 3.481010 4.404512 6.601883 3.911971 5.939083 48 H 4.616969 3.535665 4.887087 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447671 6.414612 0.000000 9 N 9.190218 11.290189 7.630519 0.000000 10 C 1.319282 1.359562 5.732031 9.979223 0.000000 11 C 2.202630 1.318566 5.645633 11.345995 2.086793 12 C 2.430019 3.601009 3.344908 10.006733 3.469656 13 C 3.282667 4.356648 2.974072 10.027451 4.252448 14 C 4.606999 5.853981 2.479453 10.053550 5.703582 15 C 5.700237 6.844386 3.167949 10.355520 6.711071 16 C 4.724340 6.414000 1.300721 8.886790 5.983584 17 C 6.065110 8.057235 2.307928 7.753767 7.382687 18 C 5.265428 7.373969 1.381142 6.861435 6.570157 19 C 8.260980 10.415297 6.489955 1.157538 9.133011 20 C 5.649306 7.878230 2.466404 5.387165 6.875804 21 C 6.560148 8.810358 3.730927 4.830874 7.750903 22 C 7.282475 9.536652 4.876414 3.507834 8.368219 23 C 7.200810 9.415378 5.083659 2.596174 8.190275 24 C 6.378875 8.546166 4.250992 3.510431 7.362629 25 C 5.547851 7.735238 2.869658 4.834082 6.661073 26 C 3.987751 4.264528 4.440458 11.389596 4.582990 27 C 4.332522 4.299987 5.227954 11.612544 4.652981 28 C 5.402579 4.840030 6.576726 12.943879 5.477674 29 C 6.096984 5.319721 7.230973 14.001165 6.166663 30 C 5.857408 5.287001 6.687478 13.824789 6.113169 31 C 4.870279 4.779167 5.350015 12.580567 5.370575 32 H 2.098774 2.151100 6.358176 9.699343 1.080449 33 H 3.230766 2.148938 6.126422 12.281224 3.148186 34 H 3.150511 4.899666 2.014178 8.194382 4.260280 35 H 5.106709 6.113583 3.321534 10.946374 6.145230 36 H 6.940897 8.957818 3.350043 7.703746 8.247762 37 H 6.925688 9.130272 4.066796 5.637160 8.143785 38 H 8.114090 10.352550 5.836259 3.484154 9.172015 39 H 6.637146 8.692266 4.894429 3.489060 7.496961 40 H 5.131474 7.207606 2.519781 5.651058 6.214373 41 H 4.121590 4.356223 4.998770 10.840697 4.443325 42 H 7.034660 6.027890 8.306539 15.012990 6.976951 43 H 6.654324 5.975681 7.432194 14.712756 6.891127 44 H 3.260157 3.978141 4.038432 10.910310 4.128315 45 H 2.507682 4.192817 2.725452 9.139223 3.744962 46 H 5.566473 6.846304 2.972445 9.619712 6.560272 47 H 6.612984 7.848082 3.467474 10.531972 7.687565 48 H 6.029055 6.828491 4.172806 11.314968 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757625 2.549381 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956350 2.519632 1.506445 2.483365 17 C 7.213119 4.762206 4.813490 3.913986 4.678855 18 C 6.667165 4.353035 4.272872 3.670875 4.347060 19 C 10.385703 8.933521 8.947002 8.926928 9.259622 20 C 7.386342 5.330581 5.292678 4.938317 5.478908 21 C 8.372710 6.360324 6.527318 6.144203 6.769031 22 C 9.256056 7.441147 7.598466 7.344073 7.883136 23 C 9.257067 7.635339 7.636892 7.540430 7.922614 24 C 8.374793 6.804556 6.617287 6.602956 6.862151 25 C 7.393723 5.607265 5.359717 5.239839 5.551387 26 C 3.205039 2.505160 1.524030 2.531367 3.009602 27 C 3.569664 3.563509 2.535950 3.625588 3.681192 28 C 4.204105 4.693593 3.806596 4.771750 4.692900 29 C 4.523414 5.049162 4.346903 5.122645 5.146822 30 C 4.235860 4.365414 3.842878 4.415226 4.688501 31 C 3.582364 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178718 6.607734 7.554658 33 H 1.081590 2.861299 3.526448 4.816832 5.837200 34 H 4.286251 2.623746 1.931511 2.535159 3.104354 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138264 5.720021 5.871747 4.950027 5.679505 37 H 8.608128 6.503335 6.806544 6.303172 7.046142 38 H 10.094323 8.299878 8.557976 8.275946 8.865304 39 H 8.629203 7.271611 6.968801 7.084551 7.205236 40 H 6.840895 5.127879 4.648352 4.614641 4.772306 41 H 3.862402 3.811517 2.736678 3.877046 3.824735 42 H 5.346663 6.093769 5.429759 6.175059 6.117197 43 H 4.899804 5.042318 4.687669 5.084944 5.405496 44 H 2.747934 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982369 4.193079 2.765704 2.163124 1.091755 47 H 6.787214 4.713365 3.502532 2.171118 1.092226 48 H 5.787525 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486659 3.723963 1.399860 26 C 3.861348 6.237162 5.763762 10.335505 6.785591 27 C 4.890112 7.258675 6.596397 10.621771 7.433172 28 C 6.140460 8.542987 7.946294 11.971172 8.814872 29 C 6.575291 8.973357 8.565769 12.989020 9.583416 30 C 5.852852 8.173776 7.947287 12.763689 9.096322 31 C 4.503860 6.807992 6.584597 11.500515 7.753972 32 H 6.773953 7.998807 7.095082 8.946431 7.191459 33 H 5.693389 7.603790 7.196350 11.290263 8.066545 34 H 2.520432 4.276875 3.260450 7.141406 3.854668 35 H 2.120298 4.255843 4.327322 9.806127 5.703015 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737759 2.724222 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773059 4.023580 2.683425 4.600162 2.149240 41 H 4.929687 7.190510 6.351824 9.893571 7.003712 42 H 7.640946 10.040318 9.644300 14.015376 10.657399 43 H 6.484589 8.710027 8.627452 13.633679 9.850299 44 H 3.350852 5.077145 4.945561 9.820727 6.065269 45 H 2.564657 3.917621 3.498756 8.054217 4.423642 46 H 2.756094 4.794457 4.178836 8.560486 5.074235 47 H 2.696592 4.495734 4.397929 9.428049 5.583086 48 H 3.437422 5.712136 5.401735 10.235157 6.524638 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093788 9.061961 7.971369 6.754735 27 C 8.751023 9.672305 9.444917 8.241371 7.146406 28 C 10.132823 11.058621 10.814647 9.593386 8.518185 29 C 10.859755 11.884549 11.769895 10.607428 9.452320 30 C 10.304330 11.425937 11.472131 10.405700 9.165785 31 C 8.940044 10.082326 10.183055 9.164758 7.896096 32 H 7.982287 8.432864 8.146342 7.365776 6.854312 33 H 9.077825 10.047909 10.109722 9.213185 8.150528 34 H 5.174314 6.057491 5.889048 4.773844 3.597143 35 H 6.796319 8.068480 8.396098 7.547153 6.170821 36 H 2.925989 4.245394 5.259718 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149835 8.788603 7.530018 6.536122 42 H 11.939416 12.954795 12.814475 11.632913 10.497724 43 H 11.007510 12.181125 12.313529 11.296715 10.024923 44 H 7.008693 8.169674 8.492700 7.736805 6.502462 45 H 5.355994 6.449639 6.740561 6.029470 4.845847 46 H 6.431651 7.417002 7.286527 6.129590 4.898071 47 H 6.784143 7.936642 8.077181 7.109209 5.797263 48 H 7.829242 8.930219 8.921008 7.809513 6.527315 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554551 5.485326 6.280374 7.059683 7.113795 33 H 3.026875 3.487287 3.855199 3.856296 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287992 8.332390 9.610020 10.006611 9.160410 37 H 8.325710 9.172167 10.535246 11.145491 10.466496 38 H 10.066367 10.689631 12.075827 12.870022 12.364824 39 H 8.212256 8.300864 9.605840 10.714763 10.652804 40 H 5.947434 6.223851 7.576554 8.563065 8.369574 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975057 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350328 3.701522 4.811677 5.527909 5.299260 47 H 4.010482 4.736435 5.665497 5.999401 5.443904 48 H 2.669619 3.181068 3.946567 4.291781 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409403 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886849 4.869236 0.000000 35 H 2.792341 7.124761 4.744674 3.536191 0.000000 36 H 7.799152 8.818185 8.532603 5.316176 5.198979 37 H 9.084512 8.445268 9.245005 5.701574 6.801165 38 H 11.008112 9.197415 10.888864 7.080186 8.937885 39 H 9.483507 7.405318 9.496163 5.052351 8.091736 40 H 7.155478 6.468773 7.561477 2.809108 5.629089 41 H 3.371487 5.128944 4.060095 3.180576 4.515075 42 H 3.388359 7.822339 4.617692 6.935595 6.025901 43 H 2.133850 7.911382 3.967269 6.558013 4.529554 44 H 2.788526 5.163078 2.713087 3.618785 2.592109 45 H 4.095022 4.590953 3.806558 2.511060 3.091580 46 H 4.293510 7.293231 6.157302 2.655533 3.062373 47 H 4.447100 8.529563 6.765451 3.931333 2.517695 48 H 3.119443 7.773445 5.643892 3.749564 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309662 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747396 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877220 10.190179 7.484685 5.566180 42 H 11.068922 12.228625 13.944414 11.701693 9.589307 43 H 9.644340 11.083466 13.086459 11.598471 9.273435 44 H 5.964865 7.004236 8.971391 8.267046 6.075239 45 H 4.825001 5.460584 7.270235 6.604279 4.538347 46 H 5.807137 6.867420 8.445326 6.357580 4.010967 47 H 5.388798 6.974141 8.871875 7.525320 5.128699 48 H 6.710651 8.108240 9.922746 8.076002 5.683252 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947208 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530339 6.492397 6.135801 4.755698 4.369865 47 H 4.901910 6.921629 6.028563 4.926376 4.844848 48 H 3.519747 5.195813 4.634684 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923945303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1631 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2095 288. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000021 -0.000004264 -0.000002106 2 9 -0.000001151 -0.000001832 -0.000000532 3 9 0.000001928 0.000004339 0.000001542 4 8 0.000000741 0.000001281 0.000000397 5 7 -0.000002837 0.000001132 0.000001360 6 7 -0.000002940 0.000001915 0.000001961 7 7 -0.000004187 0.000003148 0.000002825 8 7 0.000000780 -0.000001353 -0.000000873 9 7 0.000001205 0.000001523 0.000000382 10 6 -0.000003717 0.000003216 0.000002728 11 6 -0.000003367 0.000001879 0.000001938 12 6 -0.000001981 -0.000000381 0.000000432 13 6 -0.000000005 0.000000006 0.000000034 14 6 0.000000877 -0.000001552 -0.000001036 15 6 0.000002858 -0.000001158 -0.000001457 16 6 0.000000537 -0.000002169 -0.000001311 17 6 0.000000033 -0.000003862 -0.000001919 18 6 0.000000434 -0.000002257 -0.000001206 19 6 0.000001080 0.000000886 0.000000124 20 6 0.000000566 -0.000001431 -0.000000892 21 6 -0.000000159 -0.000002231 -0.000001072 22 6 -0.000000030 -0.000001451 -0.000000728 23 6 0.000000910 0.000000096 -0.000000248 24 6 0.000001622 0.000000909 -0.000000079 25 6 0.000001462 0.000000143 -0.000000372 26 6 0.000000211 0.000000665 0.000000266 27 6 0.000001057 0.000002229 0.000000763 28 6 0.000001226 0.000002798 0.000000985 29 6 0.000000562 0.000001870 0.000000750 30 6 -0.000000200 0.000000278 0.000000201 31 6 -0.000000421 -0.000000248 -0.000000031 32 1 -0.000004042 0.000004167 0.000003323 33 1 -0.000003461 0.000001294 0.000001765 34 1 0.000000693 0.000000841 0.000000212 35 1 0.000000314 -0.000002453 -0.000001309 36 1 -0.000000266 -0.000004848 -0.000002311 37 1 -0.000000881 -0.000003437 -0.000001410 38 1 -0.000000574 -0.000002082 -0.000000835 39 1 0.000002324 0.000002121 0.000000322 40 1 0.000002037 0.000000744 -0.000000270 41 1 0.000001504 0.000003015 0.000001028 42 1 0.000000738 0.000002356 0.000000936 43 1 -0.000000707 -0.000000519 -0.000000027 44 1 -0.000002604 -0.000001257 0.000000178 45 1 -0.000002176 -0.000000868 0.000000278 46 1 0.000003415 -0.000000200 -0.000001166 47 1 0.000003475 -0.000002245 -0.000002193 48 1 0.000003096 -0.000000753 -0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004848 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000016 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 67 DE= 1.36D-12 DEPred=-2.56D-11 R=-5.33D-02 Trust test=-5.33D-02 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00283 0.00340 0.00394 0.00699 Eigenvalues --- 0.01001 0.01092 0.01268 0.01311 0.01646 Eigenvalues --- 0.01684 0.01816 0.01930 0.02100 0.02105 Eigenvalues --- 0.02153 0.02161 0.02192 0.02200 0.02201 Eigenvalues --- 0.02210 0.02219 0.02226 0.02232 0.02240 Eigenvalues --- 0.02254 0.02266 0.02275 0.02297 0.02444 Eigenvalues --- 0.02487 0.02639 0.03031 0.03585 0.04572 Eigenvalues --- 0.04893 0.05032 0.05364 0.05568 0.05672 Eigenvalues --- 0.05769 0.05940 0.06545 0.06901 0.07222 Eigenvalues --- 0.07896 0.08272 0.08567 0.09503 0.12676 Eigenvalues --- 0.15146 0.15474 0.15896 0.15944 0.15993 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16012 0.16043 0.16147 0.16847 0.17373 Eigenvalues --- 0.18880 0.19721 0.21561 0.22004 0.22067 Eigenvalues --- 0.22809 0.22963 0.23454 0.23703 0.24184 Eigenvalues --- 0.24629 0.24788 0.24911 0.24964 0.24983 Eigenvalues --- 0.25256 0.25558 0.25969 0.26656 0.27585 Eigenvalues --- 0.28577 0.29234 0.29597 0.30618 0.31968 Eigenvalues --- 0.33270 0.33292 0.34381 0.34533 0.34597 Eigenvalues --- 0.34673 0.34721 0.35002 0.35381 0.35490 Eigenvalues --- 0.35512 0.35544 0.35566 0.35600 0.35694 Eigenvalues --- 0.35722 0.35921 0.36291 0.36359 0.37350 Eigenvalues --- 0.38508 0.39169 0.40359 0.42529 0.42637 Eigenvalues --- 0.43271 0.43685 0.45809 0.46089 0.46652 Eigenvalues --- 0.46933 0.47098 0.47392 0.47552 0.47952 Eigenvalues --- 0.48104 0.49117 0.50019 0.50776 0.52651 Eigenvalues --- 0.53134 0.53988 0.54511 0.56819 0.60099 Eigenvalues --- 0.64780 0.68446 1.29756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.52507338D-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= 1.51714496D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 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0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01023 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000011 0.000004 NO Predicted change in Energy=-1.558899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963156 7.935196 6.652516 2 9 0 -2.032124 10.792570 2.892830 3 9 0 2.331538 9.568314 -0.072461 4 8 0 1.107688 8.410891 4.417653 5 7 0 1.139591 11.153870 5.063905 6 7 0 2.169593 10.877929 5.888359 7 7 0 2.735968 12.511875 4.433111 8 7 0 -0.479088 7.355682 6.488459 9 7 0 3.707043 4.240140 12.055730 10 6 0 3.099825 11.716746 5.474162 11 6 0 1.497538 12.123483 4.200605 12 6 0 -0.086621 10.387386 5.130825 13 6 0 -0.046794 9.169961 4.171861 14 6 0 -1.327755 8.298841 4.358224 15 6 0 -1.293943 7.069427 3.440519 16 6 0 -1.458091 7.853051 5.791283 17 6 0 -2.195123 7.250823 8.028186 18 6 0 -0.874515 7.014109 7.766942 19 6 0 2.935984 4.712625 11.333152 20 6 0 0.108775 6.431312 8.698234 21 6 0 -0.140770 6.387445 10.075641 22 6 0 0.780821 5.822377 10.942784 23 6 0 1.975715 5.298433 10.436275 24 6 0 2.241138 5.346087 9.063887 25 6 0 1.310390 5.910219 8.204076 26 6 0 0.049447 9.668487 2.734893 27 6 0 1.164458 9.370399 1.952912 28 6 0 1.249246 9.868027 0.661425 29 6 0 0.262432 10.663480 0.101315 30 6 0 -0.854616 10.967654 0.872855 31 6 0 -0.938851 10.468364 2.161509 32 1 0 4.072603 11.761391 5.942221 33 1 0 0.829867 12.506557 3.440798 34 1 0 1.008741 8.009117 5.298371 35 1 0 -2.196727 8.914560 4.111021 36 1 0 -2.751920 7.043184 8.929640 37 1 0 -1.053405 6.814291 10.477931 38 1 0 0.587625 5.791391 12.009059 39 1 0 3.170238 4.940128 8.680024 40 1 0 1.505414 5.945556 7.138532 41 1 0 1.961437 8.760583 2.358349 42 1 0 0.373065 11.032139 -0.911277 43 1 0 -1.659546 11.585391 0.492327 44 1 0 -0.930278 11.037344 4.891357 45 1 0 -0.179714 10.045052 6.163225 46 1 0 -0.401022 6.477157 3.649889 47 1 0 -2.177300 6.448385 3.604672 48 1 0 -1.274181 7.375582 2.392155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813174 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668262 4.225625 4.795681 0.000000 5 N 5.451246 3.860554 5.506085 2.818261 0.000000 6 N 5.965628 5.160901 6.105137 3.062172 1.347877 7 N 7.638833 5.297468 5.397063 4.412437 2.188721 8 N 2.556041 5.210822 7.472685 2.814172 4.367575 9 N 9.345573 12.642434 13.318201 9.082513 10.162534 10 C 7.242125 5.818442 5.997587 4.001687 2.080302 11 C 6.591768 3.992507 5.048122 3.739309 1.346685 12 C 4.074706 2.992954 5.795909 2.416925 1.447609 13 C 4.022868 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838876 15 C 3.721929 3.834927 5.632901 2.919272 5.023957 16 C 1.735999 4.167892 7.189360 2.963320 4.262914 17 C 1.717763 6.240386 9.564617 5.028943 5.927989 18 C 2.540230 6.274854 8.846410 4.134957 5.338601 19 C 8.191042 11.527656 12.410925 8.052575 9.166249 20 C 3.985398 7.570121 9.576353 4.820781 6.047602 21 C 4.698849 8.635689 10.918525 6.137247 7.033892 22 C 6.073531 9.870017 11.737648 7.027417 7.944480 23 C 6.757352 10.156371 11.348657 6.831155 7.990470 24 C 6.293082 9.273990 10.065199 5.680248 7.137479 25 C 4.977055 7.951044 9.106342 4.542185 6.114387 26 C 5.237160 2.370959 3.619282 2.352255 2.969692 27 C 6.417420 3.622727 2.345928 2.645530 3.586037 28 C 7.574519 4.074474 1.341556 4.031444 4.587728 29 C 7.795267 3.615827 2.347506 4.941598 5.063318 30 C 6.859024 2.344670 3.606016 4.790957 4.645044 31 C 5.539305 1.354691 4.061545 3.675827 3.635071 32 H 8.040286 6.892393 6.634553 4.726614 3.121391 33 H 6.752740 3.380682 4.819883 4.219706 2.135455 34 H 4.197039 4.772954 5.746888 0.973076 3.156195 35 H 2.829445 2.244551 6.199524 3.356615 4.129590 36 H 2.454710 7.142764 10.642164 6.093047 6.854598 37 H 4.420111 8.620809 11.417234 6.629209 7.276871 38 H 6.774696 10.722897 12.777695 8.047465 8.791816 39 H 7.120376 9.736902 9.936272 5.870955 7.470638 40 H 4.915588 7.350762 8.112044 3.693134 5.618224 41 H 6.585799 4.512556 2.588095 2.256525 3.704495 42 H 8.827933 4.507056 2.584959 5.983988 6.025378 43 H 7.278134 2.555346 4.507364 5.757014 5.377796 44 H 4.105800 2.295231 6.118577 3.357970 2.080315 45 H 3.526818 3.832191 6.739246 2.715678 2.044150 46 H 4.207871 4.675085 5.556799 2.570018 5.122945 47 H 3.481024 4.404513 6.601884 3.911971 5.939083 48 H 4.616977 3.535670 4.887086 3.293601 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447680 6.414621 0.000000 9 N 9.190237 11.290213 7.630518 0.000000 10 C 1.319282 1.359562 5.732042 9.979249 0.000000 11 C 2.202630 1.318566 5.645640 11.346013 2.086793 12 C 2.430019 3.601009 3.344911 10.006740 3.469656 13 C 3.282665 4.356650 2.974074 10.027454 4.252448 14 C 4.607000 5.853982 2.479453 10.053549 5.703583 15 C 5.700236 6.844389 3.167944 10.355511 6.711071 16 C 4.724341 6.414000 1.300721 8.886790 5.983586 17 C 6.065105 8.057226 2.307928 7.753767 7.382681 18 C 5.265432 7.373971 1.381142 6.861435 6.570161 19 C 8.260998 10.415319 6.489955 1.157538 9.133035 20 C 5.649316 7.878240 2.466404 5.387165 6.875815 21 C 6.560149 8.810358 3.730927 4.830874 7.750904 22 C 7.282479 9.536657 4.876413 3.507835 8.368226 23 C 7.200826 9.415397 5.083658 2.596174 8.190295 24 C 6.378901 8.546196 4.250992 3.510431 7.362661 25 C 5.547875 7.735264 2.869658 4.834082 6.661101 26 C 3.987746 4.264528 4.440459 11.389599 4.582987 27 C 4.332515 4.299988 5.227955 11.612547 4.652977 28 C 5.402572 4.840030 6.576728 12.943882 5.477668 29 C 6.096977 5.319718 7.230974 14.001168 6.166656 30 C 5.857403 5.286997 6.687479 13.824792 6.113163 31 C 4.870275 4.779163 5.350016 12.580570 5.370570 32 H 2.098774 2.151100 6.358187 9.699374 1.080449 33 H 3.230766 2.148938 6.126428 12.281240 3.148186 34 H 3.150515 4.899675 2.014180 8.194384 4.260287 35 H 5.106711 6.113583 3.321535 10.946374 6.145231 36 H 6.940889 8.957805 3.350043 7.703746 8.247753 37 H 6.925679 9.130260 4.066796 5.637160 8.143776 38 H 8.114090 10.352549 5.836258 3.484154 9.172015 39 H 6.637180 8.692307 4.894430 3.489060 7.497004 40 H 5.131507 7.207642 2.519782 5.651058 6.214412 41 H 4.121584 4.356228 4.998772 10.840700 4.443323 42 H 7.034653 6.027886 8.306540 15.012993 6.976943 43 H 6.654319 5.975675 7.432194 14.712759 6.891120 44 H 3.260158 3.978140 4.038433 10.910315 4.128314 45 H 2.507684 4.192817 2.725457 9.139229 3.744963 46 H 5.566471 6.846310 2.972437 9.619700 6.560274 47 H 6.612984 7.848084 3.467469 10.531963 7.687566 48 H 6.029050 6.828491 4.172801 11.314958 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333028 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823536 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956347 2.519631 1.506444 2.483365 17 C 7.213108 4.762196 4.813487 3.913986 4.678859 18 C 6.667166 4.353032 4.272871 3.670875 4.347058 19 C 10.385720 8.933527 8.947005 8.926927 9.259614 20 C 7.386348 5.330582 5.292679 4.938316 5.478903 21 C 8.372707 6.360319 6.527315 6.144202 6.769029 22 C 9.256058 7.441145 7.598465 7.344072 7.883132 23 C 9.257081 7.635344 7.636894 7.540429 7.922606 24 C 8.374817 6.804567 6.617293 6.602955 6.862141 25 C 7.393745 5.607276 5.359723 5.239838 5.551378 26 C 3.205041 2.505160 1.524030 2.531367 3.009604 27 C 3.569669 3.563509 2.535950 3.625588 3.681193 28 C 4.204109 4.693593 3.806596 4.771750 4.692902 29 C 4.523414 5.049162 4.346903 5.122645 5.146824 30 C 4.235857 4.365414 3.842878 4.415226 4.688504 31 C 3.582362 3.090258 2.554043 3.111854 3.648936 32 H 3.129744 4.454817 5.178718 6.607735 7.554658 33 H 1.081590 2.861299 3.526452 4.816833 5.837204 34 H 4.286259 2.623748 1.931511 2.535158 3.104349 35 H 4.894160 2.767989 2.165905 1.093312 2.160812 36 H 8.138249 5.720009 5.871742 4.950027 5.679511 37 H 8.608115 6.503323 6.806538 6.303171 7.046142 38 H 10.094320 8.299872 8.557973 8.275945 8.865301 39 H 8.629236 7.271628 6.968810 7.084550 7.205224 40 H 6.840925 5.127896 4.648362 4.614641 4.772294 41 H 3.862409 3.811516 2.736678 3.877047 3.824735 42 H 5.346663 6.093769 5.429759 6.175059 6.117200 43 H 4.899800 5.042318 4.687669 5.084944 5.405499 44 H 2.747931 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761391 4.184373 46 H 5.982375 4.193079 2.765705 2.163124 1.091755 47 H 6.787216 4.713365 3.502532 2.171118 1.092226 48 H 5.787527 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937723 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486659 3.723963 1.399860 26 C 3.861347 6.237159 5.763762 10.335508 6.785592 27 C 4.890113 7.258674 6.596398 10.621773 7.433174 28 C 6.140460 8.542986 7.946294 11.971174 8.814873 29 C 6.575291 8.973354 8.565769 12.989023 9.583417 30 C 5.852851 8.173772 7.947286 12.763692 9.096322 31 C 4.503858 6.807988 6.584596 11.500518 7.753973 32 H 6.773956 7.998804 7.095088 8.946460 7.191473 33 H 5.693387 7.603778 7.196349 11.290277 8.066549 34 H 2.520432 4.276873 3.260450 7.141408 3.854669 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737760 2.724223 4.589513 2.159782 38 H 6.862662 5.071586 4.650640 2.671213 3.405930 39 H 6.184769 5.878036 4.636286 2.673148 3.405366 40 H 3.773059 4.023579 2.683425 4.600162 2.149239 41 H 4.929688 7.190509 6.351825 9.893574 7.003714 42 H 7.640946 10.040316 9.644300 14.015379 10.657400 43 H 6.484588 8.710022 8.627451 13.633682 9.850299 44 H 3.350847 5.077132 4.945556 9.820732 6.065268 45 H 2.564655 3.917610 3.498753 8.054223 4.423643 46 H 2.756093 4.794460 4.178832 8.560474 5.074227 47 H 2.696594 4.495743 4.397930 9.428040 5.583082 48 H 3.437422 5.712140 5.401734 10.235148 6.524633 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042885 9.093787 9.061963 7.971375 6.754741 27 C 8.751021 9.672303 9.444919 8.241377 7.146412 28 C 10.132821 11.058619 10.814650 9.593392 8.518191 29 C 10.859753 11.884547 11.769897 10.607434 9.452325 30 C 10.304327 11.425935 11.472133 10.405706 9.165790 31 C 8.940041 10.082325 10.183057 9.164763 7.896100 32 H 7.982291 8.432873 8.146367 7.365813 6.854344 33 H 9.077820 10.047909 10.109734 9.213205 8.150546 34 H 5.174312 6.057490 5.889050 4.773850 3.597150 35 H 6.796319 8.068480 8.396099 7.547154 6.170821 36 H 2.925990 4.245394 5.259718 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343121 9.149833 8.788606 7.530024 6.536128 42 H 11.939413 12.954793 12.814477 11.632919 10.497729 43 H 11.007507 12.181123 12.313531 11.296720 10.024927 44 H 7.008686 8.169670 8.492703 7.736814 6.502470 45 H 5.355988 6.449636 6.740566 6.029481 4.845857 46 H 6.431646 7.416995 7.286515 6.129576 4.898058 47 H 6.784144 7.936640 8.077173 7.109198 5.797252 48 H 7.829239 8.930214 8.921000 7.809502 6.527306 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554547 5.485320 6.280366 7.059674 7.113788 33 H 3.026880 3.487298 3.855209 3.856302 3.435118 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739970 4.020297 4.968254 5.018359 4.062287 36 H 7.287988 8.332388 9.610018 10.006607 9.160405 37 H 8.325704 9.172162 10.535240 11.145485 10.466490 38 H 10.066363 10.689628 12.075824 12.870019 12.364821 39 H 8.212265 8.300873 9.605849 10.714772 10.652812 40 H 5.947444 6.223862 7.576564 8.563074 8.369582 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950438 4.019818 45 H 3.456556 4.470871 5.687097 6.109394 5.412457 46 H 3.350332 3.701528 4.811683 5.527915 5.299266 47 H 4.010483 4.736436 5.665498 5.999402 5.443905 48 H 2.669620 3.181067 3.946567 4.291783 3.922663 31 32 33 34 35 31 C 0.000000 32 H 6.409397 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436318 4.886855 4.869244 0.000000 35 H 2.792340 7.124762 4.744673 3.536191 0.000000 36 H 7.799147 8.818178 8.532587 5.316175 5.198978 37 H 9.084506 8.445260 9.244990 5.701569 6.801165 38 H 11.008109 9.197418 10.888859 7.080183 8.937886 39 H 9.483515 7.405367 9.496193 5.052360 8.091737 40 H 7.155486 6.468815 7.561504 2.809121 5.629090 41 H 3.371488 5.128939 4.060107 3.180576 4.515074 42 H 3.388359 7.822329 4.617698 6.935595 6.025899 43 H 2.133850 7.911374 3.967267 6.558013 4.529553 44 H 2.788527 5.163078 2.713084 3.618786 2.592109 45 H 4.095023 4.590954 3.806556 2.511061 3.091584 46 H 4.293515 7.293232 6.157310 2.655527 3.062374 47 H 4.447101 8.529564 6.765453 3.931330 2.517694 48 H 3.119447 7.773441 5.643897 3.749558 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309664 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747394 4.295793 4.958643 2.481678 0.000000 41 H 8.267229 8.877214 10.190176 7.484695 5.566191 42 H 11.068918 12.228619 13.944410 11.701702 9.589315 43 H 9.644334 11.083459 13.086456 11.598479 9.273443 44 H 5.964849 7.004223 8.971384 8.267060 6.075253 45 H 4.824988 5.460571 7.270229 6.604295 4.538364 46 H 5.807141 6.867417 8.445320 6.357564 4.010951 47 H 5.388809 6.974146 8.871876 7.525304 5.128683 48 H 6.710656 8.108240 9.922743 8.075988 5.683239 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492622 0.000000 45 H 4.550986 7.164390 6.059837 1.779224 0.000000 46 H 3.530343 6.492404 6.135807 4.755697 4.369864 47 H 4.901910 6.921630 6.028564 4.926374 4.844848 48 H 3.519743 5.195815 4.634689 4.446659 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923323710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000005 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2255 854. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2769 372. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 -0.000004304 -0.000002095 2 9 -0.000001163 -0.000001811 -0.000000521 3 9 0.000001941 0.000004324 0.000001530 4 8 0.000000718 0.000001279 0.000000436 5 7 -0.000002789 0.000001013 0.000001542 6 7 -0.000003109 0.000002111 0.000001871 7 7 -0.000003904 0.000003209 0.000002758 8 7 0.000000758 -0.000001223 -0.000000889 9 7 0.000001207 0.000001543 0.000000377 10 6 -0.000003757 0.000003125 0.000002772 11 6 -0.000003520 0.000001724 0.000001990 12 6 -0.000001930 -0.000000286 0.000000452 13 6 -0.000000004 0.000000004 -0.000000015 14 6 0.000000885 -0.000001504 -0.000001053 15 6 0.000002846 -0.000001173 -0.000001477 16 6 0.000000712 -0.000002264 -0.000001208 17 6 -0.000000009 -0.000003910 -0.000001910 18 6 0.000000451 -0.000002223 -0.000001335 19 6 0.000000967 0.000000939 0.000000022 20 6 0.000000570 -0.000001438 -0.000000910 21 6 -0.000000156 -0.000002276 -0.000000978 22 6 0.000000047 -0.000001523 -0.000000750 23 6 0.000000944 0.000000082 -0.000000210 24 6 0.000001643 0.000000931 0.000000042 25 6 0.000001506 0.000000151 -0.000000399 26 6 0.000000233 0.000000644 0.000000245 27 6 0.000000980 0.000002240 0.000000812 28 6 0.000001215 0.000002808 0.000000977 29 6 0.000000578 0.000001858 0.000000754 30 6 -0.000000223 0.000000292 0.000000214 31 6 -0.000000346 -0.000000308 -0.000000029 32 1 -0.000004033 0.000004179 0.000003313 33 1 -0.000003490 0.000001329 0.000001693 34 1 0.000000692 0.000000848 0.000000195 35 1 0.000000320 -0.000002443 -0.000001305 36 1 -0.000000291 -0.000004859 -0.000002310 37 1 -0.000000911 -0.000003467 -0.000001420 38 1 -0.000000596 -0.000002103 -0.000000877 39 1 0.000002314 0.000002170 0.000000321 40 1 0.000002045 0.000000773 -0.000000258 41 1 0.000001498 0.000003014 0.000001013 42 1 0.000000737 0.000002362 0.000000925 43 1 -0.000000710 -0.000000505 -0.000000034 44 1 -0.000002600 -0.000001271 0.000000205 45 1 -0.000002165 -0.000000865 0.000000209 46 1 0.000003411 -0.000000194 -0.000001163 47 1 0.000003474 -0.000002252 -0.000002190 48 1 0.000003087 -0.000000750 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004859 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000066 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 68 DE= 6.37D-12 DEPred=-1.56D-12 R=-4.08D+00 Trust test=-4.08D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00100 0.00273 0.00295 0.00392 0.00686 Eigenvalues --- 0.00997 0.01113 0.01271 0.01350 0.01640 Eigenvalues --- 0.01685 0.01816 0.01930 0.02099 0.02103 Eigenvalues --- 0.02152 0.02161 0.02191 0.02200 0.02204 Eigenvalues --- 0.02209 0.02220 0.02226 0.02231 0.02238 Eigenvalues --- 0.02252 0.02267 0.02276 0.02299 0.02449 Eigenvalues --- 0.02487 0.02639 0.03028 0.03594 0.04545 Eigenvalues --- 0.04932 0.05006 0.05433 0.05570 0.05673 Eigenvalues --- 0.05766 0.05952 0.06551 0.06944 0.07373 Eigenvalues --- 0.08040 0.08270 0.08684 0.09626 0.12780 Eigenvalues --- 0.15283 0.15525 0.15941 0.15963 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16031 0.16047 0.16169 0.16884 0.17343 Eigenvalues --- 0.18899 0.20195 0.21637 0.22027 0.22175 Eigenvalues --- 0.22791 0.22993 0.23464 0.23747 0.24297 Eigenvalues --- 0.24638 0.24837 0.24914 0.24977 0.24984 Eigenvalues --- 0.25261 0.25733 0.26017 0.26837 0.27661 Eigenvalues --- 0.29053 0.29256 0.29700 0.30670 0.32041 Eigenvalues --- 0.33298 0.33634 0.34024 0.34544 0.34595 Eigenvalues --- 0.34681 0.34722 0.35010 0.35398 0.35491 Eigenvalues --- 0.35519 0.35548 0.35573 0.35605 0.35708 Eigenvalues --- 0.35732 0.35948 0.36284 0.36356 0.37581 Eigenvalues --- 0.38632 0.39043 0.40409 0.42533 0.42646 Eigenvalues --- 0.43265 0.43875 0.45812 0.46086 0.46674 Eigenvalues --- 0.46940 0.47165 0.47405 0.47685 0.48048 Eigenvalues --- 0.48142 0.49549 0.50238 0.50886 0.52647 Eigenvalues --- 0.53239 0.54130 0.54537 0.57014 0.60137 Eigenvalues --- 0.64803 0.68536 1.29903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.08414065D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12760 0.87240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 0.00000 -0.00000 0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 -0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 -0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 0.00000 -0.00000 0.00000 -0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 -0.00000 0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 -0.00000 0.00000 -0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 -0.00000 0.00000 1.92823 A29 1.88714 0.00000 -0.00000 0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 -0.00000 0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 0.00000 1.92817 A36 1.90095 0.00000 -0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 -0.00000 0.00000 -0.00000 1.89467 A39 1.98747 0.00000 -0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 -0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 -0.00000 0.00000 2.24531 A45 1.99403 0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20443 A48 2.11154 0.00000 -0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 -0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 -0.00000 -0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 -0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 -0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 0.00000 -0.00000 0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 -0.00000 0.00000 2.08838 A61 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 -0.00000 -0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 0.00000 -0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 -0.00000 -0.00000 0.00000 0.00000 2.12995 A68 2.04739 0.00000 -0.00000 0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 -0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 -0.00000 0.00000 -0.00000 2.10142 A72 2.06992 0.00000 -0.00000 0.00000 -0.00000 2.06992 A73 2.07331 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.592939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963162 7.935181 6.652511 2 9 0 -2.032122 10.792576 2.892833 3 9 0 2.331532 9.568309 -0.072463 4 8 0 1.107685 8.410887 4.417651 5 7 0 1.139596 11.153864 5.063906 6 7 0 2.169596 10.877920 5.888363 7 7 0 2.735981 12.511861 4.433112 8 7 0 -0.479089 7.355686 6.488460 9 7 0 3.707050 4.240159 12.055734 10 6 0 3.099832 11.716733 5.474165 11 6 0 1.497549 12.123474 4.200605 12 6 0 -0.086619 10.387385 5.130826 13 6 0 -0.046795 9.169960 4.171861 14 6 0 -1.327758 8.298844 4.358224 15 6 0 -1.293952 7.069432 3.440516 16 6 0 -1.458093 7.853050 5.791283 17 6 0 -2.195128 7.250809 8.028181 18 6 0 -0.874517 7.014105 7.766940 19 6 0 2.935989 4.712640 11.333155 20 6 0 0.108775 6.431313 8.698233 21 6 0 -0.140776 6.387436 10.075639 22 6 0 0.780816 5.822373 10.942783 23 6 0 1.975718 5.298443 10.436277 24 6 0 2.241147 5.346107 9.063890 25 6 0 1.310397 5.910234 8.204078 26 6 0 0.049446 9.668487 2.734893 27 6 0 1.164455 9.370397 1.952910 28 6 0 1.249242 9.868025 0.661423 29 6 0 0.262430 10.663482 0.101315 30 6 0 -0.854616 10.967658 0.872857 31 6 0 -0.938851 10.468368 2.161510 32 1 0 4.072609 11.761375 5.942226 33 1 0 0.829881 12.506550 3.440797 34 1 0 1.008739 8.009116 5.298370 35 1 0 -2.196729 8.914566 4.111025 36 1 0 -2.751926 7.043162 8.929633 37 1 0 -1.053417 6.814271 10.477927 38 1 0 0.587616 5.791379 12.009057 39 1 0 3.170253 4.940159 8.680029 40 1 0 1.505425 5.945578 7.138535 41 1 0 1.961432 8.760579 2.358346 42 1 0 0.373063 11.032142 -0.911276 43 1 0 -1.659544 11.585398 0.492331 44 1 0 -0.930274 11.037346 4.891359 45 1 0 -0.179713 10.045050 6.163225 46 1 0 -0.401031 6.477160 3.649882 47 1 0 -2.177309 6.448391 3.604670 48 1 0 -1.274193 7.375589 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813182 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668265 4.225625 4.795681 0.000000 5 N 5.451258 3.860555 5.506087 2.818260 0.000000 6 N 5.965639 5.160902 6.105142 3.062172 1.347877 7 N 7.638846 5.297471 5.397063 4.412433 2.188721 8 N 2.556041 5.210821 7.472684 2.814170 4.367569 9 N 9.345573 12.642429 13.318199 9.082510 10.162520 10 C 7.242136 5.818444 5.997591 4.001685 2.080302 11 C 6.591782 3.992509 5.048119 3.739305 1.346685 12 C 4.074719 2.992954 5.795909 2.416925 1.447609 13 C 4.022873 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721921 3.834925 5.632899 2.919273 5.023957 16 C 1.735999 4.167893 7.189360 2.963320 4.262915 17 C 1.717763 6.240391 9.564617 5.028945 5.927998 18 C 2.540231 6.274856 8.846410 4.134956 5.338601 19 C 8.191042 11.527653 12.410923 8.052572 9.166236 20 C 3.985398 7.570121 9.576352 4.820780 6.047596 21 C 4.698849 8.635690 10.918528 6.137250 7.033894 22 C 6.073530 9.870017 11.737650 7.027418 7.944478 23 C 6.757352 10.156368 11.348656 6.831152 7.990458 24 C 6.293082 9.273985 10.065194 5.680242 7.137460 25 C 4.977055 7.951039 9.106337 4.542179 6.114370 26 C 5.237164 2.370959 3.619282 2.352255 2.969694 27 C 6.417422 3.622727 2.345928 2.645530 3.586038 28 C 7.574521 4.074474 1.341556 4.031444 4.587729 29 C 7.795270 3.615827 2.347506 4.941598 5.063319 30 C 6.859029 2.344670 3.606016 4.790957 4.645045 31 C 5.539311 1.354691 4.061545 3.675828 3.635072 32 H 8.040295 6.892395 6.634559 4.726613 3.121391 33 H 6.752755 3.380685 4.819877 4.219701 2.135455 34 H 4.197042 4.772954 5.746888 0.973076 3.156191 35 H 2.829446 2.244551 6.199525 3.356615 4.129589 36 H 2.454710 7.142771 10.642164 6.093049 6.854609 37 H 4.420110 8.620813 11.417239 6.629215 7.276881 38 H 6.774696 10.722898 12.777699 8.047468 8.791818 39 H 7.120377 9.736895 9.936264 5.870946 7.470612 40 H 4.915589 7.350756 8.112036 3.693122 5.618199 41 H 6.585800 4.512556 2.588095 2.256525 3.704496 42 H 8.827936 4.507056 2.584959 5.983988 6.025379 43 H 7.278140 2.555346 4.507364 5.757015 5.377798 44 H 4.105816 2.295231 6.118576 3.357970 2.080315 45 H 3.526832 3.832190 6.739247 2.715679 2.044150 46 H 4.207864 4.675082 5.556794 2.570019 5.122945 47 H 3.481011 4.404513 6.601883 3.911971 5.939083 48 H 4.616969 3.535666 4.887086 3.293604 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447672 6.414614 0.000000 9 N 9.190218 11.290190 7.630519 0.000000 10 C 1.319282 1.359562 5.732033 9.979225 0.000000 11 C 2.202630 1.318566 5.645634 11.345995 2.086793 12 C 2.430019 3.601009 3.344907 10.006731 3.469656 13 C 3.282666 4.356649 2.974072 10.027450 4.252448 14 C 4.607000 5.853981 2.479453 10.053550 5.703582 15 C 5.700237 6.844387 3.167949 10.355520 6.711071 16 C 4.724340 6.414000 1.300721 8.886790 5.983585 17 C 6.065111 8.057234 2.307928 7.753767 7.382688 18 C 5.265429 7.373969 1.381142 6.861435 6.570158 19 C 8.260981 10.415298 6.489955 1.157538 9.133013 20 C 5.649307 7.878232 2.466404 5.387165 6.875806 21 C 6.560148 8.810358 3.730927 4.830874 7.750904 22 C 7.282475 9.536653 4.876414 3.507834 8.368220 23 C 7.200811 9.415380 5.083659 2.596174 8.190276 24 C 6.378876 8.546169 4.250992 3.510431 7.362632 25 C 5.547853 7.735241 2.869658 4.834082 6.661076 26 C 3.987749 4.264528 4.440458 11.389596 4.582988 27 C 4.332519 4.299987 5.227954 11.612544 4.652979 28 C 5.402577 4.840031 6.576726 12.943880 5.477672 29 C 6.096981 5.319720 7.230973 14.001165 6.166661 30 C 5.857406 5.286999 6.687477 13.824789 6.113167 31 C 4.870277 4.779165 5.350015 12.580566 5.370573 32 H 2.098774 2.151100 6.358178 9.699346 1.080449 33 H 3.230766 2.148938 6.126423 12.281225 3.148186 34 H 3.150511 4.899668 2.014179 8.194382 4.260282 35 H 5.106710 6.113583 3.321534 10.946374 6.145230 36 H 6.940898 8.957817 3.350043 7.703746 8.247763 37 H 6.925688 9.130271 4.066796 5.637160 8.143786 38 H 8.114090 10.352550 5.836259 3.484154 9.172015 39 H 6.637147 8.692270 4.894430 3.489060 7.496964 40 H 5.131477 7.207610 2.519781 5.651058 6.214377 41 H 4.121588 4.356225 4.998771 10.840697 4.443325 42 H 7.034658 6.027888 8.306539 15.012990 6.976947 43 H 6.654322 5.975678 7.432193 14.712755 6.891124 44 H 3.260157 3.978141 4.038431 10.910307 4.128315 45 H 2.507683 4.192817 2.725452 9.139221 3.744962 46 H 5.566472 6.846306 2.972444 9.619712 6.560273 47 H 6.612984 7.848082 3.467474 10.531973 7.687565 48 H 6.029053 6.828491 4.172806 11.314968 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333027 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823534 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956349 2.519632 1.506445 2.483365 17 C 7.213118 4.762204 4.813490 3.913986 4.678855 18 C 6.667165 4.353034 4.272872 3.670875 4.347060 19 C 10.385703 8.933520 8.947002 8.926928 9.259623 20 C 7.386342 5.330580 5.292678 4.938317 5.478908 21 C 8.372709 6.360322 6.527317 6.144203 6.769032 22 C 9.256055 7.441145 7.598466 7.344073 7.883136 23 C 9.257067 7.635337 7.636892 7.540430 7.922614 24 C 8.374795 6.804555 6.617287 6.602956 6.862151 25 C 7.393725 5.607265 5.359717 5.239839 5.551387 26 C 3.205039 2.505160 1.524030 2.531367 3.009603 27 C 3.569666 3.563509 2.535950 3.625588 3.681192 28 C 4.204107 4.693593 3.806596 4.771750 4.692900 29 C 4.523414 5.049162 4.346903 5.122644 5.146822 30 C 4.235858 4.365413 3.842878 4.415226 4.688502 31 C 3.582363 3.090258 2.554043 3.111854 3.648934 32 H 3.129744 4.454817 5.178718 6.607734 7.554658 33 H 1.081590 2.861299 3.526450 4.816832 5.837201 34 H 4.286253 2.623746 1.931511 2.535159 3.104353 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138262 5.720020 5.871746 4.950027 5.679506 37 H 8.608126 6.503333 6.806543 6.303172 7.046142 38 H 10.094322 8.299875 8.557975 8.275946 8.865304 39 H 8.629206 7.271611 6.968802 7.084551 7.205236 40 H 6.840898 5.127879 4.648353 4.614641 4.772306 41 H 3.862405 3.811517 2.736678 3.877046 3.824735 42 H 5.346663 6.093769 5.429759 6.175059 6.117197 43 H 4.899802 5.042318 4.687669 5.084944 5.405497 44 H 2.747933 1.091580 2.187542 2.818088 4.240465 45 H 3.314352 1.091654 2.179216 2.761390 4.184373 46 H 5.982371 4.193079 2.765704 2.163124 1.091755 47 H 6.787215 4.713365 3.502532 2.171118 1.092226 48 H 5.787526 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486659 3.723963 1.399860 26 C 3.861348 6.237161 5.763762 10.335505 6.785591 27 C 4.890113 7.258675 6.596398 10.621771 7.433173 28 C 6.140460 8.542987 7.946294 11.971172 8.814872 29 C 6.575291 8.973357 8.565769 12.989020 9.583416 30 C 5.852852 8.173775 7.947286 12.763689 9.096321 31 C 4.503859 6.807991 6.584597 11.500515 7.753972 32 H 6.773954 7.998809 7.095084 8.946434 7.191462 33 H 5.693389 7.603788 7.196350 11.290263 8.066545 34 H 2.520432 4.276875 3.260451 7.141406 3.854668 35 H 2.120298 4.255843 4.327322 9.806127 5.703015 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737759 2.724222 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773059 4.023580 2.683425 4.600162 2.149240 41 H 4.929687 7.190510 6.351824 9.893572 7.003713 42 H 7.640946 10.040318 9.644300 14.015377 10.657399 43 H 6.484589 8.710026 8.627452 13.633678 9.850298 44 H 3.350851 5.077143 4.945558 9.820725 6.065267 45 H 2.564657 3.917620 3.498755 8.054214 4.423640 46 H 2.756094 4.794457 4.178836 8.560486 5.074235 47 H 2.696593 4.495735 4.397930 9.428050 5.583087 48 H 3.437422 5.712136 5.401735 10.235157 6.524638 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042887 9.093787 9.061960 7.971370 6.754736 27 C 8.751023 9.672304 9.444917 8.241372 7.146407 28 C 10.132823 11.058621 10.814648 9.593387 8.518186 29 C 10.859755 11.884548 11.769895 10.607429 9.452321 30 C 10.304329 11.425936 11.472131 10.405701 9.165785 31 C 8.940043 10.082325 10.183054 9.164758 7.896096 32 H 7.982289 8.432866 8.146345 7.365780 6.854316 33 H 9.077823 10.047907 10.109723 9.213186 8.150530 34 H 5.174314 6.057491 5.889048 4.773844 3.597144 35 H 6.796319 8.068479 8.396098 7.547153 6.170821 36 H 2.925989 4.245394 5.259718 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149835 8.788604 7.530019 6.536123 42 H 11.939415 12.954794 12.814475 11.632914 10.497725 43 H 11.007509 12.181124 12.313529 11.296715 10.024923 44 H 7.008690 8.169671 8.492697 7.736804 6.502461 45 H 5.355991 6.449636 6.740559 6.029469 4.845845 46 H 6.431651 7.417002 7.286526 6.129590 4.898071 47 H 6.784145 7.936643 8.077182 7.109210 5.797263 48 H 7.829242 8.930219 8.921008 7.809512 6.527315 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554549 5.485324 6.280371 7.059679 7.113792 33 H 3.026877 3.487292 3.855203 3.856298 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739970 4.020298 4.968254 5.018360 4.062288 36 H 7.287992 8.332390 9.610020 10.006610 9.160409 37 H 8.325709 9.172167 10.535245 11.145490 10.466495 38 H 10.066366 10.689631 12.075827 12.870021 12.364823 39 H 8.212257 8.300865 9.605841 10.714765 10.652804 40 H 5.947435 6.223853 7.576555 8.563066 8.369575 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950437 4.019818 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350329 3.701523 4.811679 5.527910 5.299262 47 H 4.010482 4.736435 5.665497 5.999401 5.443904 48 H 2.669619 3.181068 3.946566 4.291781 3.922660 31 32 33 34 35 31 C 0.000000 32 H 6.409400 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886850 4.869238 0.000000 35 H 2.792341 7.124761 4.744673 3.536191 0.000000 36 H 7.799151 8.818186 8.532601 5.316177 5.198979 37 H 9.084511 8.445269 9.245002 5.701574 6.801165 38 H 11.008111 9.197416 10.888862 7.080185 8.937885 39 H 9.483507 7.405322 9.496166 5.052352 8.091736 40 H 7.155479 6.468777 7.561480 2.809109 5.629090 41 H 3.371488 5.128942 4.060100 3.180576 4.515075 42 H 3.388359 7.822335 4.617694 6.935595 6.025900 43 H 2.133850 7.911379 3.967267 6.558013 4.529554 44 H 2.788527 5.163078 2.713086 3.618785 2.592108 45 H 4.095022 4.590953 3.806557 2.511060 3.091581 46 H 4.293511 7.293232 6.157305 2.655532 3.062373 47 H 4.447101 8.529563 6.765452 3.931333 2.517695 48 H 3.119444 7.773444 5.643894 3.749564 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309662 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747396 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877220 10.190179 7.484686 5.566181 42 H 11.068921 12.228624 13.944413 11.701695 9.589308 43 H 9.644339 11.083464 13.086458 11.598471 9.273436 44 H 5.964862 7.004233 8.971388 8.267045 6.075239 45 H 4.825000 5.460581 7.270232 6.604278 4.538347 46 H 5.807137 6.867420 8.445326 6.357580 4.010967 47 H 5.388800 6.974142 8.871877 7.525320 5.128699 48 H 6.710651 8.108240 9.922746 8.076001 5.683251 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947208 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530339 6.492399 6.135803 4.755698 4.369865 47 H 4.901909 6.921629 6.028563 4.926375 4.844848 48 H 3.519745 5.195813 4.634685 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924112452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000006 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1631 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3613 725. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000022 -0.000004244 -0.000002077 2 9 -0.000001177 -0.000001826 -0.000000532 3 9 0.000001951 0.000004343 0.000001534 4 8 0.000000732 0.000001285 0.000000411 5 7 -0.000002887 0.000000996 0.000001458 6 7 -0.000002986 0.000001997 0.000001874 7 7 -0.000003998 0.000003165 0.000002878 8 7 0.000000761 -0.000001386 -0.000000944 9 7 0.000001176 0.000001518 0.000000354 10 6 -0.000003728 0.000003252 0.000002709 11 6 -0.000003425 0.000001818 0.000001994 12 6 -0.000001945 -0.000000369 0.000000421 13 6 -0.000000017 0.000000034 0.000000011 14 6 0.000000886 -0.000001562 -0.000001039 15 6 0.000002849 -0.000001155 -0.000001459 16 6 0.000000590 -0.000002204 -0.000001257 17 6 -0.000000011 -0.000003825 -0.000001894 18 6 0.000000424 -0.000002238 -0.000001260 19 6 0.000001130 0.000000871 0.000000170 20 6 0.000000587 -0.000001437 -0.000000878 21 6 -0.000000148 -0.000002213 -0.000001042 22 6 -0.000000024 -0.000001437 -0.000000726 23 6 0.000000876 0.000000103 -0.000000244 24 6 0.000001620 0.000000884 -0.000000085 25 6 0.000001460 0.000000132 -0.000000403 26 6 0.000000223 0.000000655 0.000000253 27 6 0.000001030 0.000002247 0.000000786 28 6 0.000001190 0.000002810 0.000000999 29 6 0.000000581 0.000001861 0.000000744 30 6 -0.000000208 0.000000270 0.000000200 31 6 -0.000000366 -0.000000286 -0.000000025 32 1 -0.000004056 0.000004174 0.000003316 33 1 -0.000003501 0.000001321 0.000001702 34 1 0.000000689 0.000000842 0.000000205 35 1 0.000000319 -0.000002454 -0.000001310 36 1 -0.000000264 -0.000004834 -0.000002308 37 1 -0.000000876 -0.000003419 -0.000001413 38 1 -0.000000564 -0.000002071 -0.000000841 39 1 0.000002319 0.000002101 0.000000320 40 1 0.000002028 0.000000735 -0.000000269 41 1 0.000001507 0.000003026 0.000001025 42 1 0.000000735 0.000002357 0.000000934 43 1 -0.000000719 -0.000000520 -0.000000035 44 1 -0.000002607 -0.000001259 0.000000181 45 1 -0.000002169 -0.000000856 0.000000262 46 1 0.000003416 -0.000000198 -0.000001165 47 1 0.000003479 -0.000002246 -0.000002195 48 1 0.000003097 -0.000000758 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004834 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000046 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 69 DE= 4.09D-12 DEPred=-1.59D-11 R=-2.57D-01 Trust test=-2.57D-01 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00275 0.00353 0.00426 0.00698 Eigenvalues --- 0.01010 0.01069 0.01285 0.01321 0.01646 Eigenvalues --- 0.01678 0.01817 0.01928 0.02100 0.02107 Eigenvalues --- 0.02153 0.02161 0.02192 0.02199 0.02200 Eigenvalues --- 0.02210 0.02219 0.02226 0.02232 0.02241 Eigenvalues --- 0.02258 0.02266 0.02276 0.02296 0.02446 Eigenvalues --- 0.02487 0.02632 0.03041 0.03583 0.04587 Eigenvalues --- 0.04915 0.05059 0.05348 0.05567 0.05670 Eigenvalues --- 0.05765 0.05939 0.06549 0.06857 0.07165 Eigenvalues --- 0.07861 0.08272 0.08510 0.09487 0.12677 Eigenvalues --- 0.15085 0.15522 0.15856 0.15939 0.15993 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16010 0.16040 0.16138 0.16812 0.17454 Eigenvalues --- 0.18877 0.19584 0.21597 0.22024 0.22117 Eigenvalues --- 0.22844 0.22952 0.23451 0.23678 0.24122 Eigenvalues --- 0.24629 0.24783 0.24906 0.24957 0.24985 Eigenvalues --- 0.25265 0.25498 0.25956 0.26684 0.27652 Eigenvalues --- 0.28442 0.29247 0.29575 0.30598 0.31877 Eigenvalues --- 0.33113 0.33240 0.34296 0.34527 0.34588 Eigenvalues --- 0.34667 0.34727 0.34987 0.35375 0.35490 Eigenvalues --- 0.35509 0.35544 0.35569 0.35598 0.35655 Eigenvalues --- 0.35725 0.35912 0.36243 0.36303 0.37412 Eigenvalues --- 0.38530 0.39191 0.40372 0.42523 0.42713 Eigenvalues --- 0.43214 0.43674 0.45810 0.46090 0.46630 Eigenvalues --- 0.46923 0.47087 0.47361 0.47466 0.47900 Eigenvalues --- 0.48096 0.48939 0.49969 0.50782 0.52474 Eigenvalues --- 0.53293 0.54014 0.54566 0.56713 0.60014 Eigenvalues --- 0.64769 0.68030 1.29691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.26695892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54818 0.45182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 -0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 -0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 -0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 -0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 0.00000 2.04710 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.497984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963159 7.935193 6.652516 2 9 0 -2.032125 10.792572 2.892828 3 9 0 2.331535 9.568309 -0.072462 4 8 0 1.107686 8.410893 4.417654 5 7 0 1.139592 11.153869 5.063907 6 7 0 2.169586 10.877930 5.888372 7 7 0 2.735982 12.511860 4.433114 8 7 0 -0.479089 7.355685 6.488460 9 7 0 3.707049 4.240146 12.055728 10 6 0 3.099826 11.716739 5.474174 11 6 0 1.497551 12.123472 4.200601 12 6 0 -0.086623 10.387390 5.130824 13 6 0 -0.046796 9.169963 4.171861 14 6 0 -1.327758 8.298844 4.358225 15 6 0 -1.293948 7.069431 3.440519 16 6 0 -1.458092 7.853053 5.791284 17 6 0 -2.195124 7.250820 8.028185 18 6 0 -0.874515 7.014109 7.766942 19 6 0 2.935988 4.712630 11.333150 20 6 0 0.108776 6.431313 8.698233 21 6 0 -0.140773 6.387436 10.075639 22 6 0 0.780818 5.822369 10.942782 23 6 0 1.975718 5.298437 10.436274 24 6 0 2.241145 5.346101 9.063887 25 6 0 1.310397 5.910232 8.204076 26 6 0 0.049445 9.668487 2.734892 27 6 0 1.164455 9.370397 1.952911 28 6 0 1.249243 9.868023 0.661423 29 6 0 0.262430 10.663477 0.101313 30 6 0 -0.854617 10.967652 0.872853 31 6 0 -0.938852 10.468364 2.161507 32 1 0 4.072600 11.761383 5.942241 33 1 0 0.829888 12.506544 3.440786 34 1 0 1.008738 8.009121 5.298373 35 1 0 -2.196729 8.914564 4.111024 36 1 0 -2.751921 7.043178 8.929639 37 1 0 -1.053413 6.814272 10.477929 38 1 0 0.587619 5.791374 12.009056 39 1 0 3.170250 4.940152 8.680024 40 1 0 1.505424 5.945577 7.138533 41 1 0 1.961434 8.760582 2.358349 42 1 0 0.373064 11.032135 -0.911279 43 1 0 -1.659547 11.585389 0.492324 44 1 0 -0.930277 11.037350 4.891353 45 1 0 -0.179720 10.045057 6.163223 46 1 0 -0.401026 6.477161 3.649886 47 1 0 -2.177304 6.448389 3.604674 48 1 0 -1.274189 7.375587 2.392156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813179 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668262 4.225624 4.795681 0.000000 5 N 5.451249 3.860558 5.506088 2.818257 0.000000 6 N 5.965626 5.160906 6.105151 3.062174 1.347877 7 N 7.638837 5.297478 5.397062 4.412427 2.188721 8 N 2.556041 5.210823 7.472683 2.814170 4.367571 9 N 9.345573 12.642434 13.318196 9.082510 10.162527 10 C 7.242124 5.818449 5.997599 4.001683 2.080302 11 C 6.591775 3.992516 5.048114 3.739298 1.346685 12 C 4.074712 2.992954 5.795909 2.416924 1.447609 13 C 4.022870 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721926 3.834925 5.632899 2.919274 5.023957 16 C 1.735999 4.167893 7.189360 2.963319 4.262913 17 C 1.717763 6.240390 9.564616 5.028942 5.927991 18 C 2.540231 6.274856 8.846408 4.134955 5.338599 19 C 8.191043 11.527657 12.410921 8.052572 9.166243 20 C 3.985398 7.570123 9.576350 4.820779 6.047598 21 C 4.698849 8.635694 10.918526 6.137249 7.033895 22 C 6.073530 9.870022 11.737648 7.027417 7.944481 23 C 6.757352 10.156372 11.348653 6.831152 7.990464 24 C 6.293082 9.273988 10.065191 5.680243 7.137466 25 C 4.977055 7.951041 9.106335 4.542179 6.114374 26 C 5.237162 2.370959 3.619282 2.352255 2.969696 27 C 6.417421 3.622727 2.345928 2.645530 3.586040 28 C 7.574520 4.074474 1.341556 4.031444 4.587732 29 C 7.795269 3.615827 2.347506 4.941598 5.063323 30 C 6.859028 2.344670 3.606016 4.790957 4.645049 31 C 5.539308 1.354691 4.061545 3.675828 3.635075 32 H 8.040282 6.892401 6.634571 4.726612 3.121391 33 H 6.752752 3.380692 4.819863 4.219692 2.135455 34 H 4.197038 4.772954 5.746888 0.973076 3.156190 35 H 2.829446 2.244551 6.199525 3.356615 4.129590 36 H 2.454710 7.142769 10.642163 6.093047 6.854600 37 H 4.420110 8.620818 11.417238 6.629214 7.276882 38 H 6.774696 10.722903 12.777697 8.047467 8.791821 39 H 7.120377 9.736897 9.936261 5.870946 7.470619 40 H 4.915589 7.350756 8.112033 3.693123 5.618203 41 H 6.585799 4.512556 2.588095 2.256526 3.704496 42 H 8.827935 4.507056 2.584959 5.983988 6.025383 43 H 7.278138 2.555346 4.507364 5.757015 5.377802 44 H 4.105811 2.295231 6.118575 3.357970 2.080315 45 H 3.526821 3.832188 6.739247 2.715679 2.044149 46 H 4.207869 4.675082 5.556794 2.570019 5.122944 47 H 3.481019 4.404512 6.601883 3.911972 5.939083 48 H 4.616974 3.535665 4.887087 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447672 6.414613 0.000000 9 N 9.190226 11.290194 7.630518 0.000000 10 C 1.319282 1.359562 5.732032 9.979229 0.000000 11 C 2.202630 1.318566 5.645635 11.346001 2.086793 12 C 2.430018 3.601009 3.344912 10.006740 3.469656 13 C 3.282668 4.356648 2.974073 10.027453 4.252448 14 C 4.607000 5.853980 2.479453 10.053550 5.703581 15 C 5.700238 6.844385 3.167946 10.355513 6.711071 16 C 4.724337 6.413997 1.300721 8.886790 5.983581 17 C 6.065099 8.057226 2.307928 7.753767 7.382676 18 C 5.265424 7.373965 1.381142 6.861435 6.570152 19 C 8.260987 10.415301 6.489955 1.157538 9.133016 20 C 5.649306 7.878229 2.466404 5.387165 6.875802 21 C 6.560145 8.810357 3.730928 4.830874 7.750899 22 C 7.282475 9.536652 4.876414 3.507835 8.368217 23 C 7.200815 9.415381 5.083658 2.596174 8.190278 24 C 6.378882 8.546170 4.250991 3.510431 7.362635 25 C 5.547857 7.735240 2.869658 4.834082 6.661077 26 C 3.987755 4.264529 4.440458 11.389598 4.582993 27 C 4.332527 4.299987 5.227954 11.612544 4.652985 28 C 5.402586 4.840032 6.576726 12.943879 5.477680 29 C 6.096990 5.319725 7.230973 14.001165 6.166670 30 C 5.857413 5.287006 6.687478 13.824791 6.113175 31 C 4.870283 4.779171 5.350016 12.580569 5.370579 32 H 2.098774 2.151100 6.358176 9.699348 1.080449 33 H 3.230766 2.148938 6.126424 12.281230 3.148186 34 H 3.150513 4.899664 2.014178 8.194383 4.260280 35 H 5.106710 6.113585 3.321535 10.946374 6.145231 36 H 6.940883 8.957806 3.350043 7.703747 8.247748 37 H 6.925682 9.130269 4.066797 5.637160 8.143779 38 H 8.114089 10.352550 5.836259 3.484154 9.172012 39 H 6.637157 8.692273 4.894429 3.489060 7.496970 40 H 5.131483 7.207610 2.519780 5.651058 6.214380 41 H 4.121596 4.356221 4.998770 10.840695 4.443328 42 H 7.034666 6.027894 8.306539 15.012990 6.976957 43 H 6.654328 5.975687 7.432194 14.712758 6.891132 44 H 3.260156 3.978143 4.038437 10.910319 4.128315 45 H 2.507680 4.192817 2.725457 9.139233 3.744961 46 H 5.566474 6.846302 2.972440 9.619703 6.560272 47 H 6.612985 7.848081 3.467469 10.531964 7.687564 48 H 6.029057 6.828490 4.172803 11.314961 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333024 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823532 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956349 2.519631 1.506444 2.483365 17 C 7.213112 4.762200 4.813488 3.913986 4.678857 18 C 6.667164 4.353035 4.272872 3.670875 4.347059 19 C 10.385708 8.933528 8.947004 8.926928 9.259616 20 C 7.386343 5.330585 5.292679 4.938317 5.478904 21 C 8.372711 6.360327 6.527319 6.144204 6.769029 22 C 9.256058 7.441151 7.598467 7.344073 7.883132 23 C 9.257071 7.635345 7.636894 7.540429 7.922608 24 C 8.374798 6.804563 6.617289 6.602955 6.862144 25 C 7.393727 5.607271 5.359718 5.239838 5.551381 26 C 3.205038 2.505160 1.524030 2.531367 3.009602 27 C 3.569662 3.563509 2.535950 3.625588 3.681192 28 C 4.204104 4.693594 3.806596 4.771750 4.692900 29 C 4.523414 5.049162 4.346903 5.122644 5.146822 30 C 4.235862 4.365413 3.842878 4.415226 4.688502 31 C 3.582366 3.090258 2.554042 3.111854 3.648933 32 H 3.129744 4.454817 5.178719 6.607734 7.554659 33 H 1.081590 2.861299 3.526445 4.816832 5.837198 34 H 4.286249 2.623748 1.931511 2.535158 3.104352 35 H 4.894162 2.767988 2.165905 1.093312 2.160812 36 H 8.138255 5.720014 5.871744 4.950027 5.679508 37 H 8.608128 6.503337 6.806545 6.303173 7.046141 38 H 10.094325 8.299882 8.557977 8.275946 8.865301 39 H 8.629209 7.271619 6.968804 7.084549 7.205228 40 H 6.840899 5.127885 4.648354 4.614639 4.772299 41 H 3.862398 3.811517 2.736678 3.877046 3.824735 42 H 5.346664 6.093769 5.429759 6.175059 6.117197 43 H 4.899808 5.042318 4.687669 5.084944 5.405496 44 H 2.747936 1.091580 2.187543 2.818090 4.240467 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982367 4.193079 2.765704 2.163124 1.091755 47 H 6.787213 4.713365 3.502533 2.171118 1.092226 48 H 5.787524 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861347 6.237160 5.763762 10.335506 6.785592 27 C 4.890112 7.258674 6.596397 10.621770 7.433172 28 C 6.140460 8.542986 7.946293 11.971171 8.814871 29 C 6.575291 8.973355 8.565769 12.989020 9.583416 30 C 5.852852 8.173774 7.947286 12.763691 9.096322 31 C 4.503859 6.807990 6.584597 11.500517 7.753973 32 H 6.773949 7.998795 7.095075 8.946435 7.191456 33 H 5.693389 7.603786 7.196350 11.290268 8.066547 34 H 2.520430 4.276872 3.260448 7.141406 3.854667 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773058 4.023580 2.683425 4.600162 2.149240 41 H 4.929687 7.190508 6.351823 9.893570 7.003711 42 H 7.640946 10.040317 9.644299 14.015376 10.657398 43 H 6.484589 8.710025 8.627452 13.633681 9.850300 44 H 3.350853 5.077141 4.945563 9.820735 6.065274 45 H 2.564655 3.917614 3.498757 8.054226 4.423646 46 H 2.756093 4.794459 4.178834 8.560477 5.074230 47 H 2.696593 4.495739 4.397928 9.428041 5.583082 48 H 3.437422 5.712138 5.401734 10.235150 6.524635 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093789 9.061961 7.971370 6.754736 27 C 8.751022 9.672304 9.444917 8.241371 7.146405 28 C 10.132823 11.058620 10.814647 9.593385 8.518185 29 C 10.859755 11.884549 11.769895 10.607428 9.452320 30 C 10.304331 11.425938 11.472132 10.405701 9.165785 31 C 8.940045 10.082328 10.183056 9.164759 7.896096 32 H 7.982281 8.432860 8.146344 7.365782 6.854315 33 H 9.077827 10.047913 10.109727 9.213189 8.150531 34 H 5.174313 6.057490 5.889048 4.773845 3.597144 35 H 6.796320 8.068481 8.396099 7.547153 6.170820 36 H 2.925988 4.245394 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343121 9.149833 8.788602 7.530017 6.536121 42 H 11.939416 12.954795 12.814475 11.632912 10.497723 43 H 11.007512 12.181127 12.313531 11.296716 10.024924 44 H 7.008698 8.169680 8.492707 7.736813 6.502468 45 H 5.355997 6.449644 6.740569 6.029479 4.845854 46 H 6.431647 7.416996 7.286519 6.129581 4.898063 47 H 6.784141 7.936638 8.077174 7.109201 5.797256 48 H 7.829240 8.930216 8.921002 7.809506 6.527309 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554555 5.485332 6.280381 7.059691 7.113802 33 H 3.026871 3.487280 3.855192 3.856292 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062288 36 H 7.287990 8.332388 9.610019 10.006609 9.160407 37 H 8.325711 9.172167 10.535246 11.145491 10.466497 38 H 10.066367 10.689630 12.075826 12.870022 12.364826 39 H 8.212257 8.300864 9.605839 10.714763 10.652804 40 H 5.947435 6.223851 7.576553 8.563065 8.369574 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019816 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350328 3.701523 4.811678 5.527910 5.299261 47 H 4.010482 4.736435 5.665497 5.999401 5.443904 48 H 2.669619 3.181068 3.946567 4.291781 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409408 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886849 4.869233 0.000000 35 H 2.792341 7.124762 4.744676 3.536191 0.000000 36 H 7.799149 8.818169 8.532598 5.316173 5.198978 37 H 9.084514 8.445258 9.245007 5.701573 6.801167 38 H 11.008114 9.197409 10.888868 7.080184 8.937887 39 H 9.483508 7.405328 9.496167 5.052353 8.091736 40 H 7.155479 6.468779 7.561479 2.809110 5.629088 41 H 3.371488 5.128949 4.060086 3.180576 4.515075 42 H 3.388359 7.822347 4.617688 6.935595 6.025900 43 H 2.133850 7.911389 3.967271 6.558013 4.529554 44 H 2.788526 5.163078 2.713090 3.618787 2.592110 45 H 4.095022 4.590952 3.806559 2.511062 3.091579 46 H 4.293511 7.293232 6.157299 2.655530 3.062373 47 H 4.447100 8.529563 6.765450 3.931331 2.517695 48 H 3.119443 7.773447 5.643890 3.749562 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267227 8.877218 10.190177 7.484684 5.566180 42 H 11.068920 12.228625 13.944414 11.701693 9.589306 43 H 9.644337 11.083468 13.086461 11.598472 9.273435 44 H 5.964859 7.004240 8.971397 8.267054 6.075246 45 H 4.824992 5.460585 7.270240 6.604289 4.538356 46 H 5.807140 6.867417 8.445321 6.357570 4.010958 47 H 5.388805 6.974141 8.871872 7.525310 5.128690 48 H 6.710654 8.108239 9.922743 8.075993 5.683245 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530340 6.492398 6.135802 4.755699 4.369865 47 H 4.901910 6.921629 6.028563 4.926376 4.844847 48 H 3.519746 5.195813 4.634684 4.446659 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924375722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3084 758. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 -0.000004269 -0.000002115 2 9 -0.000001165 -0.000001814 -0.000000534 3 9 0.000001976 0.000004319 0.000001503 4 8 0.000000726 0.000001259 0.000000362 5 7 -0.000002802 0.000001114 0.000001430 6 7 -0.000002955 0.000001894 0.000001827 7 7 -0.000004041 0.000003197 0.000002877 8 7 0.000000767 -0.000001269 -0.000000843 9 7 0.000001212 0.000001541 0.000000394 10 6 -0.000003712 0.000003215 0.000002735 11 6 -0.000003550 0.000001798 0.000001980 12 6 -0.000001997 -0.000000366 0.000000452 13 6 -0.000000021 0.000000040 0.000000025 14 6 0.000000913 -0.000001521 -0.000001038 15 6 0.000002850 -0.000001153 -0.000001451 16 6 0.000000579 -0.000002224 -0.000001285 17 6 -0.000000005 -0.000003934 -0.000001927 18 6 0.000000438 -0.000002225 -0.000001236 19 6 0.000001010 0.000000908 0.000000044 20 6 0.000000573 -0.000001446 -0.000000873 21 6 -0.000000170 -0.000002228 -0.000001046 22 6 0.000000057 -0.000001506 -0.000000731 23 6 0.000000909 0.000000103 -0.000000204 24 6 0.000001632 0.000000912 -0.000000017 25 6 0.000001472 0.000000126 -0.000000396 26 6 0.000000240 0.000000667 0.000000261 27 6 0.000001034 0.000002227 0.000000773 28 6 0.000001148 0.000002815 0.000001044 29 6 0.000000596 0.000001861 0.000000725 30 6 -0.000000202 0.000000291 0.000000211 31 6 -0.000000369 -0.000000273 -0.000000026 32 1 -0.000004037 0.000004162 0.000003309 33 1 -0.000003476 0.000001321 0.000001744 34 1 0.000000696 0.000000840 0.000000198 35 1 0.000000316 -0.000002455 -0.000001309 36 1 -0.000000262 -0.000004864 -0.000002308 37 1 -0.000000894 -0.000003437 -0.000001423 38 1 -0.000000581 -0.000002081 -0.000000857 39 1 0.000002316 0.000002141 0.000000322 40 1 0.000002034 0.000000760 -0.000000269 41 1 0.000001496 0.000003009 0.000001014 42 1 0.000000734 0.000002361 0.000000937 43 1 -0.000000710 -0.000000507 -0.000000027 44 1 -0.000002584 -0.000001273 0.000000185 45 1 -0.000002178 -0.000000832 0.000000265 46 1 0.000003420 -0.000000198 -0.000001166 47 1 0.000003473 -0.000002248 -0.000002195 48 1 0.000003093 -0.000000757 -0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004864 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000036 Search for a local minimum. Step number 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 70 DE= -1.05D-11 DEPred=-3.50D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00289 0.00362 0.00388 0.00685 Eigenvalues --- 0.00996 0.01094 0.01278 0.01321 0.01642 Eigenvalues --- 0.01697 0.01817 0.01930 0.02100 0.02103 Eigenvalues --- 0.02152 0.02161 0.02192 0.02200 0.02203 Eigenvalues --- 0.02209 0.02220 0.02226 0.02231 0.02240 Eigenvalues --- 0.02253 0.02266 0.02275 0.02295 0.02450 Eigenvalues --- 0.02487 0.02670 0.03023 0.03593 0.04568 Eigenvalues --- 0.04923 0.05011 0.05406 0.05568 0.05673 Eigenvalues --- 0.05745 0.05939 0.06548 0.06942 0.07152 Eigenvalues --- 0.08011 0.08269 0.08584 0.09569 0.12706 Eigenvalues --- 0.15147 0.15448 0.15937 0.15953 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16023 0.16048 0.16168 0.16902 0.17314 Eigenvalues --- 0.18908 0.19901 0.21549 0.22000 0.22063 Eigenvalues --- 0.22778 0.22971 0.23455 0.23717 0.24200 Eigenvalues --- 0.24632 0.24831 0.24911 0.24976 0.24996 Eigenvalues --- 0.25284 0.25594 0.25974 0.26738 0.27565 Eigenvalues --- 0.29006 0.29259 0.29630 0.30638 0.31800 Eigenvalues --- 0.33160 0.33329 0.33909 0.34525 0.34579 Eigenvalues --- 0.34674 0.34727 0.34998 0.35387 0.35490 Eigenvalues --- 0.35513 0.35545 0.35569 0.35598 0.35682 Eigenvalues --- 0.35724 0.35916 0.36190 0.36304 0.37403 Eigenvalues --- 0.38601 0.38974 0.40407 0.42529 0.42631 Eigenvalues --- 0.43208 0.43729 0.45810 0.45990 0.46650 Eigenvalues --- 0.46932 0.47125 0.47410 0.47652 0.47992 Eigenvalues --- 0.48094 0.49344 0.49970 0.50926 0.52506 Eigenvalues --- 0.53102 0.54026 0.54530 0.56884 0.59971 Eigenvalues --- 0.64746 0.67631 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.40825017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67337 0.32663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 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-0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 -0.00000 -0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 -0.00000 -0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 -0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.105779D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963161 7.935183 6.652510 2 9 0 -2.032121 10.792575 2.892835 3 9 0 2.331534 9.568315 -0.072463 4 8 0 1.107687 8.410885 4.417649 5 7 0 1.139595 11.153864 5.063906 6 7 0 2.169600 10.877917 5.888355 7 7 0 2.735972 12.511870 4.433113 8 7 0 -0.479089 7.355682 6.488458 9 7 0 3.707047 4.240158 12.055737 10 6 0 3.099831 11.716735 5.474158 11 6 0 1.497540 12.123481 4.200610 12 6 0 -0.086618 10.387381 5.130827 13 6 0 -0.046794 9.169958 4.171860 14 6 0 -1.327757 8.298841 4.358223 15 6 0 -1.293949 7.069429 3.440515 16 6 0 -1.458092 7.853047 5.791281 17 6 0 -2.195127 7.250811 8.028181 18 6 0 -0.874517 7.014104 7.766940 19 6 0 2.935986 4.712639 11.333157 20 6 0 0.108775 6.431312 8.698233 21 6 0 -0.140773 6.387445 10.075640 22 6 0 0.780819 5.822381 10.942785 23 6 0 1.975716 5.298442 10.436278 24 6 0 2.241141 5.346096 9.063890 25 6 0 1.310392 5.910223 8.204078 26 6 0 0.049447 9.668487 2.734893 27 6 0 1.164456 9.370399 1.952910 28 6 0 1.249244 9.868029 0.661424 29 6 0 0.262431 10.663485 0.101317 30 6 0 -0.854615 10.967660 0.872859 31 6 0 -0.938850 10.468368 2.161512 32 1 0 4.072611 11.761376 5.942214 33 1 0 0.829867 12.506561 3.440808 34 1 0 1.008741 8.009113 5.298368 35 1 0 -2.196728 8.914562 4.111022 36 1 0 -2.751925 7.043167 8.929634 37 1 0 -1.053410 6.814288 10.477928 38 1 0 0.587622 5.791396 12.009060 39 1 0 3.170244 4.940141 8.680029 40 1 0 1.505418 5.945561 7.138533 41 1 0 1.961434 8.760580 2.358345 42 1 0 0.373064 11.032147 -0.911274 43 1 0 -1.659544 11.585399 0.492333 44 1 0 -0.930275 11.037341 4.891362 45 1 0 -0.179709 10.045045 6.163226 46 1 0 -0.401028 6.477157 3.649882 47 1 0 -2.177306 6.448388 3.604667 48 1 0 -1.274188 7.375586 2.392152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813178 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668265 4.225625 4.795681 0.000000 5 N 5.451255 3.860552 5.506084 2.818262 0.000000 6 N 5.965639 5.160900 6.105131 3.062169 1.347877 7 N 7.638842 5.297466 5.397064 4.412440 2.188721 8 N 2.556041 5.210820 7.472686 2.814171 4.367570 9 N 9.345573 12.642428 13.318203 9.082511 10.162521 10 C 7.242135 5.818440 5.997582 4.001687 2.080302 11 C 6.591776 3.992505 5.048125 3.739313 1.346685 12 C 4.074714 2.992954 5.795909 2.416925 1.447609 13 C 4.022871 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838876 15 C 3.721923 3.834927 5.632901 2.919272 5.023957 16 C 1.735999 4.167892 7.189361 2.963321 4.262915 17 C 1.717763 6.240388 9.564618 5.028945 5.927995 18 C 2.540230 6.274853 8.846411 4.134957 5.338600 19 C 8.191042 11.527651 12.410927 8.052573 9.166237 20 C 3.985398 7.570119 9.576354 4.820781 6.047596 21 C 4.698849 8.635685 10.918527 6.137248 7.033887 22 C 6.073530 9.870013 11.737650 7.027417 7.944473 23 C 6.757352 10.156367 11.348659 6.831154 7.990460 24 C 6.293082 9.273987 10.065200 5.680247 7.137468 25 C 4.977055 7.951041 9.106343 4.542184 6.114378 26 C 5.237163 2.370959 3.619282 2.352255 2.969692 27 C 6.417422 3.622727 2.345928 2.645530 3.586036 28 C 7.574520 4.074474 1.341556 4.031443 4.587727 29 C 7.795268 3.615827 2.347506 4.941598 5.063316 30 C 6.859027 2.344670 3.606016 4.790957 4.645042 31 C 5.539308 1.354691 4.061545 3.675827 3.635069 32 H 8.040296 6.892391 6.634546 4.726612 3.121391 33 H 6.752746 3.380680 4.819893 4.219711 2.135455 34 H 4.197043 4.772954 5.746888 0.973076 3.156193 35 H 2.829446 2.244551 6.199524 3.356615 4.129589 36 H 2.454710 7.142767 10.642165 6.093050 6.854605 37 H 4.420110 8.620805 11.417235 6.629211 7.276869 38 H 6.774696 10.722892 12.777697 8.047466 8.791809 39 H 7.120376 9.736899 9.936274 5.870952 7.470625 40 H 4.915588 7.350761 8.112046 3.693132 5.618214 41 H 6.585801 4.512556 2.588095 2.256525 3.704495 42 H 8.827934 4.507056 2.584959 5.983988 6.025376 43 H 7.278137 2.555346 4.507364 5.757014 5.377795 44 H 4.105807 2.295232 6.118578 3.357970 2.080315 45 H 3.526829 3.832191 6.739246 2.715678 2.044150 46 H 4.207866 4.675085 5.556798 2.570018 5.122946 47 H 3.481016 4.404514 6.601884 3.911971 5.939083 48 H 4.616972 3.535669 4.887087 3.293601 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447675 6.414618 0.000000 9 N 9.190223 11.290200 7.630518 0.000000 10 C 1.319282 1.359562 5.732038 9.979234 0.000000 11 C 2.202630 1.318566 5.645637 11.346000 2.086793 12 C 2.430019 3.601009 3.344906 10.006729 3.469656 13 C 3.282663 4.356651 2.974072 10.027450 4.252447 14 C 4.606999 5.853983 2.479453 10.053550 5.703582 15 C 5.700234 6.844390 3.167949 10.355519 6.711070 16 C 4.724342 6.414002 1.300721 8.886790 5.983587 17 C 6.065113 8.057232 2.307928 7.753767 7.382689 18 C 5.265432 7.373971 1.381142 6.861435 6.570162 19 C 8.260985 10.415307 6.489955 1.157538 9.133021 20 C 5.649311 7.878236 2.466404 5.387165 6.875811 21 C 6.560146 8.810355 3.730927 4.830874 7.750902 22 C 7.282473 9.536651 4.876413 3.507834 8.368220 23 C 7.200815 9.415387 5.083659 2.596174 8.190284 24 C 6.378886 8.546185 4.250993 3.510431 7.362647 25 C 5.547863 7.735256 2.869659 4.834082 6.661091 26 C 3.987742 4.264527 4.440458 11.389597 4.582984 27 C 4.332510 4.299989 5.227955 11.612547 4.652973 28 C 5.402567 4.840030 6.576728 12.943882 5.477663 29 C 6.096973 5.319716 7.230974 14.001167 6.166652 30 C 5.857399 5.286994 6.687478 13.824789 6.113159 31 C 4.870272 4.779162 5.350015 12.580566 5.370567 32 H 2.098774 2.151100 6.358183 9.699357 1.080449 33 H 3.230766 2.148938 6.126425 12.281229 3.148186 34 H 3.150510 4.899675 2.014181 8.194383 4.260285 35 H 5.106710 6.113582 3.321534 10.946373 6.145230 36 H 6.940900 8.957813 3.350043 7.703745 8.247763 37 H 6.925681 9.130260 4.066795 5.637160 8.143778 38 H 8.114085 10.352543 5.836258 3.484154 9.172011 39 H 6.637162 8.692294 4.894430 3.489060 7.496986 40 H 5.131493 7.207634 2.519783 5.651058 6.214399 41 H 4.121579 4.356230 4.998772 10.840701 4.443320 42 H 7.034648 6.027884 8.306539 15.012992 6.976938 43 H 6.654316 5.975671 7.432193 14.712755 6.891116 44 H 3.260158 3.978139 4.038427 10.910303 4.128314 45 H 2.507685 4.192817 2.725450 9.139216 3.744963 46 H 5.566469 6.846311 2.972443 9.619711 6.560273 47 H 6.612983 7.848085 3.467474 10.531974 7.687565 48 H 6.029048 6.828492 4.172805 11.314967 6.890310 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823538 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956348 2.519631 1.506445 2.483366 17 C 7.213113 4.762200 4.813488 3.913986 4.678857 18 C 6.667165 4.353030 4.272871 3.670875 4.347061 19 C 10.385708 8.933517 8.947001 8.926928 9.259622 20 C 7.386344 5.330577 5.292678 4.938317 5.478908 21 C 8.372703 6.360314 6.527314 6.144202 6.769033 22 C 9.256051 7.441137 7.598463 7.344073 7.883137 23 C 9.257071 7.635334 7.636892 7.540430 7.922614 24 C 8.374807 6.804558 6.617290 6.602957 6.862149 25 C 7.393737 5.607268 5.359720 5.239840 5.551386 26 C 3.205042 2.505160 1.524030 2.531367 3.009604 27 C 3.569672 3.563509 2.535950 3.625588 3.681193 28 C 4.204111 4.693593 3.806596 4.771751 4.692902 29 C 4.523415 5.049162 4.346903 5.122645 5.146824 30 C 4.235857 4.365414 3.842879 4.415226 4.688504 31 C 3.582362 3.090258 2.554043 3.111855 3.648936 32 H 3.129744 4.454817 5.178716 6.607734 7.554656 33 H 1.081590 2.861298 3.526455 4.816835 5.837208 34 H 4.286260 2.623746 1.931511 2.535160 3.104353 35 H 4.894160 2.767989 2.165905 1.093312 2.160812 36 H 8.138256 5.720014 5.871744 4.950027 5.679508 37 H 8.608112 6.503320 6.806537 6.303170 7.046144 38 H 10.094312 8.299866 8.557971 8.275945 8.865306 39 H 8.629224 7.271617 6.968807 7.084552 7.205234 40 H 6.840918 5.127888 4.648360 4.614643 4.772303 41 H 3.862413 3.811516 2.736678 3.877047 3.824735 42 H 5.346664 6.093769 5.429759 6.175059 6.117200 43 H 4.899798 5.042318 4.687669 5.084944 5.405499 44 H 2.747930 1.091580 2.187542 2.818087 4.240465 45 H 3.314351 1.091654 2.179216 2.761391 4.184373 46 H 5.982377 4.193079 2.765704 2.163124 1.091755 47 H 6.787217 4.713365 3.502532 2.171118 1.092226 48 H 5.787529 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937723 3.764526 2.456348 2.420410 25 C 4.154595 3.757231 2.486659 3.723963 1.399860 26 C 3.861348 6.237160 5.763762 10.335506 6.785591 27 C 4.890113 7.258675 6.596398 10.621773 7.433174 28 C 6.140460 8.542987 7.946294 11.971175 8.814873 29 C 6.575291 8.973355 8.565769 12.989022 9.583416 30 C 5.852852 8.173773 7.947285 12.763690 9.096321 31 C 4.503859 6.807989 6.584596 11.500515 7.753971 32 H 6.773957 7.998813 7.095089 8.946445 7.191469 33 H 5.693388 7.603781 7.196347 11.290267 8.066544 34 H 2.520434 4.276876 3.260452 7.141407 3.854670 35 H 2.120298 4.255843 4.327321 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817411 2.737760 2.724222 4.589512 2.159782 38 H 6.862662 5.071586 4.650640 2.671212 3.405930 39 H 6.184770 5.878036 4.636286 2.673148 3.405366 40 H 3.773060 4.023578 2.683425 4.600162 2.149240 41 H 4.929688 7.190511 6.351826 9.893575 7.003715 42 H 7.640946 10.040317 9.644300 14.015379 10.657400 43 H 6.484588 8.710023 8.627450 13.633678 9.850297 44 H 3.350846 5.077134 4.945552 9.820720 6.065261 45 H 2.564656 3.917615 3.498751 8.054210 4.423636 46 H 2.756093 4.794459 4.178836 8.560484 5.074234 47 H 2.696593 4.495739 4.397932 9.428050 5.583088 48 H 3.437422 5.712138 5.401736 10.235156 6.524638 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042884 9.093785 9.061961 7.971374 6.754740 27 C 8.751021 9.672303 9.444919 8.241377 7.146412 28 C 10.132821 11.058620 10.814650 9.593392 8.518192 29 C 10.859752 11.884546 11.769896 10.607433 9.452325 30 C 10.304325 11.425933 11.472131 10.405704 9.165789 31 C 8.940039 10.082322 10.183054 9.164761 7.896099 32 H 7.982290 8.432869 8.146355 7.365797 6.854332 33 H 9.077814 10.047901 10.109725 9.213197 8.150540 34 H 5.174313 6.057490 5.889049 4.773848 3.597149 35 H 6.796318 8.068479 8.396098 7.547154 6.170822 36 H 2.925990 4.245394 5.259717 5.275299 4.279300 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149835 8.788607 7.530025 6.536129 42 H 11.939412 12.954792 12.814476 11.632919 10.497730 43 H 11.007505 12.181120 12.313528 11.296718 10.024926 44 H 7.008679 8.169661 8.492693 7.736804 6.502462 45 H 5.355982 6.449627 6.740554 6.029469 4.845847 46 H 6.431652 7.417003 7.286525 6.129588 4.898068 47 H 6.784149 7.936647 8.077183 7.109208 5.797261 48 H 7.829243 8.930220 8.921007 7.809511 6.527314 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554543 5.485315 6.280359 7.059668 7.113783 33 H 3.026885 3.487306 3.855218 3.856308 3.435121 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739970 4.020297 4.968254 5.018359 4.062287 36 H 7.287990 8.332389 9.610020 10.006609 9.160406 37 H 8.325704 9.172162 10.535241 11.145484 10.466488 38 H 10.066362 10.689628 12.075824 12.870017 12.364818 39 H 8.212263 8.300873 9.605849 10.714772 10.652811 40 H 5.947443 6.223862 7.576564 8.563074 8.369582 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899997 4.950439 4.019819 45 H 3.456556 4.470871 5.687097 6.109394 5.412458 46 H 3.350331 3.701527 4.811683 5.527915 5.299266 47 H 4.010483 4.736436 5.665498 5.999402 5.443905 48 H 2.669620 3.181068 3.946567 4.291783 3.922663 31 32 33 34 35 31 C 0.000000 32 H 6.409393 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436318 4.886852 4.869247 0.000000 35 H 2.792340 7.124761 4.744672 3.536192 0.000000 36 H 7.799149 8.818190 8.532591 5.316178 5.198978 37 H 9.084504 8.445264 9.244986 5.701571 6.801163 38 H 11.008106 9.197415 10.888850 7.080183 8.937884 39 H 9.483513 7.405346 9.496184 5.052357 8.091738 40 H 7.155486 6.468800 7.561499 2.809118 5.629092 41 H 3.371487 5.128934 4.060116 3.180576 4.515074 42 H 3.388359 7.822322 4.617703 6.935595 6.025899 43 H 2.133850 7.911369 3.967267 6.558013 4.529553 44 H 2.788528 5.163079 2.713081 3.618784 2.592108 45 H 4.095023 4.590955 3.806555 2.511058 3.091584 46 H 4.293514 7.293230 6.157315 2.655531 3.062373 47 H 4.447101 8.529562 6.765456 3.931333 2.517694 48 H 3.119446 7.773439 5.643901 3.749561 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309665 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289444 4.958238 4.298490 0.000000 40 H 4.747393 4.295794 4.958643 2.481678 0.000000 41 H 8.267230 8.877216 10.190177 7.484695 5.566191 42 H 11.068920 12.228618 13.944409 11.701703 9.589316 43 H 9.644336 11.083456 13.086452 11.598477 9.273443 44 H 5.964853 7.004217 8.971375 8.267049 6.075245 45 H 4.824995 5.460568 7.270220 6.604281 4.538354 46 H 5.807139 6.867421 8.445327 6.357576 4.010962 47 H 5.388804 6.974148 8.871882 7.525317 5.128694 48 H 6.710654 8.108241 9.922747 8.075999 5.683249 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947210 4.492622 0.000000 45 H 4.550985 7.164390 6.059837 1.779223 0.000000 46 H 3.530342 6.492403 6.135806 4.755697 4.369864 47 H 4.901910 6.921630 6.028564 4.926374 4.844849 48 H 3.519744 5.195816 4.634688 4.446659 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924077434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000015 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1631 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1612 1395. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000004279 -0.000002114 2 9 -0.000001171 -0.000001815 -0.000000529 3 9 0.000001944 0.000004339 0.000001530 4 8 0.000000711 0.000001295 0.000000443 5 7 -0.000002881 0.000001081 0.000001410 6 7 -0.000003036 0.000002181 0.000001995 7 7 -0.000004016 0.000003064 0.000002755 8 7 0.000000711 -0.000001324 -0.000000930 9 7 0.000001163 0.000001540 0.000000324 10 6 -0.000003670 0.000003185 0.000002814 11 6 -0.000003471 0.000001748 0.000001942 12 6 -0.000001946 -0.000000402 0.000000419 13 6 -0.000000028 0.000000072 -0.000000037 14 6 0.000000904 -0.000001565 -0.000001019 15 6 0.000002875 -0.000001153 -0.000001455 16 6 0.000000632 -0.000002196 -0.000001257 17 6 0.000000035 -0.000003840 -0.000001895 18 6 0.000000460 -0.000002280 -0.000001227 19 6 0.000001244 0.000000789 0.000000298 20 6 0.000000609 -0.000001447 -0.000000906 21 6 -0.000000148 -0.000002253 -0.000001120 22 6 -0.000000099 -0.000001449 -0.000000738 23 6 0.000000840 0.000000133 -0.000000303 24 6 0.000001630 0.000000946 -0.000000128 25 6 0.000001385 0.000000203 -0.000000363 26 6 0.000000233 0.000000622 0.000000244 27 6 0.000001005 0.000002247 0.000000800 28 6 0.000001191 0.000002794 0.000001023 29 6 0.000000611 0.000001861 0.000000717 30 6 -0.000000240 0.000000276 0.000000220 31 6 -0.000000362 -0.000000305 0.000000009 32 1 -0.000004032 0.000004198 0.000003335 33 1 -0.000003458 0.000001285 0.000001701 34 1 0.000000685 0.000000843 0.000000203 35 1 0.000000316 -0.000002438 -0.000001315 36 1 -0.000000275 -0.000004845 -0.000002309 37 1 -0.000000902 -0.000003457 -0.000001413 38 1 -0.000000572 -0.000002117 -0.000000828 39 1 0.000002347 0.000002135 0.000000338 40 1 0.000002047 0.000000768 -0.000000259 41 1 0.000001506 0.000003037 0.000001013 42 1 0.000000731 0.000002356 0.000000929 43 1 -0.000000718 -0.000000518 -0.000000041 44 1 -0.000002607 -0.000001243 0.000000168 45 1 -0.000002152 -0.000000864 0.000000251 46 1 0.000003399 -0.000000190 -0.000001174 47 1 0.000003463 -0.000002261 -0.000002190 48 1 0.000003096 -0.000000755 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004845 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000066 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 71 DE= -1.86D-11 DEPred=-6.11D-12 R= 3.05D+00 Trust test= 3.05D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00209 0.00292 0.00401 0.00691 Eigenvalues --- 0.01013 0.01108 0.01278 0.01323 0.01638 Eigenvalues --- 0.01681 0.01818 0.01929 0.02100 0.02106 Eigenvalues --- 0.02153 0.02161 0.02191 0.02200 0.02203 Eigenvalues --- 0.02209 0.02220 0.02226 0.02231 0.02238 Eigenvalues --- 0.02255 0.02268 0.02276 0.02298 0.02446 Eigenvalues --- 0.02486 0.02650 0.03029 0.03590 0.04551 Eigenvalues --- 0.04946 0.05089 0.05439 0.05566 0.05672 Eigenvalues --- 0.05782 0.05949 0.06548 0.06890 0.07415 Eigenvalues --- 0.08000 0.08271 0.08551 0.09600 0.12808 Eigenvalues --- 0.15300 0.15549 0.15933 0.15965 0.15994 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16022 0.16051 0.16156 0.16855 0.17530 Eigenvalues --- 0.18892 0.20125 0.21667 0.22031 0.22163 Eigenvalues --- 0.22870 0.22971 0.23454 0.23711 0.24243 Eigenvalues --- 0.24630 0.24841 0.24926 0.24966 0.24981 Eigenvalues --- 0.25257 0.25712 0.25991 0.26882 0.27572 Eigenvalues --- 0.28970 0.29284 0.29686 0.30659 0.31949 Eigenvalues --- 0.33212 0.33514 0.34091 0.34541 0.34592 Eigenvalues --- 0.34668 0.34725 0.35004 0.35388 0.35491 Eigenvalues --- 0.35515 0.35546 0.35572 0.35607 0.35670 Eigenvalues --- 0.35733 0.35926 0.36251 0.36284 0.37634 Eigenvalues --- 0.38578 0.39217 0.40451 0.42520 0.42783 Eigenvalues --- 0.43235 0.43783 0.45811 0.46075 0.46666 Eigenvalues --- 0.46935 0.47144 0.47400 0.47655 0.47962 Eigenvalues --- 0.48104 0.49357 0.50141 0.50859 0.52665 Eigenvalues --- 0.53325 0.54080 0.54549 0.56849 0.60138 Eigenvalues --- 0.64786 0.68657 1.29847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.00931197D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24781 0.75219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 -0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 0.00000 -0.00000 1.91389 A4 2.10670 0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 -0.00000 0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 -0.00000 0.00000 0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 -0.00000 0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 -0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 0.00000 0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09702 A53 2.08040 -0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 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 0.000033 0.000004 NO Predicted change in Energy=-2.081997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963178 7.935137 6.652497 2 9 0 -2.032117 10.792592 2.892844 3 9 0 2.331518 9.568300 -0.072471 4 8 0 1.107678 8.410876 4.417644 5 7 0 1.139612 11.153848 5.063910 6 7 0 2.169607 10.877895 5.888370 7 7 0 2.736013 12.511826 4.433117 8 7 0 -0.479091 7.355696 6.488461 9 7 0 3.707067 4.240214 12.055747 10 6 0 3.099853 11.716696 5.474172 11 6 0 1.497577 12.123452 4.200608 12 6 0 -0.086610 10.387381 5.130828 13 6 0 -0.046798 9.169958 4.171859 14 6 0 -1.327767 8.298850 4.358225 15 6 0 -1.293976 7.069444 3.440507 16 6 0 -1.458100 7.853046 5.791280 17 6 0 -2.195141 7.250767 8.028166 18 6 0 -0.874523 7.014094 7.766935 19 6 0 2.936002 4.712683 11.333164 20 6 0 0.108773 6.431315 8.698231 21 6 0 -0.140792 6.387415 10.075634 22 6 0 0.780805 5.822364 10.942782 23 6 0 1.975726 5.298472 10.436283 24 6 0 2.241169 5.346160 9.063900 25 6 0 1.310415 5.910274 8.204084 26 6 0 0.049442 9.668488 2.734893 27 6 0 1.164445 9.370391 1.952906 28 6 0 1.249232 9.868023 0.661420 29 6 0 0.262425 10.663489 0.101318 30 6 0 -0.854616 10.967672 0.872864 31 6 0 -0.938850 10.468378 2.161516 32 1 0 4.072630 11.761328 5.942235 33 1 0 0.829915 12.506533 3.440797 34 1 0 1.008734 8.009110 5.298366 35 1 0 -2.196734 8.914581 4.111034 36 1 0 -2.751943 7.043101 8.929611 37 1 0 -1.053449 6.814220 10.477917 38 1 0 0.587593 5.791352 12.009053 39 1 0 3.170290 4.940241 8.680044 40 1 0 1.505455 5.945636 7.138543 41 1 0 1.961419 8.760565 2.358336 42 1 0 0.373057 11.032151 -0.911273 43 1 0 -1.659541 11.585419 0.492342 44 1 0 -0.930259 11.037350 4.891364 45 1 0 -0.179706 10.045043 6.163226 46 1 0 -0.401057 6.477166 3.649861 47 1 0 -2.177336 6.448407 3.604665 48 1 0 -1.274225 7.375609 2.392147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813202 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668272 4.225624 4.795681 0.000000 5 N 5.451293 3.860557 5.506089 2.818257 0.000000 6 N 5.965668 5.160905 6.105152 3.062173 1.347877 7 N 7.638881 5.297478 5.397063 4.412426 2.188721 8 N 2.556041 5.210816 7.472682 2.814165 4.367552 9 N 9.345573 12.642416 13.318195 9.082503 10.162477 10 C 7.242167 5.818449 5.997599 4.001682 2.080302 11 C 6.591819 3.992515 5.048115 3.739297 1.346685 12 C 4.074754 2.992953 5.795909 2.416925 1.447609 13 C 4.022886 2.865365 4.881537 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438744 3.838876 15 C 3.721899 3.834920 5.632895 2.919277 5.023957 16 C 1.735999 4.167896 7.189359 2.963320 4.262918 17 C 1.717763 6.240404 9.564619 5.028950 5.928021 18 C 2.540231 6.274857 8.846409 4.134957 5.338600 19 C 8.191043 11.527641 12.410920 8.052566 9.166197 20 C 3.985398 7.570117 9.576351 4.820778 6.047581 21 C 4.698849 8.635692 10.918534 6.137257 7.033896 22 C 6.073530 9.870015 11.737655 7.027422 7.944469 23 C 6.757352 10.156359 11.348653 6.831147 7.990425 24 C 6.293083 9.273971 10.065183 5.680227 7.137407 25 C 4.977057 7.951027 9.106326 4.542162 6.114322 26 C 5.237175 2.370959 3.619282 2.352255 2.969695 27 C 6.417428 3.622727 2.345928 2.645530 3.586040 28 C 7.574526 4.074474 1.341556 4.031443 4.587732 29 C 7.795278 3.615827 2.347507 4.941598 5.063322 30 C 6.859041 2.344670 3.606016 4.790957 4.645048 31 C 5.539325 1.354691 4.061545 3.675827 3.635075 32 H 8.040324 6.892400 6.634572 4.726610 3.121391 33 H 6.752794 3.380692 4.819863 4.219691 2.135454 34 H 4.197050 4.772953 5.746888 0.973076 3.156180 35 H 2.829448 2.244552 6.199527 3.356616 4.129588 36 H 2.454710 7.142786 10.642166 6.093056 6.854640 37 H 4.420109 8.620822 11.417252 6.629229 7.276906 38 H 6.774695 10.722899 12.777709 8.047477 8.791820 39 H 7.120378 9.736875 9.936246 5.870922 7.470541 40 H 4.915591 7.350739 8.112016 3.693092 5.618133 41 H 6.585803 4.512556 2.588095 2.256525 3.704497 42 H 8.827943 4.507056 2.584959 5.983988 6.025382 43 H 7.278154 2.555346 4.507364 5.757015 5.377801 44 H 4.105859 2.295230 6.118575 3.357970 2.080315 45 H 3.526869 3.832187 6.739247 2.715680 2.044149 46 H 4.207846 4.675076 5.556783 2.570021 5.122943 47 H 3.480976 4.404511 6.601880 3.911973 5.939083 48 H 4.616949 3.535657 4.887087 3.293612 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447651 6.414594 0.000000 9 N 9.190165 11.290129 7.630519 0.000000 10 C 1.319282 1.359562 5.732011 9.979160 0.000000 11 C 2.202630 1.318566 5.645617 11.345946 2.086793 12 C 2.430018 3.601010 3.344895 10.006705 3.469656 13 C 3.282668 4.356647 2.974066 10.027440 4.252447 14 C 4.606999 5.853980 2.479455 10.053553 5.703580 15 C 5.700239 6.844385 3.167964 10.355546 6.711071 16 C 4.724340 6.414002 1.300721 8.886791 5.983584 17 C 6.065131 8.057258 2.307928 7.753767 7.382708 18 C 5.265424 7.373965 1.381142 6.861435 6.570152 19 C 8.260931 10.415243 6.489956 1.157538 9.132953 20 C 5.649285 7.878210 2.466404 5.387166 6.875781 21 C 6.560147 8.810359 3.730928 4.830873 7.750901 22 C 7.282461 9.536639 4.876415 3.507834 8.368203 23 C 7.200768 9.415334 5.083659 2.596174 8.190226 24 C 6.378809 8.546098 4.250992 3.510431 7.362555 25 C 5.547793 7.735181 2.869658 4.834082 6.661010 26 C 3.987754 4.264529 4.440454 11.389588 4.582992 27 C 4.332527 4.299987 5.227951 11.612538 4.652985 28 C 5.402586 4.840032 6.576724 12.943874 5.477680 29 C 6.096990 5.319725 7.230971 14.001157 6.166669 30 C 5.857412 5.287006 6.687474 13.824779 6.113174 31 C 4.870282 4.779170 5.350011 12.580556 5.370579 32 H 2.098774 2.151100 6.358154 9.699269 1.080449 33 H 3.230766 2.148938 6.126408 12.281181 3.148186 34 H 3.150501 4.899653 2.014175 8.194375 4.260268 35 H 5.106707 6.113583 3.321533 10.946371 6.145228 36 H 6.940925 8.957850 3.350043 7.703747 8.247792 37 H 6.925711 9.130298 4.066797 5.637160 8.143810 38 H 8.114089 10.352550 5.836259 3.484154 9.172013 39 H 6.637058 8.692174 4.894430 3.489060 7.496860 40 H 5.131394 7.207528 2.519781 5.651058 6.214288 41 H 4.121597 4.356222 4.998768 10.840693 4.443329 42 H 7.034666 6.027894 8.306536 15.012983 6.976957 43 H 6.654327 5.975686 7.432190 14.712744 6.891131 44 H 3.260156 3.978143 4.038422 10.910281 4.128315 45 H 2.507680 4.192817 2.725436 9.139193 3.744961 46 H 5.566475 6.846300 2.972466 9.619748 6.560271 47 H 6.612985 7.848081 3.467490 10.532004 7.687564 48 H 6.029059 6.828491 4.172820 11.314996 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333024 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823531 3.914539 2.549997 1.534531 0.000000 16 C 5.431632 2.956354 2.519633 1.506445 2.483365 17 C 7.213143 4.762228 4.813499 3.913986 4.678845 18 C 6.667165 4.353036 4.272873 3.670876 4.347066 19 C 10.385659 8.933496 8.946992 8.926931 9.259647 20 C 7.386326 5.330571 5.292675 4.938319 5.478921 21 C 8.372712 6.360327 6.527322 6.144206 6.769040 22 C 9.256046 7.441142 7.598467 7.344076 7.883150 23 C 9.257030 7.635317 7.636884 7.540432 7.922636 24 C 8.374737 6.804521 6.617271 6.602958 6.862179 25 C 7.393675 5.607233 5.359702 5.239841 5.551414 26 C 3.205038 2.505160 1.524030 2.531367 3.009599 27 C 3.569662 3.563510 2.535950 3.625587 3.681189 28 C 4.204104 4.693594 3.806596 4.771750 4.692896 29 C 4.523414 5.049162 4.346903 5.122644 5.146817 30 C 4.235861 4.365413 3.842878 4.415226 4.688497 31 C 3.582366 3.090257 2.554043 3.111854 3.648929 32 H 3.129744 4.454817 5.178718 6.607733 7.554659 33 H 1.081590 2.861299 3.526445 4.816831 5.837195 34 H 4.286240 2.623741 1.931510 2.535163 3.104365 35 H 4.894161 2.767985 2.165904 1.093312 2.160812 36 H 8.138296 5.720049 5.871757 4.950026 5.679492 37 H 8.608152 6.503354 6.806556 6.303175 7.046143 38 H 10.094324 8.299880 8.557981 8.275949 8.865315 39 H 8.629127 7.271565 6.968779 7.084553 7.205270 40 H 6.840829 5.127834 4.648328 4.614643 4.772340 41 H 3.862398 3.811517 2.736678 3.877045 3.824733 42 H 5.346663 6.093769 5.429759 6.175058 6.117192 43 H 4.899807 5.042317 4.687669 5.084944 5.405491 44 H 2.747936 1.091580 2.187543 2.818090 4.240466 45 H 3.314353 1.091653 2.179216 2.761388 4.184374 46 H 5.982364 4.193080 2.765702 2.163124 1.091755 47 H 6.787213 4.713366 3.502533 2.171119 1.092226 48 H 5.787523 4.240469 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316095 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420411 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861349 6.237168 5.763763 10.335497 6.785589 27 C 4.890112 7.258679 6.596398 10.621766 7.433171 28 C 6.140460 8.542991 7.946294 11.971167 8.814871 29 C 6.575292 8.973362 8.565770 12.989013 9.583414 30 C 5.852854 8.173783 7.947288 12.763680 9.096319 31 C 4.503861 6.808000 6.584598 11.500506 7.753969 32 H 6.773952 7.998827 7.095075 8.946365 7.191433 33 H 5.693393 7.603815 7.196351 11.290224 8.066532 34 H 2.520434 4.276881 3.260452 7.141399 3.854666 35 H 2.120298 4.255843 4.327320 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724222 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184770 5.878038 4.636286 2.673148 3.405366 40 H 3.773060 4.023582 2.683426 4.600161 2.149240 41 H 4.929686 7.190512 6.351824 9.893568 7.003711 42 H 7.640947 10.040323 9.644301 14.015370 10.657397 43 H 6.484591 8.710035 8.627454 13.633669 9.850296 44 H 3.350859 5.077171 4.945564 9.820701 6.065261 45 H 2.564661 3.917647 3.498757 8.054189 4.423630 46 H 2.756095 4.794450 4.178847 8.560520 5.074256 47 H 2.696590 4.495716 4.397933 9.428078 5.583100 48 H 3.437421 5.712127 5.401741 10.235183 6.524652 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093789 9.061954 7.971356 6.754723 27 C 8.751029 9.672308 9.444913 8.241359 7.146394 28 C 10.132829 11.058625 10.814644 9.593375 8.518175 29 C 10.859759 11.884551 11.769889 10.607417 9.452309 30 C 10.304332 11.425937 11.472124 10.405688 9.165774 31 C 8.940046 10.082325 10.183047 9.164744 7.896084 32 H 7.982284 8.432845 8.146286 7.365692 6.854242 33 H 9.077827 10.047900 10.109690 9.213136 8.150486 34 H 5.174321 6.057494 5.889042 4.773829 3.597127 35 H 6.796317 8.068477 8.396096 7.547151 6.170820 36 H 2.925987 4.245393 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343130 9.149840 8.788601 7.530007 6.536110 42 H 11.939420 12.954797 12.814470 11.632902 10.497714 43 H 11.007512 12.181124 12.313521 11.296702 10.024912 44 H 7.008696 8.169668 8.492679 7.736773 6.502434 45 H 5.355996 6.449632 6.740536 6.029432 4.845811 46 H 6.431668 7.417025 7.286558 6.129628 4.898106 47 H 6.784148 7.936654 8.077207 7.109246 5.797296 48 H 7.829251 8.930234 8.921031 7.809542 6.527341 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554554 5.485332 6.280381 7.059691 7.113801 33 H 3.026870 3.487280 3.855192 3.856291 3.435116 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739972 4.020300 4.968257 5.018363 4.062291 36 H 7.288000 8.332394 9.610025 10.006617 9.160419 37 H 8.325721 9.172180 10.535258 11.145501 10.466505 38 H 10.066372 10.689639 12.075835 12.870027 12.364827 39 H 8.212237 8.300845 9.605822 10.714746 10.652785 40 H 5.947414 6.223831 7.576536 8.563048 8.369558 41 H 2.149832 1.082326 2.147836 3.406146 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950435 4.019815 45 H 3.456555 4.470872 5.687097 6.109393 5.412456 46 H 3.350321 3.701514 4.811667 5.527899 5.299252 47 H 4.010481 4.736433 5.665494 5.999398 5.443902 48 H 2.669618 3.181069 3.946565 4.291776 3.922652 31 32 33 34 35 31 C 0.000000 32 H 6.409407 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886836 4.869225 0.000000 35 H 2.792343 7.124759 4.744675 3.536193 0.000000 36 H 7.799163 8.818213 8.532636 5.316183 5.198979 37 H 9.084521 8.445293 9.245028 5.701588 6.801163 38 H 11.008114 9.197411 10.888865 7.080193 8.937882 39 H 9.483487 7.405204 9.496096 5.052329 8.091735 40 H 7.155461 6.468680 7.561419 2.809076 5.629089 41 H 3.371487 5.128949 4.060086 3.180577 4.515076 42 H 3.388359 7.822347 4.617688 6.935595 6.025903 43 H 2.133850 7.911388 3.967270 6.558013 4.529556 44 H 2.788525 5.163078 2.713090 3.618782 2.592108 45 H 4.095021 4.590952 3.806559 2.511055 3.091576 46 H 4.293503 7.293231 6.157294 2.655547 3.062373 47 H 4.447099 8.529562 6.765449 3.931342 2.517697 48 H 3.119437 7.773450 5.643887 3.749578 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267232 8.877234 10.190189 7.484666 5.566157 42 H 11.068927 12.228635 13.944419 11.701676 9.589291 43 H 9.644351 11.083473 13.086460 11.598453 9.273421 44 H 5.964897 7.004254 8.971392 8.267003 6.075201 45 H 4.825033 5.460604 7.270236 6.604230 4.538298 46 H 5.807126 6.867428 8.445346 6.357625 4.011011 47 H 5.388774 6.974133 8.871882 7.525366 5.128744 48 H 6.710638 8.108242 9.922758 8.076037 5.683284 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947206 4.492619 0.000000 45 H 4.550988 7.164389 6.059834 1.779224 0.000000 46 H 3.530331 6.492387 6.135793 4.755698 4.369868 47 H 4.901908 6.921626 6.028561 4.926377 4.844848 48 H 3.519750 5.195808 4.634676 4.446656 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367021 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926169545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000014 -0.000014 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2186. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2186. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000131 -0.000004296 -0.000002137 2 9 -0.000001183 -0.000001809 -0.000000543 3 9 0.000001959 0.000004346 0.000001506 4 8 0.000000715 0.000001181 0.000000426 5 7 -0.000002974 0.000001195 0.000001283 6 7 -0.000002804 0.000001875 0.000001885 7 7 -0.000004134 0.000002996 0.000002775 8 7 0.000000745 -0.000001442 -0.000000883 9 7 0.000001133 0.000001548 0.000000315 10 6 -0.000003673 0.000003353 0.000002860 11 6 -0.000003542 0.000001843 0.000002077 12 6 -0.000001940 -0.000000552 0.000000400 13 6 -0.000000097 0.000000202 0.000000146 14 6 0.000001075 -0.000001566 -0.000000993 15 6 0.000002857 -0.000001135 -0.000001395 16 6 0.000000393 -0.000002136 -0.000001258 17 6 0.000000001 -0.000003785 -0.000001839 18 6 0.000000433 -0.000002281 -0.000001283 19 6 0.000001205 0.000000820 0.000000232 20 6 0.000000582 -0.000001433 -0.000000850 21 6 -0.000000145 -0.000002240 -0.000001128 22 6 -0.000000001 -0.000001447 -0.000000782 23 6 0.000000846 0.000000124 -0.000000222 24 6 0.000001529 0.000000949 -0.000000129 25 6 0.000001499 0.000000119 -0.000000363 26 6 0.000000245 0.000000646 0.000000209 27 6 0.000001128 0.000002186 0.000000748 28 6 0.000001097 0.000002810 0.000001069 29 6 0.000000635 0.000001886 0.000000662 30 6 -0.000000170 0.000000252 0.000000232 31 6 -0.000000433 -0.000000250 -0.000000048 32 1 -0.000004017 0.000004183 0.000003328 33 1 -0.000003423 0.000001318 0.000001735 34 1 0.000000670 0.000000898 0.000000130 35 1 0.000000288 -0.000002453 -0.000001342 36 1 -0.000000243 -0.000004851 -0.000002302 37 1 -0.000000887 -0.000003411 -0.000001407 38 1 -0.000000559 -0.000002083 -0.000000824 39 1 0.000002338 0.000002100 0.000000336 40 1 0.000002022 0.000000744 -0.000000269 41 1 0.000001490 0.000003049 0.000001031 42 1 0.000000732 0.000002347 0.000000961 43 1 -0.000000733 -0.000000523 -0.000000021 44 1 -0.000002604 -0.000001251 0.000000127 45 1 -0.000002186 -0.000000811 0.000000303 46 1 0.000003417 -0.000000184 -0.000001183 47 1 0.000003459 -0.000002259 -0.000002198 48 1 0.000003121 -0.000000777 -0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004851 RMS 0.000001836 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 0.000000045 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 72 DE= 2.64D-11 DEPred=-2.08D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00279 0.00331 0.00395 0.00698 Eigenvalues --- 0.01002 0.01071 0.01274 0.01315 0.01645 Eigenvalues --- 0.01678 0.01816 0.01929 0.02100 0.02105 Eigenvalues --- 0.02153 0.02161 0.02192 0.02200 0.02202 Eigenvalues --- 0.02210 0.02220 0.02226 0.02231 0.02240 Eigenvalues --- 0.02255 0.02266 0.02275 0.02295 0.02450 Eigenvalues --- 0.02487 0.02645 0.03038 0.03587 0.04576 Eigenvalues --- 0.04923 0.05061 0.05386 0.05566 0.05673 Eigenvalues --- 0.05773 0.05940 0.06547 0.06881 0.07237 Eigenvalues --- 0.07943 0.08271 0.08528 0.09509 0.12701 Eigenvalues --- 0.15090 0.15485 0.15917 0.15949 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16016 0.16054 0.16158 0.16877 0.17403 Eigenvalues --- 0.18878 0.19794 0.21585 0.22012 0.22089 Eigenvalues --- 0.22840 0.22968 0.23457 0.23719 0.24214 Eigenvalues --- 0.24627 0.24815 0.24914 0.24960 0.24985 Eigenvalues --- 0.25260 0.25606 0.25970 0.26751 0.27651 Eigenvalues --- 0.28737 0.29243 0.29628 0.30630 0.31999 Eigenvalues --- 0.33230 0.33369 0.34374 0.34538 0.34589 Eigenvalues --- 0.34668 0.34724 0.35003 0.35382 0.35490 Eigenvalues --- 0.35515 0.35545 0.35571 0.35604 0.35702 Eigenvalues --- 0.35729 0.35908 0.36294 0.36323 0.37402 Eigenvalues --- 0.38530 0.39194 0.40400 0.42530 0.42679 Eigenvalues --- 0.43241 0.43711 0.45809 0.46066 0.46656 Eigenvalues --- 0.46932 0.47080 0.47421 0.47610 0.47977 Eigenvalues --- 0.48107 0.49289 0.50125 0.50871 0.52633 Eigenvalues --- 0.53184 0.54056 0.54582 0.56906 0.60075 Eigenvalues --- 0.64749 0.68345 1.29800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.16194689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54940303D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89790 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 0.00000 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2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 0.00000 0.00000 0.00000 0.00000 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D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11464 -0.00000 0.00000 0.00000 0.00000 -3.11464 D88 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D89 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D90 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D92 -3.12978 0.00000 0.00000 0.00000 0.00000 -3.12978 D93 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D94 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D95 -0.00540 0.00000 0.00000 -0.00000 -0.00000 -0.00540 D96 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 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-0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.497655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963148 7.935220 6.652524 2 9 0 -2.032128 10.792562 2.892824 3 9 0 2.331543 9.568317 -0.072458 4 8 0 1.107692 8.410898 4.417657 5 7 0 1.139584 11.153877 5.063903 6 7 0 2.169583 10.877942 5.888362 7 7 0 2.735958 12.511887 4.433113 8 7 0 -0.479087 7.355678 6.488458 9 7 0 3.707036 4.240112 12.055722 10 6 0 3.099814 11.716762 5.474167 11 6 0 1.497530 12.123490 4.200603 12 6 0 -0.086627 10.387390 5.130822 13 6 0 -0.046793 9.169963 4.171861 14 6 0 -1.327751 8.298838 4.358224 15 6 0 -1.293931 7.069421 3.440524 16 6 0 -1.458087 7.853054 5.791285 17 6 0 -2.195116 7.250847 8.028194 18 6 0 -0.874511 7.014116 7.766945 19 6 0 2.935978 4.712603 11.333146 20 6 0 0.108777 6.431312 8.698234 21 6 0 -0.140763 6.387452 10.075643 22 6 0 0.780826 5.822377 10.942784 23 6 0 1.975712 5.298419 10.436271 24 6 0 2.241129 5.346065 9.063882 25 6 0 1.310384 5.910204 8.204073 26 6 0 0.049448 9.668486 2.734892 27 6 0 1.164461 9.370402 1.952913 28 6 0 1.249249 9.868027 0.661425 29 6 0 0.262432 10.663474 0.101312 30 6 0 -0.854618 10.967645 0.872850 31 6 0 -0.938852 10.468359 2.161505 32 1 0 4.072590 11.761412 5.942230 33 1 0 0.829861 12.506560 3.440793 34 1 0 1.008743 8.009122 5.298373 35 1 0 -2.196725 8.914552 4.111016 36 1 0 -2.751910 7.043218 8.929652 37 1 0 -1.053391 6.814310 10.477935 38 1 0 0.587634 5.791397 12.009060 39 1 0 3.170223 4.940094 8.680016 40 1 0 1.505403 5.945535 7.138527 41 1 0 1.961442 8.760591 2.358353 42 1 0 0.373065 11.032132 -0.911281 43 1 0 -1.659550 11.585378 0.492319 44 1 0 -0.930285 11.037345 4.891350 45 1 0 -0.179722 10.045059 6.163222 46 1 0 -0.401010 6.477154 3.649901 47 1 0 -2.177287 6.448377 3.604675 48 1 0 -1.274165 7.375572 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813163 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668258 4.225624 4.795682 0.000000 5 N 5.451227 3.860555 5.506086 2.818260 0.000000 6 N 5.965609 5.160903 6.105140 3.062172 1.347877 7 N 7.638813 5.297472 5.397067 4.412437 2.188721 8 N 2.556041 5.210824 7.472686 2.814174 4.367581 9 N 9.345573 12.642441 13.318202 9.082516 10.162554 10 C 7.242105 5.818445 5.997592 4.001688 2.080302 11 C 6.591750 3.992510 5.048123 3.739308 1.346685 12 C 4.074689 2.992954 5.795908 2.416924 1.447609 13 C 4.022860 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976945 5.884977 2.438744 3.838877 15 C 3.721940 3.834930 5.632902 2.919271 5.023956 16 C 1.735999 4.167889 7.189360 2.963320 4.262911 17 C 1.717763 6.240379 9.564616 5.028940 5.927975 18 C 2.540230 6.274853 8.846410 4.134956 5.338599 19 C 8.191043 11.527663 12.410927 8.052578 9.166267 20 C 3.985398 7.570123 9.576353 4.820782 6.047607 21 C 4.698850 8.635690 10.918523 6.137245 7.033891 22 C 6.073531 9.870020 11.737646 7.027415 7.944485 23 C 6.757352 10.156376 11.348658 6.831157 7.990484 24 C 6.293082 9.273996 10.065202 5.680255 7.137501 25 C 4.977055 7.951048 9.106346 4.542192 6.114405 26 C 5.237155 2.370959 3.619282 2.352255 2.969693 27 C 6.417417 3.622727 2.345928 2.645530 3.586037 28 C 7.574516 4.074474 1.341556 4.031444 4.587729 29 C 7.795262 3.615827 2.347506 4.941598 5.063319 30 C 6.859018 2.344670 3.606016 4.790957 4.645046 31 C 5.539297 1.354691 4.061545 3.675827 3.635072 32 H 8.040265 6.892396 6.634560 4.726615 3.121391 33 H 6.752724 3.380686 4.819882 4.219704 2.135455 34 H 4.197035 4.772955 5.746888 0.973076 3.156197 35 H 2.829444 2.244550 6.199523 3.356615 4.129592 36 H 2.454710 7.142756 10.642162 6.093043 6.854580 37 H 4.420111 8.620808 11.417230 6.629204 7.276863 38 H 6.774697 10.722899 12.777692 8.047462 8.791817 39 H 7.120376 9.736910 9.936278 5.870964 7.470667 40 H 4.915587 7.350768 8.112051 3.693146 5.618249 41 H 6.585798 4.512557 2.588095 2.256526 3.704494 42 H 8.827928 4.507056 2.584959 5.983988 6.025379 43 H 7.278127 2.555346 4.507364 5.757015 5.377799 44 H 4.105782 2.295231 6.118575 3.357969 2.080315 45 H 3.526797 3.832189 6.739247 2.715679 2.044150 46 H 4.207880 4.675089 5.556805 2.570018 5.122946 47 H 3.481043 4.404514 6.601885 3.911970 5.939083 48 H 4.616987 3.535674 4.887085 3.293597 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447686 6.414628 0.000000 9 N 9.190260 11.290236 7.630518 0.000000 10 C 1.319282 1.359562 5.732048 9.979273 0.000000 11 C 2.202630 1.318566 5.645647 11.346033 2.086793 12 C 2.430019 3.601009 3.344918 10.006755 3.469657 13 C 3.282666 4.356651 2.974077 10.027459 4.252449 14 C 4.607000 5.853983 2.479452 10.053548 5.703583 15 C 5.700235 6.844390 3.167936 10.355497 6.711071 16 C 4.724337 6.413998 1.300721 8.886790 5.983583 17 C 6.065088 8.057210 2.307928 7.753767 7.382664 18 C 5.265429 7.373969 1.381142 6.861435 6.570158 19 C 8.261019 10.415339 6.489955 1.157538 9.133057 20 C 5.649321 7.878245 2.466404 5.387165 6.875820 21 C 6.560146 8.810356 3.730927 4.830874 7.750901 22 C 7.282483 9.536661 4.876413 3.507835 8.368229 23 C 7.200843 9.415413 5.083658 2.596174 8.190313 24 C 6.378927 8.546221 4.250991 3.510431 7.362688 25 C 5.547897 7.735285 2.869658 4.834082 6.661124 26 C 3.987748 4.264530 4.440461 11.389604 4.582989 27 C 4.332518 4.299991 5.227957 11.612550 4.652980 28 C 5.402575 4.840034 6.576728 12.943885 5.477673 29 C 6.096981 5.319724 7.230975 14.001172 6.166662 30 C 5.857406 5.287002 6.687480 13.824797 6.113168 31 C 4.870277 4.779168 5.350018 12.580576 5.370574 32 H 2.098775 2.151100 6.358193 9.699401 1.080449 33 H 3.230766 2.148938 6.126434 12.281259 3.148186 34 H 3.150518 4.899677 2.014182 8.194388 4.260290 35 H 5.106712 6.113586 3.321536 10.946376 6.145233 36 H 6.940868 8.957785 3.350043 7.703746 8.247731 37 H 6.925666 9.130248 4.066796 5.637160 8.143761 38 H 8.114089 10.352548 5.836258 3.484154 9.172013 39 H 6.637217 8.692342 4.894429 3.489060 7.497043 40 H 5.131539 7.207671 2.519780 5.651059 6.214443 41 H 4.121586 4.356229 4.998773 10.840701 4.443325 42 H 7.034657 6.027892 8.306540 15.012997 6.976949 43 H 6.654322 5.975681 7.432196 14.712765 6.891125 44 H 3.260157 3.978139 4.038441 10.910333 4.128314 45 H 2.507684 4.192816 2.725466 9.139248 3.744962 46 H 5.566471 6.846312 2.972425 9.619680 6.560275 47 H 6.612984 7.848085 3.467461 10.531947 7.687566 48 H 6.029049 6.828493 4.172794 11.314942 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757628 2.549382 1.560270 0.000000 15 C 5.823538 3.914539 2.549997 1.534530 0.000000 16 C 5.431626 2.956345 2.519630 1.506444 2.483366 17 C 7.213095 4.762184 4.813482 3.913986 4.678864 18 C 6.667164 4.353032 4.272871 3.670874 4.347055 19 C 10.385738 8.933542 8.947010 8.926926 9.259601 20 C 7.386353 5.330588 5.292681 4.938315 5.478895 21 C 8.372707 6.360321 6.527315 6.144202 6.769024 22 C 9.256062 7.441150 7.598466 7.344071 7.883124 23 C 9.257095 7.635356 7.636899 7.540427 7.922594 24 C 8.374838 6.804584 6.617300 6.602954 6.862125 25 C 7.393762 5.607291 5.359729 5.239837 5.551364 26 C 3.205042 2.505159 1.524030 2.531368 3.009605 27 C 3.569670 3.563509 2.535950 3.625588 3.681194 28 C 4.204110 4.693593 3.806596 4.771751 4.692904 29 C 4.523417 5.049162 4.346903 5.122644 5.146826 30 C 4.235861 4.365413 3.842878 4.415226 4.688507 31 C 3.582365 3.090258 2.554042 3.111854 3.648938 32 H 3.129744 4.454818 5.178719 6.607736 7.554658 33 H 1.081590 2.861298 3.526452 4.816834 5.837206 34 H 4.286261 2.623750 1.931512 2.535157 3.104344 35 H 4.894163 2.767991 2.165905 1.093312 2.160812 36 H 8.138231 5.719994 5.871736 4.950027 5.679517 37 H 8.608106 6.503319 6.806535 6.303171 7.046141 38 H 10.094320 8.299876 8.557973 8.275944 8.865294 39 H 8.629265 7.271649 6.968820 7.084548 7.205205 40 H 6.840950 5.127915 4.648372 4.614638 4.772276 41 H 3.862408 3.811516 2.736678 3.877047 3.824736 42 H 5.346667 6.093769 5.429759 6.175059 6.117202 43 H 4.899805 5.042318 4.687668 5.084943 5.405502 44 H 2.747931 1.091580 2.187542 2.818089 4.240467 45 H 3.314351 1.091654 2.179216 2.761390 4.184372 46 H 5.982377 4.193079 2.765706 2.163124 1.091754 47 H 6.787217 4.713365 3.502533 2.171118 1.092227 48 H 5.787529 4.240468 2.809558 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486658 3.723963 1.399860 26 C 3.861346 6.237155 5.763761 10.335512 6.785593 27 C 4.890113 7.258671 6.596397 10.621776 7.433174 28 C 6.140460 8.542983 7.946293 11.971177 8.814873 29 C 6.575290 8.973351 8.565768 12.989027 9.583417 30 C 5.852850 8.173767 7.947285 12.763697 9.096323 31 C 4.503857 6.807982 6.584595 11.500523 7.753974 32 H 6.773953 7.998786 7.095084 8.946484 7.191477 33 H 5.693385 7.603766 7.196348 11.290294 8.066554 34 H 2.520430 4.276869 3.260449 7.141411 3.854670 35 H 2.120298 4.255843 4.327323 9.806130 5.703016 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737760 2.724223 4.589513 2.159782 38 H 6.862662 5.071586 4.650640 2.671212 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773058 4.023578 2.683424 4.600162 2.149239 41 H 4.929689 7.190508 6.351825 9.893576 7.003714 42 H 7.640945 10.040313 9.644299 14.015383 10.657400 43 H 6.484586 8.710017 8.627450 13.633687 9.850300 44 H 3.350846 5.077121 4.945557 9.820748 6.065275 45 H 2.564652 3.917595 3.498753 8.054240 4.423651 46 H 2.756092 4.794463 4.178826 8.560455 5.074215 47 H 2.696596 4.495753 4.397928 9.428025 5.583075 48 H 3.437422 5.712144 5.401730 10.235133 6.524625 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042884 9.093787 9.061966 7.971381 6.754746 27 C 8.751019 9.672302 9.444921 8.241382 7.146416 28 C 10.132819 11.058618 10.814651 9.593396 8.518195 29 C 10.859752 11.884547 11.769899 10.607438 9.452329 30 C 10.304327 11.425937 11.472137 10.405711 9.165794 31 C 8.940041 10.082326 10.183061 9.164769 7.896105 32 H 7.982286 8.432876 8.146385 7.365843 6.854368 33 H 9.077820 10.047914 10.109747 9.213224 8.150562 34 H 5.174310 6.057489 5.889052 4.773857 3.597157 35 H 6.796321 8.068482 8.396100 7.547154 6.170822 36 H 2.925990 4.245395 5.259718 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343118 9.149831 8.788607 7.530029 6.536133 42 H 11.939412 12.954793 12.814479 11.632923 10.497733 43 H 11.007508 12.181125 12.313535 11.296725 10.024931 44 H 7.008690 8.169678 8.492717 7.736832 6.502485 45 H 5.355991 6.449643 6.740581 6.029501 4.845876 46 H 6.431636 7.416981 7.286498 6.129556 4.898039 47 H 6.784141 7.936633 8.077160 7.109180 5.797236 48 H 7.829233 8.930206 8.920986 7.809486 6.527292 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554550 5.485325 6.280371 7.059681 7.113793 33 H 3.026880 3.487296 3.855209 3.856303 3.435122 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739969 4.020297 4.968252 5.018358 4.062286 36 H 7.287983 8.332385 9.610015 10.006603 9.160399 37 H 8.325701 9.172158 10.535237 11.145482 10.466488 38 H 10.066363 10.689625 12.075821 12.870018 12.364821 39 H 8.212273 8.300880 9.605856 10.714779 10.652819 40 H 5.947451 6.223869 7.576570 8.563079 8.369588 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975056 4.899994 4.950436 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350336 3.701533 4.811689 5.527921 5.299272 47 H 4.010483 4.736436 5.665498 5.999402 5.443905 48 H 2.669620 3.181066 3.946567 4.291785 3.922666 31 32 33 34 35 31 C 0.000000 32 H 6.409401 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436318 4.886859 4.869245 0.000000 35 H 2.792339 7.124764 4.744675 3.536191 0.000000 36 H 7.799140 8.818155 8.532571 5.316170 5.198978 37 H 9.084504 8.445243 9.244984 5.701564 6.801168 38 H 11.008110 9.197414 10.888861 7.080180 8.937888 39 H 9.483522 7.405411 9.496218 5.052370 8.091737 40 H 7.155492 6.468849 7.561524 2.809134 5.629089 41 H 3.371488 5.128942 4.060104 3.180576 4.515074 42 H 3.388359 7.822336 4.617699 6.935595 6.025897 43 H 2.133850 7.911380 3.967271 6.558013 4.529551 44 H 2.788526 5.163078 2.713083 3.618789 2.592112 45 H 4.095022 4.590954 3.806556 2.511065 3.091585 46 H 4.293520 7.293233 6.157313 2.655521 3.062374 47 H 4.447101 8.529564 6.765455 3.931326 2.517693 48 H 3.119450 7.773441 5.643899 3.749551 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309664 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747394 4.295793 4.958643 2.481678 0.000000 41 H 8.267227 8.877210 10.190172 7.484702 5.566200 42 H 11.068914 12.228616 13.944409 11.701709 9.589320 43 H 9.644327 11.083458 13.086457 11.598486 9.273448 44 H 5.964835 7.004222 8.971390 8.267081 6.075271 45 H 4.824970 5.460566 7.270233 6.604320 4.538387 46 H 5.807145 6.867411 8.445308 6.357540 4.010928 47 H 5.388822 6.974149 8.871871 7.525282 5.128662 48 H 6.710663 8.108238 9.922735 8.075969 5.683222 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947207 4.492620 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530348 6.492410 6.135812 4.755699 4.369862 47 H 4.901911 6.921630 6.028564 4.926375 4.844848 48 H 3.519741 5.195817 4.634693 4.446661 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367029 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922618259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000040 0.000024 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2986 2519. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2241 203. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000007 -0.000004256 -0.000002044 2 9 -0.000001171 -0.000001815 -0.000000533 3 9 0.000001951 0.000004327 0.000001540 4 8 0.000000797 0.000001316 0.000000366 5 7 -0.000002965 0.000001103 0.000001562 6 7 -0.000002986 0.000001952 0.000001942 7 7 -0.000003912 0.000003098 0.000002906 8 7 0.000000828 -0.000001187 -0.000000944 9 7 0.000001232 0.000001535 0.000000407 10 6 -0.000003744 0.000003343 0.000002622 11 6 -0.000003446 0.000001707 0.000001892 12 6 -0.000001869 -0.000000231 0.000000410 13 6 -0.000000110 -0.000000171 -0.000000023 14 6 0.000000929 -0.000001385 -0.000001030 15 6 0.000002708 -0.000001162 -0.000001486 16 6 0.000000610 -0.000002381 -0.000001296 17 6 -0.000000069 -0.000004001 -0.000001931 18 6 0.000000407 -0.000002188 -0.000001179 19 6 0.000001013 0.000000902 0.000000048 20 6 0.000000535 -0.000001415 -0.000000894 21 6 -0.000000176 -0.000002244 -0.000000961 22 6 -0.000000108 -0.000001440 -0.000000703 23 6 0.000000979 0.000000059 -0.000000203 24 6 0.000001666 0.000000914 -0.000000092 25 6 0.000001519 0.000000132 -0.000000441 26 6 0.000000280 0.000000673 0.000000202 27 6 0.000000970 0.000002224 0.000000846 28 6 0.000001214 0.000002825 0.000000917 29 6 0.000000597 0.000001851 0.000000762 30 6 -0.000000234 0.000000287 0.000000252 31 6 -0.000000360 -0.000000284 -0.000000097 32 1 -0.000004078 0.000004142 0.000003317 33 1 -0.000003515 0.000001363 0.000001701 34 1 0.000000670 0.000000826 0.000000238 35 1 0.000000373 -0.000002443 -0.000001298 36 1 -0.000000292 -0.000004846 -0.000002309 37 1 -0.000000885 -0.000003468 -0.000001413 38 1 -0.000000594 -0.000002096 -0.000000838 39 1 0.000002345 0.000002150 0.000000312 40 1 0.000002066 0.000000763 -0.000000274 41 1 0.000001498 0.000003005 0.000001018 42 1 0.000000740 0.000002366 0.000000920 43 1 -0.000000712 -0.000000505 -0.000000024 44 1 -0.000002637 -0.000001271 0.000000250 45 1 -0.000002163 -0.000000884 0.000000264 46 1 0.000003472 -0.000000208 -0.000001138 47 1 0.000003532 -0.000002224 -0.000002199 48 1 0.000003088 -0.000000759 -0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004846 RMS 0.000001838 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 0.000000054 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 73 DE= 2.09D-11 DEPred=-2.50D-11 R=-8.38D-01 Trust test=-8.38D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00286 0.00291 0.00392 0.00692 Eigenvalues --- 0.01000 0.01102 0.01276 0.01334 0.01642 Eigenvalues --- 0.01686 0.01816 0.01930 0.02100 0.02103 Eigenvalues --- 0.02152 0.02161 0.02191 0.02200 0.02203 Eigenvalues --- 0.02209 0.02220 0.02226 0.02232 0.02239 Eigenvalues --- 0.02254 0.02267 0.02276 0.02296 0.02451 Eigenvalues --- 0.02487 0.02653 0.03030 0.03600 0.04552 Eigenvalues --- 0.04932 0.05024 0.05427 0.05569 0.05674 Eigenvalues --- 0.05767 0.05948 0.06547 0.06939 0.07281 Eigenvalues --- 0.08032 0.08270 0.08556 0.09587 0.12750 Eigenvalues --- 0.15160 0.15479 0.15936 0.15947 0.15993 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16021 0.16044 0.16173 0.16899 0.17320 Eigenvalues --- 0.18901 0.20044 0.21661 0.22019 0.22066 Eigenvalues --- 0.22763 0.22972 0.23461 0.23750 0.24230 Eigenvalues --- 0.24636 0.24834 0.24912 0.24976 0.24984 Eigenvalues --- 0.25240 0.25665 0.25988 0.26831 0.27657 Eigenvalues --- 0.29057 0.29263 0.29689 0.30661 0.31974 Eigenvalues --- 0.33284 0.33476 0.34133 0.34530 0.34593 Eigenvalues --- 0.34674 0.34733 0.35010 0.35388 0.35491 Eigenvalues --- 0.35520 0.35545 0.35571 0.35603 0.35709 Eigenvalues --- 0.35735 0.35941 0.36258 0.36326 0.37575 Eigenvalues --- 0.38675 0.39083 0.40422 0.42530 0.42686 Eigenvalues --- 0.43236 0.43767 0.45811 0.46032 0.46656 Eigenvalues --- 0.46935 0.47157 0.47434 0.47646 0.47950 Eigenvalues --- 0.48105 0.49452 0.50212 0.50974 0.52605 Eigenvalues --- 0.53220 0.54133 0.54580 0.57038 0.60005 Eigenvalues --- 0.64739 0.68148 1.29792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.51334622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45563 0.54437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 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3.13900 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 -0.00000 0.00000 -3.13488 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 0.00000 0.00000 -0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 0.00000 0.00000 -0.00000 0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 -0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 0.00000 0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 0.00000 3.13042 D122 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 -0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.738249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963164 7.935176 6.652510 2 9 0 -2.032122 10.792578 2.892834 3 9 0 2.331530 9.568307 -0.072464 4 8 0 1.107684 8.410887 4.417651 5 7 0 1.139598 11.153863 5.063907 6 7 0 2.169596 10.877919 5.888366 7 7 0 2.735987 12.511854 4.433112 8 7 0 -0.479090 7.355688 6.488460 9 7 0 3.707053 4.240165 12.055735 10 6 0 3.099835 11.716728 5.474168 11 6 0 1.497555 12.123469 4.200604 12 6 0 -0.086618 10.387386 5.130826 13 6 0 -0.046796 9.169961 4.171861 14 6 0 -1.327760 8.298845 4.358225 15 6 0 -1.293956 7.069434 3.440516 16 6 0 -1.458094 7.853050 5.791283 17 6 0 -2.195130 7.250804 8.028180 18 6 0 -0.874518 7.014104 7.766940 19 6 0 2.935991 4.712645 11.333155 20 6 0 0.108775 6.431313 8.698233 21 6 0 -0.140779 6.387430 10.075638 22 6 0 0.780814 5.822368 10.942783 23 6 0 1.975719 5.298447 10.436277 24 6 0 2.241151 5.346117 9.063891 25 6 0 1.310401 5.910242 8.204079 26 6 0 0.049445 9.668487 2.734892 27 6 0 1.164453 9.370396 1.952910 28 6 0 1.249241 9.868024 0.661423 29 6 0 0.262429 10.663481 0.101315 30 6 0 -0.854616 10.967659 0.872857 31 6 0 -0.938851 10.468369 2.161510 32 1 0 4.072611 11.761369 5.942231 33 1 0 0.829889 12.506545 3.440793 34 1 0 1.008737 8.009116 5.298370 35 1 0 -2.196730 8.914569 4.111027 36 1 0 -2.751928 7.043155 8.929631 37 1 0 -1.053423 6.814258 10.477926 38 1 0 0.587611 5.791369 12.009056 39 1 0 3.170260 4.940175 8.680030 40 1 0 1.505432 5.945592 7.138536 41 1 0 1.961430 8.760577 2.358345 42 1 0 0.373062 11.032141 -0.911277 43 1 0 -1.659544 11.585399 0.492331 44 1 0 -0.930272 11.037348 4.891358 45 1 0 -0.179713 10.045052 6.163225 46 1 0 -0.401035 6.477162 3.649880 47 1 0 -2.177313 6.448394 3.604671 48 1 0 -1.274198 7.375592 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813185 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668265 4.225624 4.795681 0.000000 5 N 5.451263 3.860556 5.506087 2.818259 0.000000 6 N 5.965641 5.160904 6.105146 3.062173 1.347877 7 N 7.638850 5.297474 5.397062 4.412430 2.188721 8 N 2.556041 5.210821 7.472683 2.814169 4.367567 9 N 9.345573 12.642428 13.318197 9.082508 10.162514 10 C 7.242139 5.818446 5.997594 4.001684 2.080302 11 C 6.591787 3.992512 5.048117 3.739302 1.346685 12 C 4.074724 2.992954 5.795909 2.416925 1.447609 13 C 4.022874 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721918 3.834924 5.632898 2.919274 5.023957 16 C 1.735999 4.167894 7.189360 2.963320 4.262915 17 C 1.717763 6.240394 9.564617 5.028945 5.928001 18 C 2.540231 6.274856 8.846409 4.134956 5.338601 19 C 8.191043 11.527652 12.410922 8.052571 9.166231 20 C 3.985398 7.570121 9.576351 4.820779 6.047594 21 C 4.698849 8.635692 10.918529 6.137251 7.033896 22 C 6.073530 9.870019 11.737651 7.027419 7.944479 23 C 6.757352 10.156368 11.348654 6.831151 7.990454 24 C 6.293083 9.273983 10.065190 5.680239 7.137451 25 C 4.977056 7.951037 9.106334 4.542175 6.114361 26 C 5.237166 2.370959 3.619282 2.352255 2.969694 27 C 6.417423 3.622727 2.345928 2.645530 3.586039 28 C 7.574522 4.074474 1.341556 4.031444 4.587730 29 C 7.795271 3.615827 2.347506 4.941598 5.063321 30 C 6.859031 2.344670 3.606016 4.790957 4.645047 31 C 5.539313 1.354691 4.061545 3.675828 3.635073 32 H 8.040297 6.892398 6.634564 4.726612 3.121391 33 H 6.752762 3.380688 4.819870 4.219696 2.135455 34 H 4.197042 4.772954 5.746888 0.973076 3.156189 35 H 2.829447 2.244551 6.199525 3.356615 4.129589 36 H 2.454710 7.142773 10.642164 6.093050 6.854613 37 H 4.420110 8.620818 11.417242 6.629218 7.276889 38 H 6.774696 10.722901 12.777701 8.047470 8.791821 39 H 7.120377 9.736891 9.936259 5.870940 7.470599 40 H 4.915589 7.350752 8.112030 3.693115 5.618186 41 H 6.585801 4.512556 2.588095 2.256525 3.704496 42 H 8.827937 4.507056 2.584959 5.983988 6.025381 43 H 7.278142 2.555346 4.507364 5.757015 5.377799 44 H 4.105823 2.295231 6.118575 3.357970 2.080315 45 H 3.526836 3.832189 6.739247 2.715679 2.044149 46 H 4.207862 4.675081 5.556792 2.570019 5.122944 47 H 3.481007 4.404512 6.601882 3.911972 5.939083 48 H 4.616967 3.535664 4.887086 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447669 6.414610 0.000000 9 N 9.190211 11.290181 7.630519 0.000000 10 C 1.319282 1.359562 5.732029 9.979215 0.000000 11 C 2.202630 1.318566 5.645631 11.345988 2.086793 12 C 2.430019 3.601009 3.344906 10.006729 3.469656 13 C 3.282667 4.356648 2.974071 10.027449 4.252448 14 C 4.607000 5.853981 2.479453 10.053551 5.703581 15 C 5.700238 6.844386 3.167951 10.355523 6.711071 16 C 4.724340 6.414000 1.300721 8.886790 5.983584 17 C 6.065112 8.057237 2.307928 7.753767 7.382689 18 C 5.265428 7.373968 1.381142 6.861435 6.570156 19 C 8.260974 10.415289 6.489955 1.157538 9.133004 20 C 5.649304 7.878228 2.466404 5.387166 6.875801 21 C 6.560150 8.810360 3.730928 4.830874 7.750904 22 C 7.282474 9.536652 4.876414 3.507835 8.368219 23 C 7.200805 9.415372 5.083659 2.596174 8.190268 24 C 6.378864 8.546155 4.250992 3.510431 7.362617 25 C 5.547842 7.735229 2.869658 4.834082 6.661063 26 C 3.987751 4.264528 4.440457 11.389595 4.582990 27 C 4.332523 4.299986 5.227953 11.612543 4.652981 28 C 5.402581 4.840031 6.576726 12.943878 5.477675 29 C 6.096985 5.319722 7.230973 14.001163 6.166664 30 C 5.857409 5.287002 6.687477 13.824787 6.113170 31 C 4.870280 4.779167 5.350015 12.580565 5.370576 32 H 2.098774 2.151100 6.358174 9.699333 1.080449 33 H 3.230766 2.148938 6.126421 12.281218 3.148186 34 H 3.150510 4.899664 2.014178 8.194381 4.260279 35 H 5.106709 6.113583 3.321534 10.946373 6.145230 36 H 6.940900 8.957821 3.350043 7.703747 8.247765 37 H 6.925694 9.130279 4.066797 5.637160 8.143792 38 H 8.114093 10.352553 5.836259 3.484154 9.172017 39 H 6.637131 8.692251 4.894429 3.489060 7.496945 40 H 5.131460 7.207592 2.519781 5.651058 6.214359 41 H 4.121592 4.356223 4.998770 10.840696 4.443326 42 H 7.034661 6.027890 8.306538 15.012988 6.976951 43 H 6.654324 5.975682 7.432193 14.712754 6.891127 44 H 3.260157 3.978141 4.038431 10.910306 4.128315 45 H 2.507682 4.192817 2.725451 9.139219 3.744961 46 H 5.566473 6.846303 2.972447 9.619716 6.560272 47 H 6.612985 7.848081 3.467476 10.531976 7.687565 48 H 6.029055 6.828490 4.172808 11.314971 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956350 2.519632 1.506445 2.483365 17 C 7.213122 4.762208 4.813491 3.913986 4.678854 18 C 6.667165 4.353035 4.272872 3.670875 4.347061 19 C 10.385697 8.933518 8.947001 8.926929 9.259625 20 C 7.386340 5.330580 5.292678 4.938317 5.478909 21 C 8.372712 6.360326 6.527319 6.144204 6.769032 22 C 9.256056 7.441147 7.598467 7.344074 7.883137 23 C 9.257062 7.635336 7.636891 7.540430 7.922616 24 C 8.374784 6.804551 6.617284 6.602956 6.862154 25 C 7.393716 5.607260 5.359714 5.239839 5.551390 26 C 3.205038 2.505160 1.524030 2.531367 3.009602 27 C 3.569664 3.563509 2.535950 3.625588 3.681191 28 C 4.204105 4.693593 3.806596 4.771750 4.692900 29 C 4.523413 5.049162 4.346903 5.122644 5.146821 30 C 4.235859 4.365413 3.842878 4.415226 4.688501 31 C 3.582364 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178718 6.607734 7.554658 33 H 1.081590 2.861299 3.526447 4.816832 5.837199 34 H 4.286249 2.623746 1.931511 2.535160 3.104355 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138267 5.720024 5.871748 4.950027 5.679504 37 H 8.608134 6.503340 6.806547 6.303173 7.046141 38 H 10.094326 8.299880 8.557978 8.275947 8.865305 39 H 8.629190 7.271603 6.968797 7.084550 7.205240 40 H 6.840883 5.127871 4.648347 4.614640 4.772310 41 H 3.862401 3.811517 2.736678 3.877046 3.824734 42 H 5.346663 6.093769 5.429759 6.175059 6.117196 43 H 4.899804 5.042317 4.687669 5.084944 5.405496 44 H 2.747934 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982368 4.193079 2.765704 2.163124 1.091755 47 H 6.787214 4.713365 3.502532 2.171118 1.092226 48 H 5.787525 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237162 5.763762 10.335504 6.785591 27 C 4.890112 7.258675 6.596397 10.621769 7.433172 28 C 6.140460 8.542987 7.946294 11.971171 8.814872 29 C 6.575291 8.973357 8.565769 12.989019 9.583415 30 C 5.852852 8.173777 7.947287 12.763688 9.096321 31 C 4.503860 6.807993 6.584597 11.500514 7.753972 32 H 6.773953 7.998809 7.095081 8.946423 7.191456 33 H 5.693390 7.603793 7.196350 11.290258 8.066543 34 H 2.520432 4.276875 3.260450 7.141404 3.854667 35 H 2.120298 4.255843 4.327322 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023581 2.683425 4.600162 2.149240 41 H 4.929687 7.190510 6.351824 9.893570 7.003712 42 H 7.640946 10.040319 9.644300 14.015375 10.657398 43 H 6.484589 8.710028 8.627453 13.633677 9.850298 44 H 3.350853 5.077148 4.945561 9.820724 6.065268 45 H 2.564657 3.917624 3.498757 8.054213 4.423641 46 H 2.756094 4.794456 4.178837 8.560489 5.074237 47 H 2.696592 4.495733 4.397930 9.428052 5.583088 48 H 3.437422 5.712135 5.401736 10.235160 6.524639 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042889 9.093789 9.061959 7.971367 6.754733 27 C 8.751024 9.672305 9.444916 8.241368 7.146403 28 C 10.132825 11.058622 10.814647 9.593383 8.518183 29 C 10.859756 11.884550 11.769894 10.607425 9.452318 30 C 10.304331 11.425937 11.472130 10.405698 9.165783 31 C 8.940045 10.082327 10.183053 9.164755 7.896093 32 H 7.982289 8.432863 8.146335 7.365763 6.854301 33 H 9.077827 10.047909 10.109718 9.213177 8.150521 34 H 5.174316 6.057492 5.889047 4.773841 3.597140 35 H 6.796319 8.068480 8.396098 7.547152 6.170820 36 H 2.925988 4.245394 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343124 9.149836 8.788602 7.530015 6.536119 42 H 11.939417 12.954795 12.814474 11.632910 10.497722 43 H 11.007511 12.181125 12.313528 11.296712 10.024921 44 H 7.008695 8.169674 8.492697 7.736800 6.502457 45 H 5.355995 6.449639 6.740558 6.029464 4.845841 46 H 6.431652 7.417004 7.286530 6.129594 4.898075 47 H 6.784144 7.936643 8.077184 7.109214 5.797268 48 H 7.829243 8.930221 8.921010 7.809516 6.527318 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554551 5.485327 6.280375 7.059684 7.113796 33 H 3.026874 3.487286 3.855198 3.856295 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287993 8.332390 9.610021 10.006611 9.160410 37 H 8.325713 9.172170 10.535249 11.145494 10.466499 38 H 10.066368 10.689633 12.075829 12.870024 12.364826 39 H 8.212252 8.300859 9.605835 10.714759 10.652800 40 H 5.947430 6.223847 7.576549 8.563061 8.369571 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350327 3.701522 4.811676 5.527908 5.299260 47 H 4.010482 4.736434 5.665496 5.999400 5.443903 48 H 2.669619 3.181068 3.946566 4.291780 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409403 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886847 4.869235 0.000000 35 H 2.792341 7.124761 4.744674 3.536191 0.000000 36 H 7.799153 8.818188 8.532607 5.316177 5.198979 37 H 9.084515 8.445274 9.245011 5.701577 6.801166 38 H 11.008113 9.197417 10.888866 7.080187 8.937886 39 H 9.483503 7.405300 9.496152 5.052347 8.091736 40 H 7.155474 6.468757 7.561466 2.809101 5.629089 41 H 3.371488 5.128945 4.060093 3.180576 4.515075 42 H 3.388359 7.822340 4.617691 6.935595 6.025900 43 H 2.133850 7.911383 3.967268 6.558013 4.529554 44 H 2.788526 5.163078 2.713088 3.618785 2.592109 45 H 4.095022 4.590953 3.806558 2.511060 3.091580 46 H 4.293510 7.293231 6.157301 2.655534 3.062373 47 H 4.447100 8.529563 6.765450 3.931334 2.517695 48 H 3.119442 7.773445 5.643891 3.749566 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877223 10.190181 7.484680 5.566175 42 H 11.068922 12.228627 13.944415 11.701689 9.589303 43 H 9.644341 11.083468 13.086460 11.598467 9.273432 44 H 5.964869 7.004241 8.971393 8.267038 6.075232 45 H 4.825005 5.460589 7.270237 6.604271 4.538338 46 H 5.807135 6.867420 8.445327 6.357585 4.010973 47 H 5.388796 6.974139 8.871876 7.525327 5.128706 48 H 6.710649 8.108240 9.922747 8.076005 5.683255 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530338 6.492397 6.135801 4.755698 4.369866 47 H 4.901909 6.921628 6.028562 4.926376 4.844848 48 H 3.519746 5.195812 4.634683 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924486308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000020 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2050 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1279 224. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000009 -0.000004256 -0.000002113 2 9 -0.000001172 -0.000001819 -0.000000534 3 9 0.000001955 0.000004335 0.000001523 4 8 0.000000706 0.000001252 0.000000422 5 7 -0.000002809 0.000001110 0.000001387 6 7 -0.000002968 0.000001966 0.000001906 7 7 -0.000004085 0.000003188 0.000002768 8 7 0.000000735 -0.000001371 -0.000000877 9 7 0.000001199 0.000001511 0.000000376 10 6 -0.000003724 0.000003175 0.000002809 11 6 -0.000003506 0.000001812 0.000001981 12 6 -0.000002009 -0.000000396 0.000000442 13 6 0.000000004 0.000000066 0.000000052 14 6 0.000000919 -0.000001543 -0.000001036 15 6 0.000002866 -0.000001174 -0.000001474 16 6 0.000000602 -0.000002186 -0.000001244 17 6 0.000000046 -0.000003853 -0.000001892 18 6 0.000000446 -0.000002244 -0.000001274 19 6 0.000001054 0.000000913 0.000000095 20 6 0.000000583 -0.000001439 -0.000000910 21 6 -0.000000149 -0.000002230 -0.000001058 22 6 0.000000019 -0.000001475 -0.000000725 23 6 0.000000889 0.000000104 -0.000000226 24 6 0.000001601 0.000000912 -0.000000070 25 6 0.000001469 0.000000132 -0.000000374 26 6 0.000000237 0.000000644 0.000000245 27 6 0.000001029 0.000002240 0.000000783 28 6 0.000001182 0.000002805 0.000001024 29 6 0.000000589 0.000001863 0.000000727 30 6 -0.000000209 0.000000283 0.000000198 31 6 -0.000000365 -0.000000293 -0.000000014 32 1 -0.000004021 0.000004181 0.000003329 33 1 -0.000003451 0.000001303 0.000001745 34 1 0.000000693 0.000000860 0.000000166 35 1 0.000000306 -0.000002451 -0.000001312 36 1 -0.000000271 -0.000004844 -0.000002301 37 1 -0.000000889 -0.000003425 -0.000001411 38 1 -0.000000572 -0.000002077 -0.000000853 39 1 0.000002315 0.000002117 0.000000326 40 1 0.000002031 0.000000744 -0.000000253 41 1 0.000001496 0.000003028 0.000001018 42 1 0.000000733 0.000002357 0.000000934 43 1 -0.000000721 -0.000000517 -0.000000032 44 1 -0.000002577 -0.000001275 0.000000191 45 1 -0.000002171 -0.000000836 0.000000233 46 1 0.000003409 -0.000000189 -0.000001168 47 1 0.000003467 -0.000002252 -0.000002192 48 1 0.000003096 -0.000000760 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004844 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000023 Search for a local minimum. Step number 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 74 DE= -1.55D-11 DEPred=-2.74D-11 R= 5.65D-01 Trust test= 5.65D-01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00281 0.00329 0.00406 0.00695 Eigenvalues --- 0.01006 0.01073 0.01276 0.01317 0.01643 Eigenvalues --- 0.01679 0.01816 0.01928 0.02100 0.02105 Eigenvalues --- 0.02153 0.02161 0.02192 0.02200 0.02202 Eigenvalues --- 0.02210 0.02219 0.02226 0.02231 0.02240 Eigenvalues --- 0.02256 0.02266 0.02276 0.02294 0.02450 Eigenvalues --- 0.02487 0.02644 0.03035 0.03590 0.04578 Eigenvalues --- 0.04939 0.05060 0.05397 0.05567 0.05673 Eigenvalues --- 0.05768 0.05941 0.06546 0.06887 0.07219 Eigenvalues --- 0.07965 0.08271 0.08523 0.09539 0.12714 Eigenvalues --- 0.15167 0.15532 0.15919 0.15944 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16007 Eigenvalues --- 0.16014 0.16048 0.16150 0.16862 0.17421 Eigenvalues --- 0.18898 0.19795 0.21667 0.22027 0.22114 Eigenvalues --- 0.22848 0.22966 0.23451 0.23705 0.24190 Eigenvalues --- 0.24631 0.24815 0.24911 0.24963 0.24984 Eigenvalues --- 0.25256 0.25606 0.25972 0.26774 0.27712 Eigenvalues --- 0.28736 0.29252 0.29606 0.30628 0.31909 Eigenvalues --- 0.33194 0.33342 0.34267 0.34536 0.34593 Eigenvalues --- 0.34667 0.34719 0.34992 0.35382 0.35490 Eigenvalues --- 0.35515 0.35546 0.35574 0.35603 0.35694 Eigenvalues --- 0.35732 0.35906 0.36246 0.36324 0.37459 Eigenvalues --- 0.38542 0.39241 0.40376 0.42524 0.42681 Eigenvalues --- 0.43239 0.43736 0.45811 0.46083 0.46653 Eigenvalues --- 0.46930 0.47114 0.47443 0.47620 0.47976 Eigenvalues --- 0.48101 0.49204 0.50152 0.50891 0.52601 Eigenvalues --- 0.53265 0.54056 0.54610 0.56901 0.60080 Eigenvalues --- 0.64734 0.68198 1.29739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.14707437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56800388D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89790 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 -0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12152 0.00000 0.00000 0.00001 0.00001 3.12153 D3 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18403 -0.00000 0.00000 0.00001 0.00001 1.18404 D6 -0.93945 0.00000 0.00000 0.00001 0.00001 -0.93945 D7 -3.03588 0.00000 0.00000 0.00001 0.00001 -3.03587 D8 0.00764 0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 0.00000 0.00000 -0.00954 D11 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0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.697218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963148 7.935220 6.652524 2 9 0 -2.032127 10.792563 2.892824 3 9 0 2.331543 9.568314 -0.072458 4 8 0 1.107691 8.410899 4.417658 5 7 0 1.139583 11.153879 5.063903 6 7 0 2.169582 10.877945 5.888364 7 7 0 2.735960 12.511885 4.433110 8 7 0 -0.479087 7.355679 6.488459 9 7 0 3.707037 4.240112 12.055722 10 6 0 3.099814 11.716763 5.474167 11 6 0 1.497532 12.123488 4.200600 12 6 0 -0.086627 10.387392 5.130823 13 6 0 -0.046793 9.169964 4.171861 14 6 0 -1.327752 8.298840 4.358225 15 6 0 -1.293933 7.069423 3.440524 16 6 0 -1.458088 7.853055 5.791285 17 6 0 -2.195116 7.250846 8.028194 18 6 0 -0.874512 7.014115 7.766945 19 6 0 2.935979 4.712603 11.333145 20 6 0 0.108777 6.431312 8.698235 21 6 0 -0.140764 6.387448 10.075642 22 6 0 0.780824 5.822373 10.942783 23 6 0 1.975712 5.298419 10.436271 24 6 0 2.241131 5.346069 9.063882 25 6 0 1.310386 5.910208 8.204074 26 6 0 0.049448 9.668486 2.734892 27 6 0 1.164461 9.370401 1.952914 28 6 0 1.249249 9.868025 0.661425 29 6 0 0.262432 10.663473 0.101312 30 6 0 -0.854617 10.967645 0.872850 31 6 0 -0.938852 10.468359 2.161504 32 1 0 4.072589 11.761413 5.942231 33 1 0 0.829864 12.506557 3.440788 34 1 0 1.008742 8.009123 5.298374 35 1 0 -2.196725 8.914554 4.111018 36 1 0 -2.751911 7.043217 8.929652 37 1 0 -1.053394 6.814302 10.477935 38 1 0 0.587632 5.791390 12.009059 39 1 0 3.170227 4.940101 8.680016 40 1 0 1.505406 5.945542 7.138528 41 1 0 1.961442 8.760589 2.358353 42 1 0 0.373066 11.032130 -0.911281 43 1 0 -1.659549 11.585377 0.492319 44 1 0 -0.930285 11.037346 4.891351 45 1 0 -0.179721 10.045060 6.163223 46 1 0 -0.401010 6.477156 3.649900 47 1 0 -2.177288 6.448379 3.604676 48 1 0 -1.274168 7.375574 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813165 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668258 4.225624 4.795682 0.000000 5 N 5.451228 3.860555 5.506087 2.818260 0.000000 6 N 5.965609 5.160903 6.105143 3.062173 1.347877 7 N 7.638815 5.297471 5.397064 4.412435 2.188721 8 N 2.556041 5.210825 7.472685 2.814173 4.367582 9 N 9.345573 12.642441 13.318201 9.082515 10.162554 10 C 7.242106 5.818444 5.997593 4.001687 2.080302 11 C 6.591751 3.992510 5.048120 3.739306 1.346685 12 C 4.074690 2.992954 5.795909 2.416924 1.447609 13 C 4.022861 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976945 5.884977 2.438744 3.838876 15 C 3.721939 3.834929 5.632901 2.919271 5.023957 16 C 1.735999 4.167890 7.189360 2.963320 4.262912 17 C 1.717763 6.240381 9.564615 5.028940 5.927976 18 C 2.540230 6.274854 8.846409 4.134956 5.338600 19 C 8.191043 11.527663 12.410925 8.052577 9.166268 20 C 3.985398 7.570124 9.576352 4.820781 6.047608 21 C 4.698850 8.635692 10.918523 6.137246 7.033895 22 C 6.073531 9.870022 11.737646 7.027416 7.944488 23 C 6.757352 10.156377 11.348657 6.831157 7.990485 24 C 6.293082 9.273996 10.065200 5.680253 7.137499 25 C 4.977055 7.951048 9.106343 4.542190 6.114403 26 C 5.237155 2.370959 3.619282 2.352255 2.969693 27 C 6.417417 3.622727 2.345928 2.645530 3.586038 28 C 7.574516 4.074474 1.341556 4.031444 4.587729 29 C 7.795263 3.615827 2.347506 4.941598 5.063320 30 C 6.859019 2.344670 3.606016 4.790957 4.645046 31 C 5.539298 1.354691 4.061545 3.675827 3.635072 32 H 8.040266 6.892396 6.634562 4.726615 3.121391 33 H 6.752726 3.380685 4.819876 4.219701 2.135455 34 H 4.197034 4.772955 5.746888 0.973076 3.156198 35 H 2.829444 2.244550 6.199523 3.356615 4.129591 36 H 2.454710 7.142757 10.642162 6.093043 6.854581 37 H 4.420111 8.620811 11.417231 6.629206 7.276868 38 H 6.774696 10.722901 12.777693 8.047463 8.791821 39 H 7.120376 9.736909 9.936274 5.870961 7.470663 40 H 4.915587 7.350766 8.112047 3.693142 5.618244 41 H 6.585797 4.512556 2.588095 2.256526 3.704495 42 H 8.827929 4.507056 2.584959 5.983988 6.025380 43 H 7.278128 2.555346 4.507364 5.757015 5.377798 44 H 4.105782 2.295231 6.118576 3.357970 2.080315 45 H 3.526798 3.832190 6.739247 2.715678 2.044149 46 H 4.207880 4.675087 5.556802 2.570018 5.122945 47 H 3.481042 4.404514 6.601884 3.911971 5.939083 48 H 4.616987 3.535672 4.887085 3.293599 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447687 6.414627 0.000000 9 N 9.190261 11.290236 7.630518 0.000000 10 C 1.319282 1.359562 5.732048 9.979273 0.000000 11 C 2.202630 1.318566 5.645646 11.346033 2.086793 12 C 2.430019 3.601009 3.344919 10.006756 3.469656 13 C 3.282667 4.356650 2.974077 10.027459 4.252448 14 C 4.607001 5.853982 2.479452 10.053548 5.703583 15 C 5.700236 6.844388 3.167936 10.355497 6.711071 16 C 4.724338 6.413998 1.300721 8.886790 5.983583 17 C 6.065089 8.057212 2.307928 7.753767 7.382665 18 C 5.265430 7.373969 1.381142 6.861435 6.570159 19 C 8.261020 10.415339 6.489955 1.157538 9.133057 20 C 5.649322 7.878245 2.466404 5.387165 6.875821 21 C 6.560149 8.810360 3.730927 4.830874 7.750904 22 C 7.282486 9.536664 4.876414 3.507835 8.368232 23 C 7.200844 9.415413 5.083658 2.596174 8.190313 24 C 6.378925 8.546217 4.250991 3.510431 7.362685 25 C 5.547895 7.735281 2.869657 4.834082 6.661121 26 C 3.987749 4.264529 4.440461 11.389604 4.582990 27 C 4.332520 4.299989 5.227956 11.612549 4.652981 28 C 5.402578 4.840032 6.576728 12.943884 5.477674 29 C 6.096982 5.319722 7.230975 14.001171 6.166662 30 C 5.857407 5.287001 6.687480 13.824797 6.113168 31 C 4.870278 4.779166 5.350018 12.580575 5.370574 32 H 2.098774 2.151100 6.358193 9.699401 1.080449 33 H 3.230766 2.148938 6.126434 12.281259 3.148186 34 H 3.150520 4.899676 2.014181 8.194387 4.260291 35 H 5.106712 6.113584 3.321536 10.946376 6.145232 36 H 6.940869 8.957787 3.350043 7.703747 8.247732 37 H 6.925672 9.130255 4.066797 5.637160 8.143768 38 H 8.114093 10.352554 5.836259 3.484154 9.172018 39 H 6.637213 8.692336 4.894429 3.489060 7.497037 40 H 5.131534 7.207663 2.519780 5.651058 6.214437 41 H 4.121589 4.356227 4.998772 10.840700 4.443326 42 H 7.034659 6.027890 8.306540 15.012996 6.976949 43 H 6.654323 5.975679 7.432196 14.712765 6.891125 44 H 3.260157 3.978140 4.038441 10.910333 4.128314 45 H 2.507682 4.192816 2.725467 9.139248 3.744962 46 H 5.566472 6.846309 2.972426 9.619681 6.560274 47 H 6.612985 7.848083 3.467460 10.531946 7.687566 48 H 6.029051 6.828491 4.172795 11.314944 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333027 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823535 3.914539 2.549997 1.534531 0.000000 16 C 5.431626 2.956345 2.519630 1.506444 2.483366 17 C 7.213097 4.762185 4.813482 3.913986 4.678863 18 C 6.667165 4.353033 4.272871 3.670874 4.347055 19 C 10.385738 8.933542 8.947010 8.926926 9.259601 20 C 7.386354 5.330589 5.292681 4.938316 5.478896 21 C 8.372711 6.360324 6.527316 6.144202 6.769024 22 C 9.256066 7.441153 7.598467 7.344072 7.883124 23 C 9.257096 7.635357 7.636899 7.540427 7.922595 24 C 8.374835 6.804583 6.617299 6.602953 6.862127 25 C 7.393759 5.607289 5.359728 5.239836 5.551365 26 C 3.205040 2.505160 1.524030 2.531367 3.009605 27 C 3.569667 3.563509 2.535950 3.625588 3.681193 28 C 4.204108 4.693593 3.806596 4.771750 4.692903 29 C 4.523415 5.049162 4.346903 5.122644 5.146825 30 C 4.235859 4.365414 3.842878 4.415225 4.688506 31 C 3.582364 3.090258 2.554042 3.111854 3.648937 32 H 3.129744 4.454817 5.178719 6.607736 7.554659 33 H 1.081590 2.861299 3.526449 4.816833 5.837203 34 H 4.286260 2.623751 1.931512 2.535157 3.104344 35 H 4.894161 2.767990 2.165905 1.093312 2.160812 36 H 8.138234 5.719996 5.871737 4.950027 5.679517 37 H 8.608113 6.503323 6.806537 6.303172 7.046140 38 H 10.094326 8.299879 8.557974 8.275945 8.865294 39 H 8.629260 7.271646 6.968817 7.084548 7.205207 40 H 6.840943 5.127912 4.648369 4.614638 4.772278 41 H 3.862405 3.811516 2.736678 3.877047 3.824735 42 H 5.346664 6.093769 5.429759 6.175059 6.117201 43 H 4.899803 5.042318 4.687668 5.084943 5.405501 44 H 2.747933 1.091580 2.187542 2.818088 4.240466 45 H 3.314352 1.091654 2.179216 2.761390 4.184372 46 H 5.982374 4.193079 2.765706 2.163124 1.091755 47 H 6.787215 4.713365 3.502533 2.171118 1.092226 48 H 5.787527 4.240468 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486658 3.723963 1.399860 26 C 3.861346 6.237155 5.763761 10.335512 6.785593 27 C 4.890112 7.258671 6.596397 10.621775 7.433174 28 C 6.140459 8.542983 7.946293 11.971176 8.814873 29 C 6.575290 8.973351 8.565768 12.989026 9.583417 30 C 5.852850 8.173768 7.947285 12.763697 9.096323 31 C 4.503857 6.807983 6.584596 11.500523 7.753974 32 H 6.773953 7.998787 7.095085 8.946484 7.191478 33 H 5.693385 7.603768 7.196349 11.290294 8.066555 34 H 2.520430 4.276869 3.260449 7.141411 3.854669 35 H 2.120298 4.255843 4.327323 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071586 4.650640 2.671213 3.405930 39 H 6.184768 5.878037 4.636286 2.673148 3.405366 40 H 3.773058 4.023579 2.683424 4.600162 2.149239 41 H 4.929688 7.190507 6.351824 9.893574 7.003713 42 H 7.640945 10.040313 9.644299 14.015382 10.657400 43 H 6.484587 8.710018 8.627451 13.633687 9.850301 44 H 3.350846 5.077122 4.945557 9.820748 6.065276 45 H 2.564653 3.917597 3.498754 8.054240 4.423651 46 H 2.756092 4.794463 4.178827 8.560456 5.074216 47 H 2.696595 4.495752 4.397927 9.428025 5.583074 48 H 3.437422 5.712144 5.401731 10.235134 6.524626 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042886 9.093788 9.061966 7.971379 6.754744 27 C 8.751020 9.672303 9.444920 8.241380 7.146414 28 C 10.132820 11.058619 10.814651 9.593394 8.518193 29 C 10.859753 11.884548 11.769899 10.607436 9.452327 30 C 10.304328 11.425938 11.472137 10.405709 9.165793 31 C 8.940042 10.082327 10.183061 9.164768 7.896104 32 H 7.982289 8.432879 8.146385 7.365840 6.854364 33 H 9.077824 10.047917 10.109748 9.213221 8.150559 34 H 5.174310 6.057489 5.889052 4.773855 3.597155 35 H 6.796322 8.068482 8.396100 7.547154 6.170821 36 H 2.925989 4.245394 5.259719 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343118 9.149831 8.788606 7.530026 6.536130 42 H 11.939413 12.954794 12.814479 11.632921 10.497731 43 H 11.007509 12.181127 12.313535 11.296724 10.024930 44 H 7.008693 8.169680 8.492717 7.736830 6.502483 45 H 5.355994 6.449646 6.740581 6.029500 4.845874 46 H 6.431636 7.416982 7.286499 6.129558 4.898041 47 H 6.784139 7.936632 8.077160 7.109180 5.797237 48 H 7.829234 8.930206 8.920988 7.809488 6.527293 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554550 5.485326 6.280373 7.059682 7.113794 33 H 3.026877 3.487291 3.855203 3.856298 3.435118 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739969 4.020297 4.968253 5.018358 4.062286 36 H 7.287984 8.332385 9.610016 10.006604 9.160400 37 H 8.325704 9.172160 10.535239 11.145484 10.466491 38 H 10.066364 10.689626 12.075822 12.870019 12.364823 39 H 8.212270 8.300877 9.605852 10.714776 10.652817 40 H 5.947448 6.223866 7.576566 8.563076 8.369585 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950438 4.019818 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350334 3.701530 4.811686 5.527918 5.299269 47 H 4.010483 4.736436 5.665498 5.999402 5.443905 48 H 2.669620 3.181066 3.946566 4.291784 3.922665 31 32 33 34 35 31 C 0.000000 32 H 6.409401 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436318 4.886859 4.869243 0.000000 35 H 2.792339 7.124764 4.744674 3.536190 0.000000 36 H 7.799141 8.818156 8.532574 5.316170 5.198978 37 H 9.084507 8.445249 9.244991 5.701566 6.801169 38 H 11.008112 9.197419 10.888866 7.080181 8.937889 39 H 9.483520 7.405405 9.496213 5.052367 8.091737 40 H 7.155490 6.468842 7.561518 2.809130 5.629088 41 H 3.371488 5.128944 4.060099 3.180576 4.515074 42 H 3.388359 7.822337 4.617695 6.935595 6.025898 43 H 2.133850 7.911380 3.967268 6.558013 4.529551 44 H 2.788527 5.163078 2.713086 3.618789 2.592110 45 H 4.095023 4.590953 3.806557 2.511065 3.091584 46 H 4.293517 7.293233 6.157309 2.655521 3.062374 47 H 4.447101 8.529564 6.765452 3.931326 2.517694 48 H 3.119448 7.773442 5.643895 3.749552 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309662 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747395 4.295793 4.958643 2.481678 0.000000 41 H 8.267226 8.877211 10.190173 7.484699 5.566196 42 H 11.068915 12.228618 13.944410 11.701705 9.589317 43 H 9.644328 11.083461 13.086459 11.598483 9.273445 44 H 5.964836 7.004226 8.971393 8.267078 6.075267 45 H 4.824972 5.460571 7.270236 6.604317 4.538383 46 H 5.807146 6.867411 8.445308 6.357543 4.010931 47 H 5.388821 6.974146 8.871869 7.525284 5.128664 48 H 6.710663 8.108238 9.922736 8.075971 5.683224 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947209 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530345 6.492407 6.135810 4.755698 4.369862 47 H 4.901910 6.921629 6.028564 4.926375 4.844848 48 H 3.519741 5.195816 4.634691 4.446660 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367028 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922780062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000023 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1283 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3123 1513. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000109 -0.000004321 -0.000002070 2 9 -0.000001153 -0.000001801 -0.000000527 3 9 0.000001964 0.000004310 0.000001518 4 8 0.000000766 0.000001290 0.000000371 5 7 -0.000002790 0.000001006 0.000001621 6 7 -0.000003104 0.000002075 0.000001783 7 7 -0.000003794 0.000003164 0.000002886 8 7 0.000000804 -0.000001121 -0.000000836 9 7 0.000001227 0.000001570 0.000000400 10 6 -0.000003753 0.000003206 0.000002691 11 6 -0.000003583 0.000001683 0.000001999 12 6 -0.000001867 -0.000000222 0.000000449 13 6 -0.000000084 -0.000000099 -0.000000021 14 6 0.000000901 -0.000001444 -0.000001082 15 6 0.000002798 -0.000001152 -0.000001457 16 6 0.000000766 -0.000002349 -0.000001221 17 6 -0.000000069 -0.000004002 -0.000001925 18 6 0.000000437 -0.000002175 -0.000001368 19 6 0.000000808 0.000001002 -0.000000138 20 6 0.000000532 -0.000001439 -0.000000857 21 6 -0.000000176 -0.000002281 -0.000000924 22 6 0.000000138 -0.000001579 -0.000000784 23 6 0.000001023 0.000000048 -0.000000148 24 6 0.000001675 0.000000921 0.000000181 25 6 0.000001551 0.000000129 -0.000000431 26 6 0.000000227 0.000000674 0.000000246 27 6 0.000001011 0.000002212 0.000000798 28 6 0.000001178 0.000002826 0.000000965 29 6 0.000000585 0.000001859 0.000000763 30 6 -0.000000215 0.000000292 0.000000245 31 6 -0.000000386 -0.000000263 -0.000000090 32 1 -0.000004057 0.000004157 0.000003296 33 1 -0.000003535 0.000001370 0.000001663 34 1 0.000000668 0.000000828 0.000000234 35 1 0.000000337 -0.000002429 -0.000001303 36 1 -0.000000290 -0.000004869 -0.000002315 37 1 -0.000000915 -0.000003480 -0.000001435 38 1 -0.000000616 -0.000002102 -0.000000895 39 1 0.000002297 0.000002205 0.000000312 40 1 0.000002051 0.000000791 -0.000000281 41 1 0.000001504 0.000002991 0.000001013 42 1 0.000000738 0.000002366 0.000000929 43 1 -0.000000694 -0.000000502 -0.000000023 44 1 -0.000002632 -0.000001266 0.000000203 45 1 -0.000002178 -0.000000882 0.000000251 46 1 0.000003440 -0.000000204 -0.000001151 47 1 0.000003488 -0.000002244 -0.000002191 48 1 0.000003082 -0.000000746 -0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004869 RMS 0.000001840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000109 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 75 DE= -2.59D-11 DEPred=-6.70D-12 R= 3.87D+00 Trust test= 3.87D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00081 0.00280 0.00333 0.00388 0.00691 Eigenvalues --- 0.00990 0.01100 0.01286 0.01412 0.01641 Eigenvalues --- 0.01704 0.01821 0.01934 0.02098 0.02103 Eigenvalues --- 0.02152 0.02161 0.02191 0.02200 0.02205 Eigenvalues --- 0.02208 0.02220 0.02227 0.02233 0.02238 Eigenvalues --- 0.02252 0.02267 0.02277 0.02298 0.02453 Eigenvalues --- 0.02488 0.02696 0.03036 0.03621 0.04525 Eigenvalues --- 0.04931 0.05012 0.05437 0.05569 0.05673 Eigenvalues --- 0.05782 0.05965 0.06548 0.07015 0.07377 Eigenvalues --- 0.08143 0.08266 0.08733 0.09621 0.12748 Eigenvalues --- 0.15141 0.15506 0.15932 0.15953 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16031 0.16042 0.16177 0.16903 0.17250 Eigenvalues --- 0.18904 0.20254 0.21642 0.22020 0.22162 Eigenvalues --- 0.22729 0.22996 0.23482 0.23791 0.24307 Eigenvalues --- 0.24655 0.24844 0.24916 0.24978 0.24992 Eigenvalues --- 0.25246 0.25766 0.26044 0.26879 0.27745 Eigenvalues --- 0.29184 0.29291 0.29815 0.30709 0.32101 Eigenvalues --- 0.33308 0.33724 0.34271 0.34549 0.34612 Eigenvalues --- 0.34693 0.34732 0.35020 0.35399 0.35491 Eigenvalues --- 0.35525 0.35548 0.35580 0.35601 0.35704 Eigenvalues --- 0.35741 0.35970 0.36316 0.36373 0.37609 Eigenvalues --- 0.38637 0.39187 0.40417 0.42543 0.42624 Eigenvalues --- 0.43259 0.44014 0.45811 0.46069 0.46669 Eigenvalues --- 0.46948 0.47183 0.47441 0.47688 0.48049 Eigenvalues --- 0.48154 0.49664 0.50365 0.51010 0.52524 Eigenvalues --- 0.53289 0.54205 0.54637 0.57127 0.60102 Eigenvalues --- 0.64756 0.68894 1.29845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.81691383D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16249 0.83751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 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2.78619 R32 2.71863 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.788726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963162 7.935184 6.652513 2 9 0 -2.032123 10.792576 2.892832 3 9 0 2.331532 9.568307 -0.072464 4 8 0 1.107685 8.410889 4.417652 5 7 0 1.139596 11.153866 5.063907 6 7 0 2.169593 10.877923 5.888367 7 7 0 2.735983 12.511859 4.433113 8 7 0 -0.479089 7.355686 6.488460 9 7 0 3.707050 4.240156 12.055732 10 6 0 3.099831 11.716733 5.474169 11 6 0 1.497551 12.123473 4.200604 12 6 0 -0.086620 10.387387 5.130825 13 6 0 -0.046796 9.169962 4.171861 14 6 0 -1.327758 8.298845 4.358225 15 6 0 -1.293952 7.069433 3.440517 16 6 0 -1.458093 7.853051 5.791283 17 6 0 -2.195127 7.250812 8.028182 18 6 0 -0.874517 7.014106 7.766941 19 6 0 2.935989 4.712638 11.333153 20 6 0 0.108775 6.431313 8.698233 21 6 0 -0.140777 6.387433 10.075639 22 6 0 0.780816 5.822369 10.942782 23 6 0 1.975718 5.298442 10.436276 24 6 0 2.241148 5.346109 9.063889 25 6 0 1.310399 5.910237 8.204078 26 6 0 0.049445 9.668487 2.734892 27 6 0 1.164454 9.370396 1.952910 28 6 0 1.249242 9.868023 0.661423 29 6 0 0.262430 10.663479 0.101314 30 6 0 -0.854617 10.967656 0.872856 31 6 0 -0.938851 10.468367 2.161509 32 1 0 4.072607 11.761376 5.942233 33 1 0 0.829886 12.506547 3.440793 34 1 0 1.008738 8.009118 5.298371 35 1 0 -2.196729 8.914566 4.111025 36 1 0 -2.751925 7.043166 8.929635 37 1 0 -1.053418 6.814266 10.477927 38 1 0 0.587615 5.791373 12.009056 39 1 0 3.170255 4.940163 8.680028 40 1 0 1.505428 5.945584 7.138535 41 1 0 1.961432 8.760579 2.358346 42 1 0 0.373063 11.032138 -0.911278 43 1 0 -1.659545 11.585395 0.492328 44 1 0 -0.930274 11.037348 4.891356 45 1 0 -0.179716 10.045053 6.163224 46 1 0 -0.401031 6.477161 3.649883 47 1 0 -2.177309 6.448391 3.604672 48 1 0 -1.274193 7.375589 2.392154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813182 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668264 4.225624 4.795681 0.000000 5 N 5.451257 3.860556 5.506088 2.818259 0.000000 6 N 5.965635 5.160904 6.105147 3.062173 1.347877 7 N 7.638844 5.297474 5.397064 4.412431 2.188721 8 N 2.556041 5.210822 7.472683 2.814170 4.367569 9 N 9.345573 12.642431 13.318197 9.082509 10.162521 10 C 7.242133 5.818446 5.997596 4.001684 2.080302 11 C 6.591781 3.992512 5.048118 3.739302 1.346685 12 C 4.074718 2.992954 5.795909 2.416925 1.447609 13 C 4.022872 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721922 3.834925 5.632898 2.919274 5.023957 16 C 1.735999 4.167893 7.189359 2.963320 4.262914 17 C 1.717763 6.240392 9.564617 5.028944 5.927996 18 C 2.540231 6.274856 8.846409 4.134956 5.338600 19 C 8.191042 11.527654 12.410922 8.052572 9.166237 20 C 3.985398 7.570122 9.576351 4.820779 6.047596 21 C 4.698849 8.635693 10.918528 6.137250 7.033896 22 C 6.073530 9.870020 11.737650 7.027418 7.944480 23 C 6.757352 10.156370 11.348654 6.831152 7.990459 24 C 6.293082 9.273985 10.065191 5.680241 7.137459 25 C 4.977056 7.951039 9.106335 4.542177 6.114368 26 C 5.237164 2.370959 3.619282 2.352255 2.969695 27 C 6.417422 3.622727 2.345928 2.645530 3.586039 28 C 7.574521 4.074474 1.341556 4.031444 4.587731 29 C 7.795270 3.615827 2.347506 4.941598 5.063321 30 C 6.859029 2.344670 3.606016 4.790957 4.645047 31 C 5.539310 1.354691 4.061545 3.675828 3.635074 32 H 8.040291 6.892398 6.634566 4.726613 3.121391 33 H 6.752756 3.380688 4.819872 4.219697 2.135455 34 H 4.197041 4.772954 5.746888 0.973076 3.156190 35 H 2.829446 2.244551 6.199525 3.356615 4.129590 36 H 2.454710 7.142771 10.642163 6.093049 6.854607 37 H 4.420110 8.620817 11.417240 6.629216 7.276885 38 H 6.774696 10.722901 12.777699 8.047469 8.791821 39 H 7.120377 9.736894 9.936261 5.870944 7.470610 40 H 4.915589 7.350754 8.112032 3.693119 5.618195 41 H 6.585800 4.512556 2.588095 2.256525 3.704496 42 H 8.827936 4.507056 2.584959 5.983988 6.025381 43 H 7.278140 2.555346 4.507364 5.757015 5.377800 44 H 4.105816 2.295231 6.118576 3.357970 2.080315 45 H 3.526829 3.832189 6.739247 2.715679 2.044149 46 H 4.207865 4.675082 5.556793 2.570019 5.122944 47 H 3.481013 4.404513 6.601882 3.911971 5.939083 48 H 4.616970 3.535665 4.887086 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447671 6.414613 0.000000 9 N 9.190219 11.290189 7.630519 0.000000 10 C 1.319282 1.359562 5.732032 9.979223 0.000000 11 C 2.202630 1.318566 5.645634 11.345995 2.086793 12 C 2.430019 3.601009 3.344909 10.006734 3.469656 13 C 3.282667 4.356648 2.974072 10.027451 4.252448 14 C 4.606999 5.853981 2.479453 10.053550 5.703582 15 C 5.700237 6.844386 3.167948 10.355518 6.711071 16 C 4.724339 6.413999 1.300721 8.886790 5.983583 17 C 6.065107 8.057232 2.307928 7.753767 7.382684 18 C 5.265427 7.373968 1.381142 6.861435 6.570155 19 C 8.260981 10.415297 6.489955 1.157538 9.133011 20 C 5.649306 7.878230 2.466404 5.387165 6.875803 21 C 6.560149 8.810359 3.730928 4.830874 7.750903 22 C 7.282475 9.536653 4.876414 3.507834 8.368220 23 C 7.200810 9.415378 5.083659 2.596174 8.190274 24 C 6.378874 8.546164 4.250992 3.510431 7.362628 25 C 5.547850 7.735236 2.869658 4.834082 6.661071 26 C 3.987751 4.264528 4.440458 11.389596 4.582991 27 C 4.332523 4.299988 5.227954 11.612543 4.652982 28 C 5.402581 4.840032 6.576726 12.943879 5.477676 29 C 6.096986 5.319723 7.230973 14.001164 6.166665 30 C 5.857410 5.287003 6.687478 13.824789 6.113171 31 C 4.870280 4.779168 5.350015 12.580567 5.370576 32 H 2.098774 2.151100 6.358176 9.699343 1.080449 33 H 3.230766 2.148938 6.126423 12.281225 3.148186 34 H 3.150511 4.899666 2.014178 8.194382 4.260280 35 H 5.106709 6.113584 3.321534 10.946374 6.145230 36 H 6.940894 8.957814 3.350043 7.703747 8.247758 37 H 6.925689 9.130274 4.066797 5.637160 8.143787 38 H 8.114092 10.352552 5.836259 3.484154 9.172016 39 H 6.637144 8.692264 4.894429 3.489060 7.496959 40 H 5.131472 7.207603 2.519780 5.651058 6.214371 41 H 4.121592 4.356224 4.998770 10.840696 4.443327 42 H 7.034662 6.027892 8.306538 15.012989 6.976953 43 H 6.654325 5.975683 7.432194 14.712756 6.891128 44 H 3.260157 3.978141 4.038433 10.910311 4.128315 45 H 2.507682 4.192817 2.725454 9.139225 3.744961 46 H 5.566473 6.846304 2.972443 9.619710 6.560272 47 H 6.612985 7.848082 3.467473 10.531971 7.687565 48 H 6.029055 6.828491 4.172805 11.314966 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956349 2.519632 1.506445 2.483365 17 C 7.213117 4.762204 4.813490 3.913986 4.678855 18 C 6.667165 4.353035 4.272872 3.670875 4.347060 19 C 10.385703 8.933522 8.947002 8.926928 9.259621 20 C 7.386342 5.330582 5.292678 4.938317 5.478907 21 C 8.372712 6.360326 6.527319 6.144204 6.769031 22 C 9.256057 7.441148 7.598467 7.344073 7.883135 23 C 9.257067 7.635339 7.636892 7.540429 7.922613 24 C 8.374792 6.804556 6.617286 6.602955 6.862149 25 C 7.393722 5.607265 5.359716 5.239838 5.551386 26 C 3.205039 2.505160 1.524030 2.531367 3.009602 27 C 3.569665 3.563509 2.535950 3.625588 3.681191 28 C 4.204106 4.693594 3.806596 4.771750 4.692900 29 C 4.523415 5.049163 4.346903 5.122644 5.146821 30 C 4.235861 4.365414 3.842878 4.415226 4.688502 31 C 3.582365 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178718 6.607734 7.554658 33 H 1.081590 2.861299 3.526448 4.816832 5.837200 34 H 4.286251 2.623747 1.931511 2.535159 3.104353 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138261 5.720019 5.871746 4.950027 5.679506 37 H 8.608130 6.503337 6.806546 6.303173 7.046141 38 H 10.094325 8.299880 8.557977 8.275946 8.865303 39 H 8.629201 7.271611 6.968800 7.084550 7.205234 40 H 6.840892 5.127878 4.648351 4.614640 4.772305 41 H 3.862403 3.811517 2.736678 3.877046 3.824734 42 H 5.346664 6.093769 5.429759 6.175059 6.117197 43 H 4.899805 5.042318 4.687669 5.084944 5.405496 44 H 2.747934 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982369 4.193079 2.765704 2.163124 1.091755 47 H 6.787214 4.713365 3.502533 2.171118 1.092226 48 H 5.787525 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237161 5.763762 10.335505 6.785591 27 C 4.890112 7.258675 6.596397 10.621770 7.433172 28 C 6.140460 8.542987 7.946293 11.971171 8.814872 29 C 6.575291 8.973356 8.565769 12.989020 9.583416 30 C 5.852852 8.173775 7.947286 12.763689 9.096321 31 C 4.503859 6.807991 6.584597 11.500516 7.753972 32 H 6.773952 7.998804 7.095080 8.946431 7.191458 33 H 5.693389 7.603789 7.196350 11.290263 8.066545 34 H 2.520431 4.276874 3.260450 7.141405 3.854668 35 H 2.120298 4.255843 4.327322 9.806127 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773059 4.023580 2.683425 4.600161 2.149240 41 H 4.929687 7.190509 6.351824 9.893571 7.003712 42 H 7.640946 10.040318 9.644300 14.015376 10.657399 43 H 6.484589 8.710026 8.627452 13.633679 9.850299 44 H 3.350852 5.077144 4.945561 9.820728 6.065270 45 H 2.564656 3.917619 3.498756 8.054218 4.423643 46 H 2.756094 4.794457 4.178835 8.560484 5.074233 47 H 2.696592 4.495736 4.397929 9.428047 5.583085 48 H 3.437422 5.712136 5.401735 10.235155 6.524637 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042889 9.093789 9.061960 7.971369 6.754735 27 C 8.751023 9.672305 9.444917 8.241370 7.146405 28 C 10.132824 11.058621 10.814647 9.593385 8.518184 29 C 10.859756 11.884549 11.769894 10.607427 9.452319 30 C 10.304330 11.425938 11.472131 10.405700 9.165784 31 C 8.940044 10.082327 10.183055 9.164757 7.896095 32 H 7.982287 8.432864 8.146341 7.365774 6.854310 33 H 9.077826 10.047910 10.109723 9.213184 8.150527 34 H 5.174314 6.057491 5.889047 4.773843 3.597142 35 H 6.796320 8.068480 8.396099 7.547152 6.170820 36 H 2.925988 4.245394 5.259719 5.275301 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149835 8.788603 7.530017 6.536120 42 H 11.939416 12.954795 12.814474 11.632912 10.497723 43 H 11.007511 12.181126 12.313529 11.296714 10.024922 44 H 7.008695 8.169676 8.492701 7.736806 6.502462 45 H 5.355996 6.449640 6.740562 6.029471 4.845847 46 H 6.431650 7.417000 7.286525 6.129588 4.898069 47 H 6.784143 7.936641 8.077180 7.109208 5.797262 48 H 7.829241 8.930218 8.921006 7.809511 6.527314 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554552 5.485328 6.280376 7.059685 7.113797 33 H 3.026875 3.487287 3.855200 3.856296 3.435118 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018360 4.062288 36 H 7.287991 8.332389 9.610020 10.006610 9.160409 37 H 8.325712 9.172168 10.535247 11.145492 10.466498 38 H 10.066368 10.689632 12.075828 12.870023 12.364825 39 H 8.212255 8.300862 9.605838 10.714762 10.652802 40 H 5.947433 6.223849 7.576552 8.563063 8.369573 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350328 3.701523 4.811678 5.527909 5.299261 47 H 4.010482 4.736434 5.665496 5.999400 5.443904 48 H 2.669619 3.181067 3.946566 4.291780 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409404 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886849 4.869236 0.000000 35 H 2.792341 7.124761 4.744675 3.536191 0.000000 36 H 7.799151 8.818181 8.532602 5.316176 5.198979 37 H 9.084514 8.445268 9.245008 5.701575 6.801166 38 H 11.008113 9.197416 10.888866 7.080186 8.937886 39 H 9.483505 7.405316 9.496161 5.052350 8.091736 40 H 7.155477 6.468770 7.561474 2.809106 5.629089 41 H 3.371488 5.128946 4.060094 3.180576 4.515075 42 H 3.388359 7.822341 4.617693 6.935595 6.025900 43 H 2.133850 7.911384 3.967270 6.558013 4.529554 44 H 2.788526 5.163078 2.713087 3.618786 2.592109 45 H 4.095022 4.590953 3.806558 2.511061 3.091580 46 H 4.293511 7.293231 6.157302 2.655532 3.062373 47 H 4.447100 8.529563 6.765451 3.931333 2.517695 48 H 3.119443 7.773445 5.643892 3.749564 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877221 10.190179 7.484683 5.566178 42 H 11.068921 12.228626 13.944414 11.701692 9.589305 43 H 9.644339 11.083467 13.086460 11.598469 9.273434 44 H 5.964864 7.004239 8.971394 8.267045 6.075238 45 H 4.824999 5.460587 7.270237 6.604279 4.538346 46 H 5.807137 6.867418 8.445324 6.357578 4.010966 47 H 5.388800 6.974140 8.871874 7.525319 5.128699 48 H 6.710652 8.108239 9.922745 8.076000 5.683250 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530339 6.492398 6.135802 4.755698 4.369865 47 H 4.901909 6.921628 6.028562 4.926376 4.844847 48 H 3.519745 5.195812 4.634684 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924203621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000018 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1432 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1356 715. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000060 -0.000004245 -0.000002108 2 9 -0.000001171 -0.000001823 -0.000000537 3 9 0.000001964 0.000004336 0.000001522 4 8 0.000000727 0.000001289 0.000000397 5 7 -0.000002863 0.000001125 0.000001355 6 7 -0.000002939 0.000001950 0.000001960 7 7 -0.000004114 0.000003162 0.000002817 8 7 0.000000761 -0.000001335 -0.000000941 9 7 0.000001211 0.000001508 0.000000388 10 6 -0.000003706 0.000003222 0.000002747 11 6 -0.000003423 0.000001823 0.000001953 12 6 -0.000002010 -0.000000406 0.000000430 13 6 -0.000000008 0.000000029 0.000000001 14 6 0.000000878 -0.000001537 -0.000001011 15 6 0.000002842 -0.000001159 -0.000001465 16 6 0.000000533 -0.000002194 -0.000001324 17 6 -0.000000004 -0.000003863 -0.000001911 18 6 0.000000420 -0.000002262 -0.000001153 19 6 0.000001007 0.000000937 0.000000051 20 6 0.000000586 -0.000001434 -0.000000909 21 6 -0.000000162 -0.000002220 -0.000001032 22 6 0.000000038 -0.000001483 -0.000000728 23 6 0.000000928 0.000000078 -0.000000204 24 6 0.000001619 0.000000894 -0.000000028 25 6 0.000001478 0.000000127 -0.000000384 26 6 0.000000252 0.000000663 0.000000245 27 6 0.000001008 0.000002251 0.000000794 28 6 0.000001183 0.000002799 0.000001027 29 6 0.000000590 0.000001860 0.000000728 30 6 -0.000000224 0.000000283 0.000000204 31 6 -0.000000352 -0.000000298 -0.000000004 32 1 -0.000004049 0.000004172 0.000003319 33 1 -0.000003457 0.000001292 0.000001753 34 1 0.000000700 0.000000841 0.000000202 35 1 0.000000329 -0.000002465 -0.000001304 36 1 -0.000000265 -0.000004845 -0.000002302 37 1 -0.000000889 -0.000003425 -0.000001414 38 1 -0.000000580 -0.000002073 -0.000000854 39 1 0.000002310 0.000002122 0.000000319 40 1 0.000002033 0.000000747 -0.000000276 41 1 0.000001502 0.000003025 0.000001016 42 1 0.000000734 0.000002359 0.000000930 43 1 -0.000000718 -0.000000516 -0.000000034 44 1 -0.000002588 -0.000001265 0.000000191 45 1 -0.000002170 -0.000000848 0.000000271 46 1 0.000003419 -0.000000199 -0.000001165 47 1 0.000003484 -0.000002243 -0.000002195 48 1 0.000003094 -0.000000760 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004845 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000023 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 76 DE= 4.37D-11 DEPred=-4.79D-11 R=-9.12D-01 Trust test=-9.12D-01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00273 0.00329 0.00394 0.00700 Eigenvalues --- 0.01007 0.01079 0.01288 0.01313 0.01642 Eigenvalues --- 0.01678 0.01818 0.01928 0.02100 0.02104 Eigenvalues --- 0.02152 0.02161 0.02191 0.02197 0.02200 Eigenvalues --- 0.02210 0.02217 0.02226 0.02231 0.02240 Eigenvalues --- 0.02256 0.02265 0.02276 0.02292 0.02447 Eigenvalues --- 0.02487 0.02655 0.03028 0.03592 0.04579 Eigenvalues --- 0.04905 0.05065 0.05280 0.05568 0.05670 Eigenvalues --- 0.05771 0.05941 0.06538 0.06889 0.07194 Eigenvalues --- 0.08003 0.08269 0.08510 0.09484 0.12657 Eigenvalues --- 0.15132 0.15531 0.15830 0.15937 0.15993 Eigenvalues --- 0.15995 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16009 0.16038 0.16117 0.16772 0.17502 Eigenvalues --- 0.18838 0.19654 0.21720 0.22030 0.22061 Eigenvalues --- 0.22811 0.22976 0.23434 0.23674 0.24099 Eigenvalues --- 0.24635 0.24716 0.24919 0.24954 0.24983 Eigenvalues --- 0.25225 0.25640 0.25976 0.26789 0.27919 Eigenvalues --- 0.28030 0.29254 0.29518 0.30652 0.31733 Eigenvalues --- 0.33168 0.33253 0.34440 0.34536 0.34619 Eigenvalues --- 0.34685 0.34719 0.34973 0.35376 0.35489 Eigenvalues --- 0.35502 0.35545 0.35576 0.35602 0.35639 Eigenvalues --- 0.35735 0.35902 0.36196 0.36380 0.37485 Eigenvalues --- 0.38535 0.39368 0.40320 0.42513 0.42703 Eigenvalues --- 0.43155 0.43654 0.45809 0.46014 0.46641 Eigenvalues --- 0.46916 0.47050 0.47258 0.47476 0.47965 Eigenvalues --- 0.48088 0.48551 0.49954 0.50833 0.52649 Eigenvalues --- 0.53266 0.53899 0.54598 0.56843 0.60096 Eigenvalues --- 0.64734 0.68401 1.29624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.20317351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83214 0.16786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 -0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 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0.00000 -0.00000 -0.00030 D98 -3.13488 0.00000 -0.00000 0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 -0.00000 0.00000 -0.00000 3.13846 D100 0.00389 0.00000 -0.00000 0.00000 0.00000 0.00389 D101 -3.10787 0.00000 -0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 -0.00000 0.00000 -0.00000 0.02456 D103 -0.00054 0.00000 -0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 -0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 -0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 -0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01023 0.00000 -0.00000 0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.784357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963159 7.935191 6.652515 2 9 0 -2.032124 10.792573 2.892830 3 9 0 2.331534 9.568308 -0.072462 4 8 0 1.107687 8.410892 4.417654 5 7 0 1.139593 11.153869 5.063905 6 7 0 2.169591 10.877929 5.888366 7 7 0 2.735979 12.511863 4.433110 8 7 0 -0.479089 7.355685 6.488460 9 7 0 3.707048 4.240146 12.055730 10 6 0 3.099828 11.716740 5.474168 11 6 0 1.497548 12.123475 4.200601 12 6 0 -0.086621 10.387389 5.130825 13 6 0 -0.046795 9.169962 4.171861 14 6 0 -1.327757 8.298844 4.358225 15 6 0 -1.293949 7.069431 3.440519 16 6 0 -1.458092 7.853052 5.791284 17 6 0 -2.195125 7.250818 8.028185 18 6 0 -0.874516 7.014108 7.766942 19 6 0 2.935987 4.712630 11.333151 20 6 0 0.108776 6.431313 8.698234 21 6 0 -0.140775 6.387434 10.075640 22 6 0 0.780817 5.822367 10.942783 23 6 0 1.975717 5.298437 10.436275 24 6 0 2.241145 5.346102 9.063888 25 6 0 1.310397 5.910233 8.204078 26 6 0 0.049446 9.668487 2.734892 27 6 0 1.164456 9.370397 1.952911 28 6 0 1.249243 9.868023 0.661424 29 6 0 0.262430 10.663478 0.101314 30 6 0 -0.854617 10.967653 0.872854 31 6 0 -0.938851 10.468365 2.161508 32 1 0 4.072604 11.761385 5.942231 33 1 0 0.829882 12.506547 3.440789 34 1 0 1.008739 8.009119 5.298372 35 1 0 -2.196729 8.914565 4.111024 36 1 0 -2.751923 7.043175 8.929638 37 1 0 -1.053415 6.814269 10.477929 38 1 0 0.587617 5.791372 12.009057 39 1 0 3.170251 4.940154 8.680026 40 1 0 1.505425 5.945578 7.138534 41 1 0 1.961434 8.760581 2.358348 42 1 0 0.373064 11.032136 -0.911279 43 1 0 -1.659546 11.585391 0.492326 44 1 0 -0.930276 11.037348 4.891355 45 1 0 -0.179716 10.045055 6.163224 46 1 0 -0.401027 6.477161 3.649886 47 1 0 -2.177305 6.448390 3.604674 48 1 0 -1.274189 7.375587 2.392156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813179 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668263 4.225624 4.795681 0.000000 5 N 5.451252 3.860556 5.506087 2.818259 0.000000 6 N 5.965631 5.160903 6.105146 3.062174 1.347877 7 N 7.638839 5.297473 5.397061 4.412431 2.188721 8 N 2.556041 5.210822 7.472684 2.814170 4.367572 9 N 9.345573 12.642433 13.318197 9.082510 10.162529 10 C 7.242128 5.818446 5.997594 4.001685 2.080302 11 C 6.591776 3.992511 5.048116 3.739302 1.346685 12 C 4.074713 2.992954 5.795909 2.416924 1.447609 13 C 4.022870 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721925 3.834925 5.632899 2.919274 5.023957 16 C 1.735999 4.167893 7.189360 2.963320 4.262914 17 C 1.717763 6.240390 9.564617 5.028943 5.927994 18 C 2.540231 6.274856 8.846409 4.134956 5.338601 19 C 8.191042 11.527656 12.410922 8.052572 9.166244 20 C 3.985398 7.570122 9.576351 4.820780 6.047600 21 C 4.698849 8.635694 10.918527 6.137250 7.033898 22 C 6.073530 9.870021 11.737650 7.027418 7.944484 23 C 6.757352 10.156371 11.348655 6.831153 7.990466 24 C 6.293082 9.273987 10.065192 5.680243 7.137467 25 C 4.977055 7.951040 9.106336 4.542179 6.114375 26 C 5.237163 2.370959 3.619282 2.352255 2.969694 27 C 6.417421 3.622727 2.345928 2.645530 3.586039 28 C 7.574520 4.074474 1.341556 4.031444 4.587730 29 C 7.795269 3.615827 2.347506 4.941598 5.063320 30 C 6.859027 2.344670 3.606016 4.790957 4.645047 31 C 5.539308 1.354691 4.061545 3.675827 3.635073 32 H 8.040287 6.892397 6.634564 4.726614 3.121391 33 H 6.752751 3.380687 4.819869 4.219696 2.135455 34 H 4.197040 4.772954 5.746888 0.973076 3.156192 35 H 2.829446 2.244551 6.199525 3.356615 4.129590 36 H 2.454710 7.142769 10.642163 6.093048 6.854604 37 H 4.420110 8.620817 11.417240 6.629215 7.276885 38 H 6.774696 10.722902 12.777699 8.047468 8.791824 39 H 7.120377 9.736896 9.936262 5.870946 7.470619 40 H 4.915589 7.350755 8.112034 3.693122 5.618203 41 H 6.585799 4.512556 2.588095 2.256525 3.704496 42 H 8.827934 4.507056 2.584959 5.983988 6.025380 43 H 7.278138 2.555346 4.507364 5.757015 5.377799 44 H 4.105810 2.295231 6.118576 3.357970 2.080315 45 H 3.526824 3.832189 6.739247 2.715679 2.044149 46 H 4.207868 4.675082 5.556794 2.570019 5.122945 47 H 3.481018 4.404512 6.601883 3.911972 5.939083 48 H 4.616973 3.535666 4.887086 3.293604 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447675 6.414616 0.000000 9 N 9.190229 11.290200 7.630518 0.000000 10 C 1.319282 1.359562 5.732036 9.979235 0.000000 11 C 2.202630 1.318566 5.645636 11.346004 2.086793 12 C 2.430019 3.601009 3.344911 10.006739 3.469656 13 C 3.282667 4.356648 2.974073 10.027452 4.252448 14 C 4.607000 5.853981 2.479453 10.053549 5.703582 15 C 5.700238 6.844386 3.167946 10.355514 6.711071 16 C 4.724340 6.413999 1.300721 8.886790 5.983584 17 C 6.065105 8.057230 2.307928 7.753767 7.382682 18 C 5.265429 7.373969 1.381142 6.861435 6.570158 19 C 8.260990 10.415307 6.489955 1.157538 9.133022 20 C 5.649311 7.878234 2.466404 5.387165 6.875808 21 C 6.560152 8.810363 3.730928 4.830873 7.750907 22 C 7.282481 9.536659 4.876414 3.507834 8.368225 23 C 7.200819 9.415387 5.083658 2.596174 8.190284 24 C 6.378884 8.546175 4.250991 3.510430 7.362639 25 C 5.547859 7.735245 2.869658 4.834082 6.661081 26 C 3.987751 4.264527 4.440458 11.389598 4.582990 27 C 4.332523 4.299986 5.227954 11.612544 4.652982 28 C 5.402581 4.840030 6.576726 12.943879 5.477675 29 C 6.096985 5.319721 7.230974 14.001165 6.166664 30 C 5.857409 5.287001 6.687478 13.824790 6.113170 31 C 4.870280 4.779167 5.350016 12.580568 5.370575 32 H 2.098774 2.151100 6.358180 9.699357 1.080449 33 H 3.230766 2.148938 6.126425 12.281232 3.148186 34 H 3.150514 4.899668 2.014179 8.194383 4.260283 35 H 5.106710 6.113583 3.321535 10.946374 6.145230 36 H 6.940891 8.957811 3.350043 7.703747 8.247755 37 H 6.925690 9.130275 4.066797 5.637160 8.143787 38 H 8.114096 10.352557 5.836259 3.484154 9.172021 39 H 6.637157 8.692277 4.894429 3.489060 7.496974 40 H 5.131483 7.207613 2.519780 5.651058 6.214382 41 H 4.121592 4.356223 4.998771 10.840696 4.443327 42 H 7.034661 6.027889 8.306539 15.012990 6.976951 43 H 6.654324 5.975681 7.432194 14.712758 6.891127 44 H 3.260156 3.978142 4.038435 10.910316 4.128315 45 H 2.507681 4.192817 2.725457 9.139230 3.744961 46 H 5.566474 6.846304 2.972440 9.619705 6.560273 47 H 6.612985 7.848081 3.467470 10.531965 7.687565 48 H 6.029055 6.828490 4.172804 11.314962 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956349 2.519631 1.506444 2.483365 17 C 7.213114 4.762201 4.813489 3.913986 4.678857 18 C 6.667166 4.353035 4.272872 3.670875 4.347059 19 C 10.385711 8.933527 8.947004 8.926927 9.259617 20 C 7.386345 5.330584 5.292679 4.938317 5.478905 21 C 8.372714 6.360327 6.527319 6.144204 6.769029 22 C 9.256061 7.441151 7.598468 7.344073 7.883133 23 C 9.257074 7.635343 7.636894 7.540429 7.922609 24 C 8.374800 6.804561 6.617288 6.602955 6.862145 25 C 7.393729 5.607269 5.359718 5.239838 5.551382 26 C 3.205038 2.505160 1.524030 2.531367 3.009602 27 C 3.569663 3.563509 2.535950 3.625588 3.681192 28 C 4.204104 4.693594 3.806596 4.771750 4.692900 29 C 4.523413 5.049162 4.346903 5.122644 5.146822 30 C 4.235859 4.365414 3.842878 4.415226 4.688502 31 C 3.582363 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178719 6.607735 7.554659 33 H 1.081590 2.861299 3.526447 4.816831 5.837198 34 H 4.286252 2.623747 1.931511 2.535159 3.104352 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138257 5.720016 5.871744 4.950027 5.679508 37 H 8.608131 6.503337 6.806546 6.303173 7.046141 38 H 10.094329 8.299882 8.557978 8.275946 8.865301 39 H 8.629211 7.271617 6.968803 7.084549 7.205229 40 H 6.840900 5.127883 4.648353 4.614639 4.772300 41 H 3.862401 3.811517 2.736678 3.877046 3.824735 42 H 5.346662 6.093769 5.429759 6.175059 6.117197 43 H 4.899803 5.042318 4.687669 5.084943 5.405497 44 H 2.747934 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761390 4.184373 46 H 5.982369 4.193079 2.765704 2.163124 1.091755 47 H 6.787213 4.713365 3.502533 2.171118 1.092226 48 H 5.787524 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861347 6.237160 5.763762 10.335506 6.785592 27 C 4.890112 7.258674 6.596397 10.621771 7.433172 28 C 6.140460 8.542986 7.946293 11.971172 8.814872 29 C 6.575291 8.973356 8.565769 12.989021 9.583416 30 C 5.852852 8.173774 7.947286 12.763691 9.096322 31 C 4.503859 6.807990 6.584597 11.500517 7.753973 32 H 6.773953 7.998803 7.095083 8.946444 7.191464 33 H 5.693388 7.603786 7.196351 11.290270 8.066548 34 H 2.520431 4.276873 3.260450 7.141406 3.854668 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773058 4.023580 2.683425 4.600161 2.149240 41 H 4.929687 7.190509 6.351824 9.893571 7.003712 42 H 7.640946 10.040317 9.644300 14.015377 10.657399 43 H 6.484589 8.710025 8.627452 13.633680 9.850299 44 H 3.350851 5.077140 4.945561 9.820732 6.065271 45 H 2.564656 3.917616 3.498757 8.054223 4.423645 46 H 2.756093 4.794459 4.178834 8.560479 5.074231 47 H 2.696593 4.495738 4.397929 9.428042 5.583083 48 H 3.437422 5.712138 5.401734 10.235151 6.524635 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042889 9.093789 9.061962 7.971370 6.754736 27 C 8.751023 9.672305 9.444917 8.241371 7.146406 28 C 10.132824 11.058621 10.814648 9.593386 8.518185 29 C 10.859756 11.884550 11.769895 10.607428 9.452320 30 C 10.304331 11.425938 11.472132 10.405701 9.165785 31 C 8.940045 10.082328 10.183056 9.164759 7.896096 32 H 7.982291 8.432871 8.146352 7.365788 6.854321 33 H 9.077828 10.047914 10.109729 9.213191 8.150532 34 H 5.174314 6.057491 5.889048 4.773845 3.597144 35 H 6.796320 8.068481 8.396099 7.547152 6.170820 36 H 2.925988 4.245394 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149834 8.788603 7.530018 6.536122 42 H 11.939416 12.954795 12.814475 11.632913 10.497724 43 H 11.007512 12.181127 12.313531 11.296716 10.024923 44 H 7.008696 8.169678 8.492705 7.736810 6.502466 45 H 5.355997 6.449643 6.740567 6.029476 4.845851 46 H 6.431648 7.416997 7.286520 6.129583 4.898065 47 H 6.784141 7.936639 8.077175 7.109203 5.797258 48 H 7.829240 8.930216 8.921003 7.809507 6.527311 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554552 5.485328 6.280375 7.059684 7.113796 33 H 3.026872 3.487285 3.855197 3.856293 3.435115 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739970 4.020298 4.968254 5.018360 4.062288 36 H 7.287990 8.332388 9.610019 10.006609 9.160407 37 H 8.325711 9.172168 10.535247 11.145492 10.466498 38 H 10.066368 10.689631 12.075827 12.870023 12.364826 39 H 8.212257 8.300864 9.605839 10.714763 10.652804 40 H 5.947435 6.223851 7.576553 8.563065 8.369574 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350329 3.701523 4.811679 5.527910 5.299262 47 H 4.010482 4.736435 5.665497 5.999401 5.443904 48 H 2.669619 3.181068 3.946566 4.291781 3.922660 31 32 33 34 35 31 C 0.000000 32 H 6.409403 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436317 4.886852 4.869236 0.000000 35 H 2.792340 7.124762 4.744673 3.536191 0.000000 36 H 7.799150 8.818178 8.532598 5.316175 5.198978 37 H 9.084514 8.445269 9.245008 5.701574 6.801167 38 H 11.008114 9.197421 10.888869 7.080186 8.937887 39 H 9.483507 7.405333 9.496170 5.052352 8.091735 40 H 7.155478 6.468783 7.561480 2.809109 5.629088 41 H 3.371487 5.128945 4.060092 3.180576 4.515075 42 H 3.388359 7.822340 4.617690 6.935595 6.025900 43 H 2.133850 7.911382 3.967267 6.558013 4.529553 44 H 2.788527 5.163078 2.713088 3.618786 2.592109 45 H 4.095022 4.590953 3.806558 2.511061 3.091581 46 H 4.293511 7.293233 6.157301 2.655531 3.062373 47 H 4.447100 8.529564 6.765449 3.931332 2.517695 48 H 3.119443 7.773445 5.643890 3.749562 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877220 10.190179 7.484685 5.566180 42 H 11.068920 12.228626 13.944415 11.701693 9.589306 43 H 9.644337 11.083467 13.086461 11.598471 9.273435 44 H 5.964859 7.004239 8.971395 8.267051 6.075242 45 H 4.824995 5.460586 7.270239 6.604285 4.538352 46 H 5.807139 6.867417 8.445321 6.357572 4.010960 47 H 5.388804 6.974140 8.871872 7.525313 5.128693 48 H 6.710653 8.108239 9.922743 8.075995 5.683246 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947208 4.492621 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530340 6.492399 6.135802 4.755698 4.369865 47 H 4.901910 6.921628 6.028562 4.926375 4.844848 48 H 3.519745 5.195813 4.634685 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923858630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1283 696. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 2 cycles NFock= 2 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 0.000000079 -0.000004362 -0.000002157 2 9 -0.000001153 -0.000001802 -0.000000531 3 9 0.000001960 0.000004316 0.000001501 4 8 0.000000709 0.000001255 0.000000390 5 7 -0.000002898 0.000001180 0.000001291 6 7 -0.000002876 0.000001889 0.000002001 7 7 -0.000004165 0.000003094 0.000002792 8 7 0.000000832 -0.000001214 -0.000000975 9 7 0.000001229 0.000001558 0.000000404 10 6 -0.000003677 0.000003232 0.000002728 11 6 -0.000003413 0.000001932 0.000001999 12 6 -0.000002061 -0.000000441 0.000000419 13 6 -0.000000023 0.000000047 -0.000000006 14 6 0.000000908 -0.000001507 -0.000000961 15 6 0.000002839 -0.000001160 -0.000001462 16 6 0.000000479 -0.000002132 -0.000001333 17 6 -0.000000027 -0.000003879 -0.000001958 18 6 0.000000380 -0.000002307 -0.000001052 19 6 0.000000946 0.000000931 -0.000000007 20 6 0.000000595 -0.000001442 -0.000000930 21 6 -0.000000176 -0.000002259 -0.000001017 22 6 0.000000095 -0.000001532 -0.000000753 23 6 0.000000942 0.000000087 -0.000000191 24 6 0.000001627 0.000000932 0.000000045 25 6 0.000001505 0.000000130 -0.000000375 26 6 0.000000251 0.000000654 0.000000225 27 6 0.000000981 0.000002237 0.000000796 28 6 0.000001176 0.000002800 0.000001056 29 6 0.000000603 0.000001865 0.000000715 30 6 -0.000000223 0.000000306 0.000000221 31 6 -0.000000348 -0.000000316 0.000000012 32 1 -0.000004042 0.000004154 0.000003316 33 1 -0.000003445 0.000001289 0.000001788 34 1 0.000000699 0.000000846 0.000000203 35 1 0.000000341 -0.000002469 -0.000001301 36 1 -0.000000263 -0.000004865 -0.000002302 37 1 -0.000000914 -0.000003445 -0.000001422 38 1 -0.000000593 -0.000002087 -0.000000869 39 1 0.000002313 0.000002158 0.000000318 40 1 0.000002037 0.000000767 -0.000000289 41 1 0.000001493 0.000003015 0.000001004 42 1 0.000000734 0.000002364 0.000000930 43 1 -0.000000711 -0.000000501 -0.000000031 44 1 -0.000002576 -0.000001257 0.000000192 45 1 -0.000002164 -0.000000848 0.000000272 46 1 0.000003418 -0.000000204 -0.000001172 47 1 0.000003482 -0.000002248 -0.000002197 48 1 0.000003093 -0.000000759 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004865 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000058 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 77 DE= -4.23D-11 DEPred=-1.78D-12 R= 2.37D+01 Trust test= 2.37D+01 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00100 0.00289 0.00339 0.00386 0.00675 Eigenvalues --- 0.00992 0.01085 0.01287 0.01361 0.01642 Eigenvalues --- 0.01705 0.01820 0.01933 0.02099 0.02103 Eigenvalues --- 0.02152 0.02161 0.02192 0.02200 0.02204 Eigenvalues --- 0.02209 0.02220 0.02227 0.02232 0.02240 Eigenvalues --- 0.02253 0.02266 0.02277 0.02295 0.02448 Eigenvalues --- 0.02488 0.02706 0.03026 0.03604 0.04566 Eigenvalues --- 0.04943 0.05010 0.05410 0.05570 0.05674 Eigenvalues --- 0.05765 0.05948 0.06537 0.06989 0.07252 Eigenvalues --- 0.08134 0.08267 0.08675 0.09634 0.12718 Eigenvalues --- 0.15220 0.15487 0.15933 0.15961 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16031 0.16050 0.16167 0.16891 0.17337 Eigenvalues --- 0.18912 0.20082 0.21659 0.22016 0.22128 Eigenvalues --- 0.22784 0.22985 0.23469 0.23748 0.24221 Eigenvalues --- 0.24637 0.24822 0.24916 0.24978 0.24991 Eigenvalues --- 0.25277 0.25790 0.26061 0.26905 0.27809 Eigenvalues --- 0.29130 0.29271 0.29717 0.30794 0.31945 Eigenvalues --- 0.33238 0.33287 0.33743 0.34529 0.34588 Eigenvalues --- 0.34689 0.34731 0.35008 0.35396 0.35490 Eigenvalues --- 0.35513 0.35546 0.35575 0.35603 0.35706 Eigenvalues --- 0.35738 0.35898 0.36197 0.36266 0.37525 Eigenvalues --- 0.38559 0.39004 0.40424 0.42536 0.42643 Eigenvalues --- 0.43221 0.43838 0.45811 0.46019 0.46670 Eigenvalues --- 0.46936 0.47129 0.47444 0.47639 0.48021 Eigenvalues --- 0.48109 0.49387 0.50058 0.50997 0.53018 Eigenvalues --- 0.53194 0.54022 0.54569 0.57029 0.60069 Eigenvalues --- 0.64705 0.67618 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.45692274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29702 0.70298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 -0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 -0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 -0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 -0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 -0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 -0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 -0.00000 0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 -0.00000 0.00000 0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 -0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 -0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 0.00000 -0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 -0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 0.00000 -0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A23 1.86515 0.00000 -0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 -0.00000 0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 -0.00000 0.00000 1.92615 A43 2.11143 0.00000 -0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 0.00000 0.00000 -0.00000 0.00000 2.08462 A47 2.20444 0.00000 -0.00000 0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 -0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 -0.00000 0.00000 -0.00000 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3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.791969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963161 7.935184 6.652512 2 9 0 -2.032122 10.792576 2.892833 3 9 0 2.331532 9.568309 -0.072464 4 8 0 1.107686 8.410888 4.417651 5 7 0 1.139596 11.153865 5.063906 6 7 0 2.169595 10.877922 5.888364 7 7 0 2.735981 12.511861 4.433112 8 7 0 -0.479089 7.355685 6.488459 9 7 0 3.707050 4.240158 12.055733 10 6 0 3.099831 11.716734 5.474166 11 6 0 1.497549 12.123474 4.200605 12 6 0 -0.086619 10.387385 5.130826 13 6 0 -0.046795 9.169960 4.171861 14 6 0 -1.327758 8.298843 4.358224 15 6 0 -1.293951 7.069432 3.440516 16 6 0 -1.458093 7.853050 5.791283 17 6 0 -2.195128 7.250811 8.028182 18 6 0 -0.874517 7.014106 7.766940 19 6 0 2.935988 4.712639 11.333154 20 6 0 0.108775 6.431313 8.698233 21 6 0 -0.140776 6.387435 10.075639 22 6 0 0.780816 5.822371 10.942783 23 6 0 1.975718 5.298443 10.436276 24 6 0 2.241147 5.346107 9.063890 25 6 0 1.310397 5.910235 8.204078 26 6 0 0.049446 9.668487 2.734893 27 6 0 1.164455 9.370397 1.952910 28 6 0 1.249242 9.868025 0.661423 29 6 0 0.262430 10.663481 0.101315 30 6 0 -0.854616 10.967657 0.872857 31 6 0 -0.938851 10.468367 2.161510 32 1 0 4.072608 11.761376 5.942228 33 1 0 0.829882 12.506549 3.440795 34 1 0 1.008739 8.009116 5.298370 35 1 0 -2.196729 8.914565 4.111024 36 1 0 -2.751925 7.043167 8.929634 37 1 0 -1.053417 6.814269 10.477927 38 1 0 0.587616 5.791377 12.009057 39 1 0 3.170253 4.940160 8.680028 40 1 0 1.505426 5.945580 7.138534 41 1 0 1.961432 8.760579 2.358346 42 1 0 0.373063 11.032141 -0.911277 43 1 0 -1.659545 11.585397 0.492330 44 1 0 -0.930274 11.037346 4.891358 45 1 0 -0.179713 10.045051 6.163225 46 1 0 -0.401030 6.477160 3.649883 47 1 0 -2.177309 6.448391 3.604671 48 1 0 -1.274192 7.375589 2.392154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813181 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668264 4.225624 4.795681 0.000000 5 N 5.451256 3.860555 5.506087 2.818259 0.000000 6 N 5.965636 5.160902 6.105143 3.062173 1.347877 7 N 7.638843 5.297471 5.397063 4.412433 2.188721 8 N 2.556041 5.210821 7.472684 2.814170 4.367569 9 N 9.345573 12.642429 13.318198 9.082509 10.162520 10 C 7.242134 5.818444 5.997592 4.001685 2.080302 11 C 6.591780 3.992510 5.048119 3.739304 1.346685 12 C 4.074717 2.992954 5.795909 2.416925 1.447609 13 C 4.022872 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721922 3.834926 5.632899 2.919273 5.023957 16 C 1.735999 4.167893 7.189360 2.963320 4.262915 17 C 1.717763 6.240390 9.564617 5.028944 5.927996 18 C 2.540231 6.274855 8.846410 4.134957 5.338600 19 C 8.191042 11.527652 12.410923 8.052572 9.166236 20 C 3.985398 7.570121 9.576352 4.820780 6.047596 21 C 4.698849 8.635691 10.918528 6.137250 7.033895 22 C 6.073530 9.870018 11.737650 7.027418 7.944479 23 C 6.757352 10.156368 11.348655 6.831152 7.990459 24 C 6.293082 9.273985 10.065193 5.680242 7.137460 25 C 4.977055 7.951039 9.106337 4.542178 6.114369 26 C 5.237164 2.370959 3.619282 2.352255 2.969694 27 C 6.417422 3.622727 2.345928 2.645530 3.586039 28 C 7.574520 4.074474 1.341556 4.031444 4.587730 29 C 7.795269 3.615827 2.347506 4.941598 5.063320 30 C 6.859028 2.344670 3.606016 4.790957 4.645046 31 C 5.539310 1.354691 4.061545 3.675827 3.635072 32 H 8.040293 6.892396 6.634561 4.726613 3.121391 33 H 6.752754 3.380685 4.819875 4.219699 2.135455 34 H 4.197041 4.772954 5.746888 0.973076 3.156191 35 H 2.829446 2.244551 6.199524 3.356615 4.129590 36 H 2.454710 7.142769 10.642164 6.093049 6.854607 37 H 4.420110 8.620814 11.417240 6.629216 7.276883 38 H 6.774696 10.722899 12.777699 8.047468 8.791819 39 H 7.120377 9.736894 9.936263 5.870945 7.470611 40 H 4.915589 7.350755 8.112035 3.693121 5.618198 41 H 6.585800 4.512556 2.588095 2.256525 3.704496 42 H 8.827935 4.507056 2.584959 5.983988 6.025380 43 H 7.278139 2.555346 4.507364 5.757014 5.377798 44 H 4.105814 2.295231 6.118576 3.357970 2.080315 45 H 3.526829 3.832189 6.739247 2.715679 2.044149 46 H 4.207866 4.675083 5.556794 2.570019 5.122945 47 H 3.481013 4.404513 6.601882 3.911971 5.939083 48 H 4.616971 3.535667 4.887086 3.293604 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447673 6.414614 0.000000 9 N 9.190219 11.290190 7.630518 0.000000 10 C 1.319282 1.359562 5.732034 9.979225 0.000000 11 C 2.202630 1.318566 5.645634 11.345995 2.086793 12 C 2.430019 3.601009 3.344908 10.006732 3.469656 13 C 3.282666 4.356649 2.974072 10.027450 4.252448 14 C 4.607000 5.853981 2.479453 10.053550 5.703582 15 C 5.700237 6.844387 3.167949 10.355519 6.711071 16 C 4.724340 6.414000 1.300721 8.886790 5.983585 17 C 6.065109 8.057232 2.307928 7.753767 7.382686 18 C 5.265429 7.373969 1.381142 6.861435 6.570158 19 C 8.260981 10.415298 6.489955 1.157538 9.133013 20 C 5.649307 7.878231 2.466404 5.387165 6.875805 21 C 6.560149 8.810359 3.730928 4.830873 7.750904 22 C 7.282476 9.536653 4.876414 3.507834 8.368221 23 C 7.200811 9.415380 5.083659 2.596174 8.190277 24 C 6.378876 8.546168 4.250992 3.510430 7.362631 25 C 5.547852 7.735240 2.869658 4.834082 6.661075 26 C 3.987750 4.264527 4.440458 11.389596 4.582989 27 C 4.332520 4.299987 5.227954 11.612544 4.652980 28 C 5.402578 4.840031 6.576726 12.943879 5.477673 29 C 6.096983 5.319720 7.230973 14.001164 6.166662 30 C 5.857407 5.287000 6.687477 13.824788 6.113168 31 C 4.870278 4.779166 5.350015 12.580566 5.370574 32 H 2.098774 2.151100 6.358178 9.699346 1.080449 33 H 3.230766 2.148938 6.126423 12.281225 3.148186 34 H 3.150512 4.899668 2.014179 8.194381 4.260282 35 H 5.106710 6.113583 3.321534 10.946373 6.145230 36 H 6.940896 8.957814 3.350043 7.703747 8.247760 37 H 6.925689 9.130273 4.066797 5.637160 8.143787 38 H 8.114091 10.352551 5.836259 3.484154 9.172016 39 H 6.637147 8.692269 4.894429 3.489060 7.496964 40 H 5.131476 7.207608 2.519781 5.651058 6.214376 41 H 4.121590 4.356225 4.998771 10.840697 4.443326 42 H 7.034659 6.027889 8.306539 15.012989 6.976949 43 H 6.654323 5.975679 7.432193 14.712755 6.891124 44 H 3.260157 3.978141 4.038431 10.910308 4.128315 45 H 2.507682 4.192817 2.725453 9.139221 3.744962 46 H 5.566473 6.846306 2.972443 9.619710 6.560273 47 H 6.612985 7.848082 3.467473 10.531972 7.687565 48 H 6.029054 6.828491 4.172805 11.314966 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823534 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956349 2.519631 1.506444 2.483365 17 C 7.213116 4.762203 4.813489 3.913986 4.678856 18 C 6.667165 4.353033 4.272872 3.670875 4.347060 19 C 10.385704 8.933520 8.947001 8.926928 9.259621 20 C 7.386342 5.330580 5.292678 4.938317 5.478907 21 C 8.372710 6.360323 6.527318 6.144204 6.769031 22 C 9.256056 7.441146 7.598466 7.344073 7.883135 23 C 9.257068 7.635338 7.636892 7.540429 7.922613 24 C 8.374794 6.804555 6.617287 6.602956 6.862150 25 C 7.393725 5.607264 5.359717 5.239838 5.551386 26 C 3.205039 2.505160 1.524030 2.531367 3.009603 27 C 3.569666 3.563509 2.535950 3.625588 3.681191 28 C 4.204106 4.693594 3.806596 4.771750 4.692900 29 C 4.523414 5.049162 4.346903 5.122644 5.146822 30 C 4.235858 4.365413 3.842878 4.415226 4.688502 31 C 3.582363 3.090258 2.554043 3.111854 3.648934 32 H 3.129744 4.454817 5.178718 6.607735 7.554658 33 H 1.081590 2.861299 3.526449 4.816832 5.837201 34 H 4.286253 2.623746 1.931511 2.535159 3.104353 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138260 5.720018 5.871745 4.950027 5.679507 37 H 8.608128 6.503334 6.806544 6.303173 7.046142 38 H 10.094323 8.299877 8.557976 8.275946 8.865303 39 H 8.629205 7.271611 6.968801 7.084550 7.205234 40 H 6.840897 5.127879 4.648352 4.614640 4.772305 41 H 3.862404 3.811517 2.736678 3.877046 3.824734 42 H 5.346663 6.093769 5.429759 6.175059 6.117197 43 H 4.899802 5.042318 4.687669 5.084944 5.405497 44 H 2.747933 1.091580 2.187542 2.818088 4.240466 45 H 3.314352 1.091654 2.179216 2.761390 4.184373 46 H 5.982371 4.193079 2.765704 2.163124 1.091755 47 H 6.787215 4.713365 3.502533 2.171118 1.092226 48 H 5.787526 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721930 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237161 5.763762 10.335505 6.785591 27 C 4.890112 7.258675 6.596397 10.621771 7.433173 28 C 6.140460 8.542987 7.946294 11.971172 8.814872 29 C 6.575291 8.973356 8.565769 12.989020 9.583416 30 C 5.852852 8.173775 7.947286 12.763689 9.096321 31 C 4.503859 6.807991 6.584597 11.500515 7.753972 32 H 6.773954 7.998807 7.095083 8.946434 7.191461 33 H 5.693388 7.603787 7.196349 11.290263 8.066545 34 H 2.520432 4.276875 3.260451 7.141405 3.854668 35 H 2.120298 4.255843 4.327322 9.806127 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773059 4.023580 2.683425 4.600161 2.149240 41 H 4.929687 7.190510 6.351824 9.893571 7.003713 42 H 7.640946 10.040318 9.644300 14.015376 10.657399 43 H 6.484589 8.710025 8.627452 13.633678 9.850298 44 H 3.350850 5.077141 4.945558 9.820725 6.065267 45 H 2.564656 3.917618 3.498755 8.054215 4.423640 46 H 2.756093 4.794458 4.178836 8.560484 5.074234 47 H 2.696593 4.495737 4.397930 9.428048 5.583086 48 H 3.437422 5.712137 5.401735 10.235155 6.524637 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093788 9.061960 7.971369 6.754735 27 C 8.751023 9.672305 9.444917 8.241371 7.146406 28 C 10.132824 11.058621 10.814648 9.593386 8.518186 29 C 10.859755 11.884549 11.769895 10.607428 9.452320 30 C 10.304329 11.425936 11.472131 10.405700 9.165785 31 C 8.940043 10.082326 10.183054 9.164758 7.896095 32 H 7.982289 8.432866 8.146345 7.365779 6.854315 33 H 9.077824 10.047908 10.109723 9.213186 8.150529 34 H 5.174315 6.057491 5.889048 4.773844 3.597143 35 H 6.796319 8.068480 8.396098 7.547153 6.170820 36 H 2.925989 4.245394 5.259719 5.275301 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149835 8.788604 7.530018 6.536122 42 H 11.939415 12.954794 12.814475 11.632913 10.497724 43 H 11.007510 12.181124 12.313529 11.296715 10.024923 44 H 7.008691 8.169672 8.492698 7.736804 6.502461 45 H 5.355992 6.449637 6.740559 6.029469 4.845845 46 H 6.431650 7.417001 7.286525 6.129588 4.898070 47 H 6.784144 7.936643 8.077181 7.109209 5.797263 48 H 7.829242 8.930219 8.921007 7.809511 6.527314 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554550 5.485325 6.280372 7.059681 7.113793 33 H 3.026876 3.487290 3.855202 3.856297 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739970 4.020298 4.968254 5.018360 4.062288 36 H 7.287991 8.332389 9.610020 10.006609 9.160408 37 H 8.325710 9.172168 10.535246 11.145491 10.466496 38 H 10.066366 10.689631 12.075827 12.870022 12.364824 39 H 8.212256 8.300864 9.605840 10.714764 10.652804 40 H 5.947434 6.223852 7.576554 8.563065 8.369574 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950437 4.019818 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350329 3.701524 4.811679 5.527911 5.299262 47 H 4.010482 4.736434 5.665496 5.999401 5.443904 48 H 2.669619 3.181067 3.946566 4.291781 3.922660 31 32 33 34 35 31 C 0.000000 32 H 6.409401 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886850 4.869238 0.000000 35 H 2.792340 7.124762 4.744674 3.536192 0.000000 36 H 7.799150 8.818183 8.532599 5.316176 5.198979 37 H 9.084512 8.445270 9.245004 5.701575 6.801166 38 H 11.008112 9.197417 10.888863 7.080186 8.937886 39 H 9.483506 7.405321 9.496165 5.052351 8.091736 40 H 7.155478 6.468776 7.561478 2.809107 5.629089 41 H 3.371487 5.128943 4.060098 3.180576 4.515075 42 H 3.388359 7.822336 4.617693 6.935595 6.025900 43 H 2.133850 7.911380 3.967267 6.558013 4.529553 44 H 2.788527 5.163078 2.713087 3.618785 2.592109 45 H 4.095022 4.590953 3.806557 2.511060 3.091582 46 H 4.293512 7.293232 6.157304 2.655532 3.062373 47 H 4.447100 8.529563 6.765451 3.931333 2.517695 48 H 3.119444 7.773444 5.643893 3.749563 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309661 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877220 10.190179 7.484685 5.566180 42 H 11.068920 12.228624 13.944413 11.701694 9.589307 43 H 9.644338 11.083465 13.086458 11.598470 9.273435 44 H 5.964860 7.004234 8.971389 8.267044 6.075238 45 H 4.824998 5.460583 7.270233 6.604278 4.538346 46 H 5.807138 6.867419 8.445325 6.357578 4.010965 47 H 5.388802 6.974142 8.871876 7.525319 5.128698 48 H 6.710652 8.108240 9.922746 8.076000 5.683250 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947208 4.492621 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530340 6.492399 6.135803 4.755698 4.369865 47 H 4.901909 6.921628 6.028563 4.926375 4.844848 48 H 3.519745 5.195813 4.634685 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924604824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000007 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3123 1513. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000029 -0.000004253 -0.000002092 2 9 -0.000001175 -0.000001822 -0.000000535 3 9 0.000001958 0.000004337 0.000001530 4 8 0.000000736 0.000001285 0.000000408 5 7 -0.000002848 0.000001042 0.000001437 6 7 -0.000003010 0.000002054 0.000001901 7 7 -0.000003990 0.000003145 0.000002820 8 7 0.000000772 -0.000001355 -0.000000862 9 7 0.000001180 0.000001522 0.000000353 10 6 -0.000003727 0.000003220 0.000002762 11 6 -0.000003473 0.000001759 0.000001994 12 6 -0.000001933 -0.000000366 0.000000427 13 6 -0.000000026 0.000000025 0.000000011 14 6 0.000000903 -0.000001546 -0.000001049 15 6 0.000002847 -0.000001152 -0.000001453 16 6 0.000000617 -0.000002221 -0.000001227 17 6 0.000000033 -0.000003862 -0.000001911 18 6 0.000000451 -0.000002241 -0.000001283 19 6 0.000001196 0.000000823 0.000000237 20 6 0.000000579 -0.000001434 -0.000000888 21 6 -0.000000165 -0.000002216 -0.000001100 22 6 -0.000000091 -0.000001432 -0.000000715 23 6 0.000000867 0.000000115 -0.000000267 24 6 0.000001632 0.000000916 -0.000000147 25 6 0.000001415 0.000000168 -0.000000398 26 6 0.000000222 0.000000651 0.000000253 27 6 0.000001040 0.000002239 0.000000782 28 6 0.000001181 0.000002809 0.000001009 29 6 0.000000588 0.000001861 0.000000731 30 6 -0.000000217 0.000000272 0.000000210 31 6 -0.000000381 -0.000000273 -0.000000030 32 1 -0.000004042 0.000004181 0.000003321 33 1 -0.000003490 0.000001317 0.000001693 34 1 0.000000675 0.000000845 0.000000205 35 1 0.000000314 -0.000002443 -0.000001318 36 1 -0.000000269 -0.000004843 -0.000002312 37 1 -0.000000880 -0.000003444 -0.000001415 38 1 -0.000000571 -0.000002096 -0.000000822 39 1 0.000002341 0.000002118 0.000000328 40 1 0.000002039 0.000000753 -0.000000252 41 1 0.000001508 0.000003023 0.000001021 42 1 0.000000734 0.000002356 0.000000935 43 1 -0.000000713 -0.000000521 -0.000000032 44 1 -0.000002618 -0.000001252 0.000000176 45 1 -0.000002169 -0.000000860 0.000000264 46 1 0.000003421 -0.000000197 -0.000001163 47 1 0.000003476 -0.000002249 -0.000002192 48 1 0.000003096 -0.000000756 -0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001836 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 0.000000027 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 78 DE= 3.32D-11 DEPred=-4.79D-12 R=-6.93D+00 Trust test=-6.93D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00266 0.00300 0.00398 0.00688 Eigenvalues --- 0.01011 0.01078 0.01292 0.01325 0.01641 Eigenvalues --- 0.01678 0.01819 0.01929 0.02100 0.02106 Eigenvalues --- 0.02152 0.02161 0.02191 0.02200 0.02201 Eigenvalues --- 0.02210 0.02219 0.02226 0.02231 0.02239 Eigenvalues --- 0.02257 0.02267 0.02277 0.02294 0.02443 Eigenvalues --- 0.02486 0.02666 0.03033 0.03591 0.04574 Eigenvalues --- 0.04944 0.05093 0.05380 0.05568 0.05671 Eigenvalues --- 0.05773 0.05943 0.06538 0.06897 0.07278 Eigenvalues --- 0.08050 0.08270 0.08531 0.09551 0.12729 Eigenvalues --- 0.15198 0.15551 0.15916 0.15943 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16013 0.16042 0.16136 0.16826 0.17555 Eigenvalues --- 0.18879 0.19890 0.21739 0.22034 0.22122 Eigenvalues --- 0.22842 0.22963 0.23455 0.23720 0.24144 Eigenvalues --- 0.24635 0.24797 0.24918 0.24961 0.24982 Eigenvalues --- 0.25249 0.25686 0.25980 0.26856 0.27805 Eigenvalues --- 0.28700 0.29277 0.29605 0.30682 0.31886 Eigenvalues --- 0.33169 0.33288 0.33963 0.34526 0.34596 Eigenvalues --- 0.34675 0.34727 0.34989 0.35379 0.35490 Eigenvalues --- 0.35506 0.35545 0.35578 0.35606 0.35659 Eigenvalues --- 0.35737 0.35907 0.36214 0.36245 0.37554 Eigenvalues --- 0.38590 0.39244 0.40400 0.42521 0.42780 Eigenvalues --- 0.43204 0.43755 0.45811 0.46063 0.46650 Eigenvalues --- 0.46928 0.47126 0.47369 0.47588 0.47946 Eigenvalues --- 0.48094 0.49010 0.50051 0.50877 0.52651 Eigenvalues --- 0.53414 0.54116 0.54573 0.56863 0.60052 Eigenvalues --- 0.64714 0.68087 1.29683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.51170646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49394729D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -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 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.669927D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963151 7.935217 6.652525 2 9 0 -2.032128 10.792565 2.892821 3 9 0 2.331538 9.568305 -0.072460 4 8 0 1.107689 8.410903 4.417661 5 7 0 1.139586 11.153879 5.063904 6 7 0 2.169575 10.877951 5.888379 7 7 0 2.735977 12.511868 4.433107 8 7 0 -0.479087 7.355686 6.488462 9 7 0 3.707042 4.240114 12.055718 10 6 0 3.099816 11.716758 5.474179 11 6 0 1.497549 12.123475 4.200590 12 6 0 -0.086628 10.387398 5.130820 13 6 0 -0.046795 9.169968 4.171862 14 6 0 -1.327755 8.298845 4.358228 15 6 0 -1.293940 7.069429 3.440526 16 6 0 -1.458089 7.853060 5.791288 17 6 0 -2.195118 7.250841 8.028194 18 6 0 -0.874512 7.014116 7.766946 19 6 0 2.935983 4.712605 11.333143 20 6 0 0.108778 6.431313 8.698235 21 6 0 -0.140772 6.387430 10.075641 22 6 0 0.780818 5.822355 10.942780 23 6 0 1.975715 5.298421 10.436270 24 6 0 2.241143 5.346091 9.063883 25 6 0 1.310396 5.910229 8.204075 26 6 0 0.049446 9.668486 2.734891 27 6 0 1.164458 9.370398 1.952913 28 6 0 1.249245 9.868019 0.661423 29 6 0 0.262430 10.663467 0.101309 30 6 0 -0.854619 10.967641 0.872847 31 6 0 -0.938854 10.468358 2.161503 32 1 0 4.072587 11.761409 5.942252 33 1 0 0.829891 12.506536 3.440766 34 1 0 1.008739 8.009129 5.298378 35 1 0 -2.196728 8.914562 4.111023 36 1 0 -2.751914 7.043207 8.929650 37 1 0 -1.053410 6.814267 10.477933 38 1 0 0.587619 5.791356 12.009054 39 1 0 3.170245 4.940139 8.680018 40 1 0 1.505422 5.945578 7.138532 41 1 0 1.961438 8.760586 2.358354 42 1 0 0.373063 11.032121 -0.911285 43 1 0 -1.659550 11.585374 0.492315 44 1 0 -0.930283 11.037355 4.891346 45 1 0 -0.179725 10.045068 6.163221 46 1 0 -0.401016 6.477162 3.649898 47 1 0 -2.177294 6.448385 3.604682 48 1 0 -1.274179 7.375581 2.392162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813171 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668259 4.225624 4.795682 0.000000 5 N 5.451235 3.860560 5.506090 2.818256 0.000000 6 N 5.965609 5.160908 6.105162 3.062179 1.347877 7 N 7.638823 5.297482 5.397061 4.412422 2.188721 8 N 2.556041 5.210825 7.472683 2.814171 4.367579 9 N 9.345574 12.642443 13.318195 9.082513 10.162551 10 C 7.242108 5.818453 5.997608 4.001684 2.080302 11 C 6.591763 3.992518 5.048108 3.739291 1.346685 12 C 4.074699 2.992954 5.795909 2.416924 1.447609 13 C 4.022864 2.865364 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884976 2.438744 3.838876 15 C 3.721934 3.834924 5.632898 2.919275 5.023956 16 C 1.735999 4.167892 7.189359 2.963319 4.262912 17 C 1.717763 6.240387 9.564614 5.028939 5.927983 18 C 2.540231 6.274858 8.846407 4.134954 5.338602 19 C 8.191043 11.527665 12.410920 8.052575 9.166265 20 C 3.985398 7.570127 9.576349 4.820780 6.047608 21 C 4.698850 8.635701 10.918526 6.137250 7.033908 22 C 6.073531 9.870030 11.737648 7.027419 7.944499 23 C 6.757353 10.156379 11.348652 6.831154 7.990483 24 C 6.293083 9.273992 10.065188 5.680244 7.137483 25 C 4.977056 7.951043 9.106332 4.542180 6.114387 26 C 5.237158 2.370959 3.619282 2.352255 2.969696 27 C 6.417418 3.622727 2.345928 2.645531 3.586041 28 C 7.574517 4.074474 1.341555 4.031444 4.587733 29 C 7.795265 3.615827 2.347506 4.941599 5.063324 30 C 6.859023 2.344670 3.606016 4.790957 4.645051 31 C 5.539303 1.354691 4.061545 3.675827 3.635077 32 H 8.040264 6.892404 6.634585 4.726615 3.121391 33 H 6.752742 3.380695 4.819845 4.219681 2.135455 34 H 4.197033 4.772954 5.746888 0.973076 3.156193 35 H 2.829445 2.244550 6.199524 3.356616 4.129591 36 H 2.454710 7.142764 10.642161 6.093043 6.854590 37 H 4.420111 8.620827 11.417240 6.629215 7.276893 38 H 6.774696 10.722913 12.777698 8.047469 8.791840 39 H 7.120377 9.736900 9.936257 5.870948 7.470638 40 H 4.915589 7.350755 8.112029 3.693123 5.618213 41 H 6.585797 4.512556 2.588095 2.256526 3.704496 42 H 8.827931 4.507057 2.584959 5.983989 6.025385 43 H 7.278133 2.555346 4.507364 5.757015 5.377804 44 H 4.105797 2.295231 6.118575 3.357969 2.080316 45 H 3.526805 3.832187 6.739248 2.715679 2.044149 46 H 4.207877 4.675082 5.556794 2.570021 5.122944 47 H 3.481033 4.404511 6.601882 3.911972 5.939083 48 H 4.616981 3.535665 4.887085 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447681 6.414619 0.000000 9 N 9.190254 11.290220 7.630518 0.000000 10 C 1.319282 1.359562 5.732039 9.979258 0.000000 11 C 2.202630 1.318566 5.645641 11.346024 2.086793 12 C 2.430018 3.601010 3.344921 10.006760 3.469656 13 C 3.282672 4.356646 2.974076 10.027459 4.252450 14 C 4.607002 5.853980 2.479452 10.053548 5.703582 15 C 5.700242 6.844383 3.167939 10.355499 6.711073 16 C 4.724335 6.413995 1.300721 8.886790 5.983579 17 C 6.065088 8.057217 2.307928 7.753768 7.382664 18 C 5.265425 7.373966 1.381142 6.861435 6.570152 19 C 8.261012 10.415324 6.489955 1.157538 9.133042 20 C 5.649316 7.878238 2.466404 5.387166 6.875811 21 C 6.560156 8.810369 3.730929 4.830874 7.750909 22 C 7.282491 9.536670 4.876415 3.507835 8.368234 23 C 7.200837 9.415400 5.083658 2.596174 8.190299 24 C 6.378905 8.546186 4.250990 3.510431 7.362655 25 C 5.547874 7.735251 2.869656 4.834082 6.661091 26 C 3.987761 4.264529 4.440460 11.389602 4.582998 27 C 4.332536 4.299985 5.227954 11.612545 4.652992 28 C 5.402595 4.840032 6.576726 12.943880 5.477688 29 C 6.096998 5.319727 7.230974 14.001168 6.166678 30 C 5.857419 5.287010 6.687479 13.824796 6.113182 31 C 4.870288 4.779173 5.350018 12.580575 5.370584 32 H 2.098774 2.151100 6.358183 9.699380 1.080449 33 H 3.230766 2.148938 6.126429 12.281251 3.148186 34 H 3.150522 4.899663 2.014178 8.194386 4.260285 35 H 5.106711 6.113585 3.321535 10.946376 6.145232 36 H 6.940868 8.957795 3.350043 7.703748 8.247733 37 H 6.925689 9.130280 4.066800 5.637160 8.143786 38 H 8.114105 10.352569 5.836260 3.484154 9.172029 39 H 6.637183 8.692290 4.894427 3.489060 7.496994 40 H 5.131499 7.207617 2.519777 5.651058 6.214393 41 H 4.121606 4.356217 4.998770 10.840695 4.443335 42 H 7.034675 6.027897 8.306539 15.012992 6.976966 43 H 6.654334 5.975692 7.432196 14.712765 6.891139 44 H 3.260155 3.978144 4.038446 10.910339 4.128315 45 H 2.507677 4.192816 2.725468 9.139255 3.744958 46 H 5.566478 6.846299 2.972430 9.619685 6.560274 47 H 6.612988 7.848079 3.467461 10.531946 7.687566 48 H 6.029061 6.828488 4.172797 11.314947 6.890318 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333021 1.550266 0.000000 14 C 4.757623 2.549382 1.560270 0.000000 15 C 5.823529 3.914539 2.549997 1.534531 0.000000 16 C 5.431626 2.956348 2.519631 1.506444 2.483365 17 C 7.213106 4.762195 4.813485 3.913986 4.678860 18 C 6.667167 4.353039 4.272873 3.670874 4.347055 19 C 10.385730 8.933546 8.947010 8.926926 9.259603 20 C 7.386352 5.330594 5.292682 4.938316 5.478896 21 C 8.372725 6.360340 6.527324 6.144204 6.769022 22 C 9.256076 7.441167 7.598473 7.344074 7.883123 23 C 9.257089 7.635361 7.636899 7.540428 7.922597 24 C 8.374812 6.804577 6.617293 6.602952 6.862131 25 C 7.393736 5.607282 5.359721 5.239835 5.551370 26 C 3.205034 2.505160 1.524030 2.531367 3.009602 27 C 3.569655 3.563509 2.535950 3.625588 3.681191 28 C 4.204098 4.693594 3.806596 4.771750 4.692900 29 C 4.523412 5.049162 4.346902 5.122644 5.146821 30 C 4.235862 4.365413 3.842878 4.415225 4.688501 31 C 3.582366 3.090258 2.554042 3.111854 3.648933 32 H 3.129744 4.454817 5.178722 6.607736 7.554662 33 H 1.081590 2.861300 3.526438 4.816828 5.837190 34 H 4.286247 2.623751 1.931512 2.535156 3.104348 35 H 4.894163 2.767988 2.165905 1.093312 2.160812 36 H 8.138247 5.720006 5.871740 4.950026 5.679512 37 H 8.608142 6.503349 6.806550 6.303176 7.046137 38 H 10.094345 8.299898 8.557984 8.275947 8.865292 39 H 8.629223 7.271633 6.968807 7.084545 7.205213 40 H 6.840904 5.127894 4.648354 4.614634 4.772286 41 H 3.862389 3.811517 2.736678 3.877046 3.824734 42 H 5.346662 6.093769 5.429759 6.175058 6.117196 43 H 4.899810 5.042318 4.687668 5.084943 5.405496 44 H 2.747939 1.091580 2.187543 2.818091 4.240467 45 H 3.314354 1.091654 2.179216 2.761388 4.184372 46 H 5.982362 4.193080 2.765705 2.163124 1.091755 47 H 6.787211 4.713365 3.502533 2.171118 1.092226 48 H 5.787520 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861347 6.237157 5.763762 10.335510 6.785593 27 C 4.890111 7.258671 6.596396 10.621772 7.433172 28 C 6.140459 8.542984 7.946292 11.971172 8.814871 29 C 6.575290 8.973353 8.565768 12.989023 9.583416 30 C 5.852851 8.173772 7.947287 12.763696 9.096324 31 C 4.503858 6.807987 6.584598 11.500523 7.753975 32 H 6.773948 7.998782 7.095075 8.946463 7.191464 33 H 5.693387 7.603783 7.196353 11.290287 8.066555 34 H 2.520428 4.276868 3.260447 7.141409 3.854667 35 H 2.120298 4.255843 4.327323 9.806129 5.703016 36 H 3.489865 1.079702 2.208475 6.600049 2.934539 37 H 4.817415 2.737757 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671213 3.405930 39 H 6.184767 5.878039 4.636286 2.673148 3.405366 40 H 3.773056 4.023582 2.683425 4.600162 2.149239 41 H 4.929686 7.190506 6.351822 9.893570 7.003710 42 H 7.640945 10.040315 9.644299 14.015379 10.657399 43 H 6.484588 8.710022 8.627453 13.633687 9.850302 44 H 3.350853 5.077137 4.945568 9.820755 6.065284 45 H 2.564654 3.917607 3.498762 8.054247 4.423659 46 H 2.756093 4.794461 4.178828 8.560460 5.074219 47 H 2.696593 4.495744 4.397924 9.428024 5.583072 48 H 3.437422 5.712140 5.401731 10.235137 6.524627 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093793 9.061965 7.971372 6.754736 27 C 8.751024 9.672306 9.444918 8.241370 7.146404 28 C 10.132825 11.058622 10.814648 9.593384 8.518183 29 C 10.859759 11.884553 11.769897 10.607428 9.452318 30 C 10.304336 11.425944 11.472136 10.405703 9.165785 31 C 8.940050 10.082334 10.183061 9.164762 7.896097 32 H 7.982290 8.432876 8.146366 7.365805 6.854331 33 H 9.077842 10.047930 10.109743 9.213200 8.150538 34 H 5.174314 6.057492 5.889050 4.773847 3.597145 35 H 6.796324 8.068484 8.396100 7.547152 6.170819 36 H 2.925987 4.245393 5.259720 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343121 9.149833 8.788601 7.530015 6.536119 42 H 11.939419 12.954798 12.814476 11.632912 10.497722 43 H 11.007518 12.181134 12.313536 11.296718 10.024924 44 H 7.008712 8.169697 8.492725 7.736827 6.502480 45 H 5.356012 6.449662 6.740588 6.029497 4.845868 46 H 6.431637 7.416983 7.286503 6.129565 4.898048 47 H 6.784132 7.936626 8.077159 7.109185 5.797242 48 H 7.829233 8.930207 8.920991 7.809493 6.527298 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554562 5.485342 6.280393 7.059702 7.113811 33 H 3.026860 3.487264 3.855176 3.856280 3.435111 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739970 4.020298 4.968254 5.018359 4.062287 36 H 7.287986 8.332385 9.610016 10.006606 9.160404 37 H 8.325716 9.172170 10.535249 11.145496 10.466504 38 H 10.066373 10.689633 12.075830 12.870028 12.364833 39 H 8.212258 8.300862 9.605836 10.714761 10.652804 40 H 5.947433 6.223848 7.576549 8.563061 8.369571 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950435 4.019816 45 H 3.456556 4.470872 5.687098 6.109394 5.412456 46 H 3.350329 3.701523 4.811678 5.527910 5.299261 47 H 4.010481 4.736434 5.665496 5.999399 5.443902 48 H 2.669618 3.181067 3.946565 4.291779 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409414 0.000000 33 H 2.986493 4.162658 0.000000 34 H 4.436317 4.886855 4.869228 0.000000 35 H 2.792340 7.124763 4.744676 3.536189 0.000000 36 H 7.799146 8.818151 8.532593 5.316169 5.198978 37 H 9.084521 8.445262 9.245024 5.701573 6.801173 38 H 11.008122 9.197425 10.888889 7.080186 8.937891 39 H 9.483509 7.405357 9.496177 5.052356 8.091733 40 H 7.155477 6.468795 7.561480 2.809111 5.629084 41 H 3.371488 5.128959 4.060069 3.180576 4.515075 42 H 3.388359 7.822359 4.617677 6.935595 6.025899 43 H 2.133850 7.911397 3.967269 6.558013 4.529553 44 H 2.788526 5.163077 2.713095 3.618790 2.592111 45 H 4.095021 4.590949 3.806561 2.511065 3.091579 46 H 4.293511 7.293235 6.157290 2.655526 3.062374 47 H 4.447099 8.529565 6.765444 3.931327 2.517695 48 H 3.119442 7.773451 5.643881 3.749558 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267225 8.877219 10.190178 7.484682 5.566176 42 H 11.068917 12.228630 13.944419 11.701690 9.589302 43 H 9.644334 11.083476 13.086470 11.598472 9.273433 44 H 5.964852 7.004255 8.971416 8.267068 6.075253 45 H 4.824983 5.460599 7.270258 6.604307 4.538367 46 H 5.807143 6.867410 8.445308 6.357551 4.010942 47 H 5.388812 6.974135 8.871861 7.525292 5.128675 48 H 6.710658 8.108236 9.922735 8.075977 5.683231 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947206 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530340 6.492398 6.135802 4.755699 4.369865 47 H 4.901909 6.921627 6.028561 4.926377 4.844846 48 H 3.519745 5.195812 4.634684 4.446659 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722904 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922787932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000030 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2354 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3123 1513. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000081 -0.000004313 -0.000002082 2 9 -0.000001153 -0.000001799 -0.000000544 3 9 0.000002003 0.000004306 0.000001493 4 8 0.000000776 0.000001203 0.000000325 5 7 -0.000002772 0.000001079 0.000001531 6 7 -0.000002967 0.000001824 0.000001677 7 7 -0.000003858 0.000003171 0.000002908 8 7 0.000000796 -0.000001220 -0.000000759 9 7 0.000001217 0.000001577 0.000000405 10 6 -0.000003751 0.000003303 0.000002731 11 6 -0.000003723 0.000001751 0.000002082 12 6 -0.000001904 -0.000000314 0.000000447 13 6 -0.000000136 -0.000000021 0.000000115 14 6 0.000001003 -0.000001419 -0.000001085 15 6 0.000002789 -0.000001156 -0.000001426 16 6 0.000000692 -0.000002328 -0.000001214 17 6 -0.000000051 -0.000003985 -0.000001894 18 6 0.000000415 -0.000002145 -0.000001441 19 6 0.000000859 0.000000963 -0.000000115 20 6 0.000000508 -0.000001442 -0.000000812 21 6 -0.000000169 -0.000002241 -0.000000944 22 6 0.000000169 -0.000001551 -0.000000760 23 6 0.000000944 0.000000098 -0.000000145 24 6 0.000001630 0.000000895 0.000000100 25 6 0.000001587 0.000000058 -0.000000439 26 6 0.000000222 0.000000684 0.000000270 27 6 0.000001129 0.000002175 0.000000742 28 6 0.000001073 0.000002867 0.000001008 29 6 0.000000603 0.000001865 0.000000738 30 6 -0.000000151 0.000000277 0.000000226 31 6 -0.000000457 -0.000000200 -0.000000137 32 1 -0.000004030 0.000004147 0.000003302 33 1 -0.000003512 0.000001389 0.000001700 34 1 0.000000666 0.000000846 0.000000188 35 1 0.000000314 -0.000002436 -0.000001311 36 1 -0.000000262 -0.000004859 -0.000002301 37 1 -0.000000891 -0.000003427 -0.000001430 38 1 -0.000000590 -0.000002062 -0.000000885 39 1 0.000002293 0.000002159 0.000000313 40 1 0.000002033 0.000000761 -0.000000277 41 1 0.000001496 0.000002988 0.000001026 42 1 0.000000733 0.000002360 0.000000957 43 1 -0.000000700 -0.000000509 -0.000000011 44 1 -0.000002615 -0.000001279 0.000000176 45 1 -0.000002211 -0.000000835 0.000000270 46 1 0.000003457 -0.000000203 -0.000001151 47 1 0.000003483 -0.000002243 -0.000002197 48 1 0.000003092 -0.000000759 -0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004859 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000079 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 79 DE= 4.09D-12 DEPred=-5.67D-12 R=-7.22D-01 Trust test=-7.22D-01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00130 0.00290 0.00385 0.00389 0.00688 Eigenvalues --- 0.00997 0.01067 0.01293 0.01344 0.01643 Eigenvalues --- 0.01721 0.01823 0.01939 0.02100 0.02105 Eigenvalues --- 0.02153 0.02161 0.02191 0.02200 0.02203 Eigenvalues --- 0.02209 0.02220 0.02227 0.02232 0.02241 Eigenvalues --- 0.02255 0.02266 0.02277 0.02292 0.02450 Eigenvalues --- 0.02487 0.02769 0.03050 0.03601 0.04564 Eigenvalues --- 0.04931 0.05043 0.05407 0.05566 0.05673 Eigenvalues --- 0.05764 0.05943 0.06545 0.06972 0.07166 Eigenvalues --- 0.08101 0.08268 0.08572 0.09531 0.12696 Eigenvalues --- 0.15028 0.15460 0.15931 0.15940 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16022 0.16046 0.16163 0.16914 0.17352 Eigenvalues --- 0.18892 0.19873 0.21666 0.21982 0.22046 Eigenvalues --- 0.22750 0.22973 0.23461 0.23749 0.24174 Eigenvalues --- 0.24645 0.24836 0.24924 0.24974 0.25006 Eigenvalues --- 0.25256 0.25663 0.25976 0.26772 0.27786 Eigenvalues --- 0.29006 0.29264 0.29663 0.30680 0.31937 Eigenvalues --- 0.33260 0.33375 0.33961 0.34522 0.34591 Eigenvalues --- 0.34677 0.34732 0.35002 0.35385 0.35490 Eigenvalues --- 0.35516 0.35544 0.35580 0.35597 0.35694 Eigenvalues --- 0.35735 0.35918 0.36238 0.36266 0.37459 Eigenvalues --- 0.38571 0.39108 0.40425 0.42537 0.42689 Eigenvalues --- 0.43218 0.43859 0.45810 0.46010 0.46651 Eigenvalues --- 0.46935 0.47113 0.47438 0.47644 0.48005 Eigenvalues --- 0.48097 0.49358 0.50083 0.50967 0.52410 Eigenvalues --- 0.53242 0.54126 0.54594 0.56992 0.59952 Eigenvalues --- 0.64700 0.67905 1.29707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.39681934D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30035590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 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0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.940079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963192 7.935098 6.652480 2 9 0 -2.032111 10.792606 2.892858 3 9 0 2.331504 9.568300 -0.072480 4 8 0 1.107672 8.410860 4.417634 5 7 0 1.139628 11.153826 5.063914 6 7 0 2.169622 10.877860 5.888369 7 7 0 2.736034 12.511801 4.433128 8 7 0 -0.479094 7.355699 6.488458 9 7 0 3.707081 4.240272 12.055763 10 6 0 3.099873 11.716659 5.474175 11 6 0 1.497596 12.123436 4.200619 12 6 0 -0.086601 10.387368 5.130833 13 6 0 -0.046800 9.169950 4.171857 14 6 0 -1.327774 8.298850 4.358221 15 6 0 -1.293995 7.069450 3.440494 16 6 0 -1.458105 7.853037 5.791274 17 6 0 -2.195153 7.250733 8.028151 18 6 0 -0.874529 7.014084 7.766928 19 6 0 2.936012 4.712729 11.333176 20 6 0 0.108771 6.431318 8.698229 21 6 0 -0.140804 6.387407 10.075629 22 6 0 0.780797 5.822370 10.942782 23 6 0 1.975732 5.298503 10.436289 24 6 0 2.241185 5.346201 9.063908 25 6 0 1.310426 5.910300 8.204088 26 6 0 0.049439 9.668488 2.734893 27 6 0 1.164437 9.370388 1.952900 28 6 0 1.249224 9.868027 0.661417 29 6 0 0.262419 10.663503 0.101323 30 6 0 -0.854616 10.967690 0.872875 31 6 0 -0.938850 10.468389 2.161525 32 1 0 4.072651 11.761281 5.942236 33 1 0 0.829933 12.506526 3.440814 34 1 0 1.008731 8.009096 5.298357 35 1 0 -2.196738 8.914588 4.111037 36 1 0 -2.751957 7.043054 8.929592 37 1 0 -1.053471 6.814194 10.477907 38 1 0 0.587578 5.791351 12.009052 39 1 0 3.170316 4.940301 8.680057 40 1 0 1.505474 5.945670 7.138549 41 1 0 1.961408 8.760553 2.358324 42 1 0 0.373051 11.032171 -0.911266 43 1 0 -1.659537 11.585446 0.492360 44 1 0 -0.930246 11.037345 4.891376 45 1 0 -0.179695 10.045024 6.163229 46 1 0 -0.401078 6.477165 3.649839 47 1 0 -2.177357 6.448417 3.604653 48 1 0 -1.274249 7.375623 2.392136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813214 0.000000 3 F 8.713567 5.416022 0.000000 4 O 4.668279 4.225624 4.795681 0.000000 5 N 5.451320 3.860556 5.506088 2.818255 0.000000 6 N 5.965694 5.160903 6.105152 3.062171 1.347876 7 N 7.638908 5.297478 5.397069 4.412428 2.188721 8 N 2.556042 5.210809 7.472682 2.814162 4.367534 9 N 9.345573 12.642398 13.318197 9.082496 10.162430 10 C 7.242194 5.818448 5.997601 4.001681 2.080302 11 C 6.591846 3.992515 5.048118 3.739299 1.346686 12 C 4.074779 2.992952 5.795910 2.416925 1.447609 13 C 4.022897 2.865365 4.881537 1.403364 2.477729 14 C 2.840869 2.976945 5.884975 2.438745 3.838876 15 C 3.721883 3.834920 5.632893 2.919279 5.023957 16 C 1.736000 4.167896 7.189359 2.963321 4.262919 17 C 1.717763 6.240407 9.564620 5.028954 5.928035 18 C 2.540231 6.274853 8.846411 4.134958 5.338593 19 C 8.191042 11.527624 12.410922 8.052559 9.166153 20 C 3.985398 7.570108 9.576353 4.820776 6.047561 21 C 4.698848 8.635683 10.918540 6.137261 7.033885 22 C 6.073530 9.870004 11.737661 7.027424 7.944449 23 C 6.757352 10.156344 11.348655 6.831142 7.990387 24 C 6.293085 9.273956 10.065182 5.680216 7.137359 25 C 4.977058 7.951014 9.106325 4.542152 6.114280 26 C 5.237182 2.370959 3.619282 2.352255 2.969694 27 C 6.417432 3.622727 2.345928 2.645530 3.586039 28 C 7.574530 4.074474 1.341555 4.031444 4.587731 29 C 7.795282 3.615827 2.347507 4.941598 5.063321 30 C 6.859048 2.344670 3.606016 4.790957 4.645047 31 C 5.539333 1.354691 4.061545 3.675828 3.635073 32 H 8.040350 6.892399 6.634574 4.726609 3.121390 33 H 6.752818 3.380691 4.819868 4.219692 2.135454 34 H 4.197059 4.772953 5.746889 0.973076 3.156173 35 H 2.829450 2.244552 6.199527 3.356616 4.129588 36 H 2.454709 7.142791 10.642168 6.093061 6.854658 37 H 4.420108 8.620816 11.417261 6.629238 7.276909 38 H 6.774694 10.722887 12.777716 8.047481 8.791805 39 H 7.120379 9.736858 9.936242 5.870906 7.470480 40 H 4.915594 7.350727 8.112011 3.693072 5.618081 41 H 6.585806 4.512556 2.588095 2.256525 3.704497 42 H 8.827947 4.507056 2.584959 5.983988 6.025381 43 H 7.278162 2.555347 4.507364 5.757015 5.377800 44 H 4.105886 2.295230 6.118576 3.357970 2.080316 45 H 3.526899 3.832186 6.739247 2.715679 2.044149 46 H 4.207832 4.675074 5.556778 2.570022 5.122942 47 H 3.480949 4.404512 6.601879 3.911974 5.939083 48 H 4.616933 3.535655 4.887087 3.293616 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447632 6.414579 0.000000 9 N 9.190109 11.290070 7.630519 0.000000 10 C 1.319282 1.359562 5.731993 9.979096 0.000000 11 C 2.202630 1.318566 5.645602 11.345897 2.086793 12 C 2.430018 3.601010 3.344879 10.006671 3.469656 13 C 3.282667 4.356650 2.974059 10.027428 4.252447 14 C 4.606998 5.853982 2.479456 10.053555 5.703581 15 C 5.700239 6.844388 3.167978 10.355572 6.711072 16 C 4.724340 6.414004 1.300721 8.886791 5.983585 17 C 6.065145 8.057272 2.307928 7.753766 7.382722 18 C 5.265416 7.373960 1.381142 6.861435 6.570144 19 C 8.260879 10.415189 6.489956 1.157538 9.132895 20 C 5.649262 7.878189 2.466405 5.387165 6.875757 21 C 6.560136 8.810347 3.730929 4.830873 7.750890 22 C 7.282438 9.536615 4.876415 3.507834 8.368179 23 C 7.200722 9.415289 5.083660 2.596173 8.190177 24 C 6.378749 8.546042 4.250993 3.510431 7.362491 25 C 5.547741 7.735135 2.869659 4.834082 6.660957 26 C 3.987753 4.264531 4.440450 11.389578 4.582993 27 C 4.332527 4.299991 5.227950 11.612535 4.652986 28 C 5.402586 4.840037 6.576723 12.943872 5.477681 29 C 6.096989 5.319728 7.230968 14.001151 6.166670 30 C 5.857411 5.287007 6.687471 13.824768 6.113174 31 C 4.870281 4.779172 5.350007 12.580543 5.370578 32 H 2.098774 2.151100 6.358137 9.699198 1.080449 33 H 3.230766 2.148938 6.126395 12.281135 3.148186 34 H 3.150491 4.899648 2.014173 8.194367 4.260260 35 H 5.106706 6.113585 3.321531 10.946368 6.145228 36 H 6.940945 8.957869 3.350043 7.703746 8.247812 37 H 6.925719 9.130303 4.066798 5.637159 8.143818 38 H 8.114074 10.352533 5.836260 3.484153 9.171996 39 H 6.636982 8.692101 4.894430 3.489061 7.496778 40 H 5.131330 7.207472 2.519783 5.651057 6.214222 41 H 4.121597 4.356228 4.998767 10.840694 4.443332 42 H 7.034665 6.027897 8.306534 15.012977 6.976958 43 H 6.654326 5.975687 7.432187 14.712731 6.891131 44 H 3.260155 3.978143 4.038406 10.910244 4.128314 45 H 2.507680 4.192817 2.725415 9.139154 3.744960 46 H 5.566474 6.846301 2.972485 9.619782 6.560271 47 H 6.612984 7.848083 3.467505 10.532036 7.687564 48 H 6.029060 6.828495 4.172831 11.315023 6.890320 11 12 13 14 15 11 C 0.000000 12 C 2.527629 0.000000 13 C 3.333026 1.550267 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823533 3.914540 2.549997 1.534531 0.000000 16 C 5.431634 2.956356 2.519634 1.506445 2.483366 17 C 7.213156 4.762239 4.813504 3.913986 4.678840 18 C 6.667159 4.353030 4.272871 3.670877 4.347073 19 C 10.385614 8.933463 8.946981 8.926933 9.259671 20 C 7.386307 5.330555 5.292669 4.938320 5.478936 21 C 8.372701 6.360318 6.527320 6.144207 6.769051 22 C 9.256024 7.441125 7.598462 7.344077 7.883165 23 C 9.256992 7.635288 7.636874 7.540434 7.922658 24 C 8.374689 6.804487 6.617258 6.602962 6.862206 25 C 7.393635 5.607202 5.359689 5.239844 5.551438 26 C 3.205040 2.505159 1.524030 2.531367 3.009599 27 C 3.569665 3.563510 2.535950 3.625587 3.681188 28 C 4.204107 4.693594 3.806597 4.771750 4.692895 29 C 4.523415 5.049161 4.346903 5.122643 5.146815 30 C 4.235862 4.365412 3.842879 4.415226 4.688496 31 C 3.582367 3.090256 2.554043 3.111854 3.648928 32 H 3.129743 4.454816 5.178718 6.607733 7.554660 33 H 1.081590 2.861298 3.526447 4.816833 5.837197 34 H 4.286235 2.623737 1.931510 2.535167 3.104374 35 H 4.894163 2.767986 2.165905 1.093312 2.160812 36 H 8.138314 5.720064 5.871763 4.950025 5.679484 37 H 8.608155 6.503354 6.806559 6.303175 7.046147 38 H 10.094308 8.299867 8.557978 8.275949 8.865327 39 H 8.629066 7.271523 6.968761 7.084557 7.205302 40 H 6.840780 5.127797 4.648311 4.614648 4.772370 41 H 3.862402 3.811518 2.736678 3.877045 3.824731 42 H 5.346665 6.093768 5.429759 6.175058 6.117190 43 H 4.899807 5.042316 4.687669 5.084944 5.405491 44 H 2.747936 1.091580 2.187544 2.818091 4.240467 45 H 3.314353 1.091653 2.179215 2.761388 4.184374 46 H 5.982365 4.193081 2.765701 2.163124 1.091755 47 H 6.787215 4.713366 3.502533 2.171119 1.092226 48 H 5.787526 4.240469 2.809564 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229631 0.000000 21 C 4.715831 3.026194 2.502235 3.721930 1.400517 22 C 5.972799 4.403586 3.774432 2.455333 2.420838 23 C 6.316095 5.196789 4.265289 1.438636 2.790997 24 C 5.538873 4.937725 3.764527 2.456348 2.420411 25 C 4.154596 3.757233 2.486660 3.723962 1.399860 26 C 3.861349 6.237172 5.763762 10.335488 6.785585 27 C 4.890112 7.258682 6.596398 10.621762 7.433171 28 C 6.140460 8.542993 7.946295 11.971165 8.814871 29 C 6.575292 8.973364 8.565769 12.989007 9.583412 30 C 5.852854 8.173786 7.947286 12.763670 9.096315 31 C 4.503862 6.808004 6.584596 11.500494 7.753964 32 H 6.773952 7.998841 7.095067 8.946299 7.191408 33 H 5.693394 7.603826 7.196344 11.290182 8.066513 34 H 2.520437 4.276887 3.260454 7.141392 3.854665 35 H 2.120298 4.255842 4.327319 9.806122 5.703011 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737756 2.724222 4.589511 2.159782 38 H 6.862662 5.071583 4.650639 2.671212 3.405930 39 H 6.184771 5.878038 4.636286 2.673149 3.405366 40 H 3.773063 4.023583 2.683427 4.600160 2.149240 41 H 4.929686 7.190514 6.351825 9.893568 7.003713 42 H 7.640946 10.040325 9.644300 14.015365 10.657396 43 H 6.484592 8.710038 8.627452 13.633656 9.850291 44 H 3.350860 5.077182 4.945557 9.820667 6.065242 45 H 2.564662 3.917661 3.498749 8.054151 4.423608 46 H 2.756097 4.794447 4.178858 8.560553 5.074277 47 H 2.696589 4.495705 4.397940 9.428108 5.583117 48 H 3.437421 5.712121 5.401747 10.235208 6.524666 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093786 9.061947 7.971346 6.754714 27 C 8.751032 9.672310 9.444911 8.241354 7.146389 28 C 10.132832 11.058627 10.814643 9.593371 8.518171 29 C 10.859759 11.884549 11.769885 10.607410 9.452304 30 C 10.304329 11.425931 11.472115 10.405679 9.165767 31 C 8.940042 10.082319 10.183037 9.164733 7.896074 32 H 7.982272 8.432819 8.146232 7.365621 6.854184 33 H 9.077815 10.047879 10.109655 9.213093 8.150451 34 H 5.174325 6.057496 5.889037 4.773817 3.597115 35 H 6.796313 8.068473 8.396094 7.547151 6.170819 36 H 2.925987 4.245392 5.259718 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407018 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146542 1.083821 41 H 8.343136 9.149846 8.788602 7.530003 6.536106 42 H 11.939420 12.954796 12.814466 11.632897 10.497710 43 H 11.007507 12.181116 12.313511 11.296692 10.024904 44 H 7.008682 8.169647 8.492648 7.736738 6.502404 45 H 5.355983 6.449611 6.740503 6.029390 4.845772 46 H 6.431686 7.417048 7.286588 6.129664 4.898139 47 H 6.784159 7.936671 8.077234 7.109280 5.797328 48 H 7.829262 8.930249 8.921054 7.809569 6.527366 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403873 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554554 5.485333 6.280383 7.059691 7.113801 33 H 3.026872 3.487283 3.855196 3.856294 3.435117 34 H 3.200808 3.615169 5.001467 5.883198 5.640056 35 H 2.739972 4.020300 4.968257 5.018363 4.062291 36 H 7.288005 8.332398 9.610028 10.006620 9.160423 37 H 8.325724 9.172186 10.535264 11.145503 10.466504 38 H 10.066370 10.689643 12.075839 12.870027 12.364822 39 H 8.212223 8.300836 9.605815 10.714737 10.652774 40 H 5.947403 6.223821 7.576529 8.563041 8.369550 41 H 2.149832 1.082326 2.147836 3.406146 3.874016 42 H 3.906255 3.404594 2.143884 1.083279 2.166676 43 H 3.409440 3.874853 3.382159 2.167211 1.083657 44 H 2.735685 3.975058 4.899995 4.950436 4.019816 45 H 3.456554 4.470872 5.687097 6.109392 5.412455 46 H 3.350319 3.701510 4.811664 5.527895 5.299249 47 H 4.010481 4.736432 5.665494 5.999398 5.443903 48 H 2.669619 3.181070 3.946566 4.291775 3.922651 31 32 33 34 35 31 C 0.000000 32 H 6.409406 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886827 4.869221 0.000000 35 H 2.792343 7.124759 4.744676 3.536195 0.000000 36 H 7.799167 8.818233 8.532651 5.316190 5.198978 37 H 9.084520 8.445302 9.245028 5.701598 6.801158 38 H 11.008109 9.197394 10.888848 7.080197 8.937878 39 H 9.483474 7.405110 9.496043 5.052311 8.091735 40 H 7.155451 6.468609 7.561378 2.809054 5.629092 41 H 3.371487 5.128951 4.060091 3.180578 4.515076 42 H 3.388359 7.822348 4.617690 6.935596 6.025903 43 H 2.133850 7.911387 3.967270 6.558014 4.529557 44 H 2.788525 5.163077 2.713089 3.618779 2.592109 45 H 4.095020 4.590951 3.806558 2.511049 3.091575 46 H 4.293501 7.293231 6.157294 2.655557 3.062373 47 H 4.447100 8.529562 6.765451 3.931350 2.517697 48 H 3.119436 7.773452 5.643889 3.749587 2.484758 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289448 4.958237 4.298491 0.000000 40 H 4.747399 4.295794 4.958643 2.481676 0.000000 41 H 8.267235 8.877243 10.190197 7.484658 5.566147 42 H 11.068930 12.228637 13.944419 11.701669 9.589285 43 H 9.644355 11.083470 13.086453 11.598440 9.273413 44 H 5.964912 7.004250 8.971374 8.266962 6.075168 45 H 4.825051 5.460605 7.270220 6.604181 4.538254 46 H 5.807120 6.867439 8.445366 6.357665 4.011050 47 H 5.388760 6.974134 8.871895 7.525407 5.128784 48 H 6.710629 8.108245 9.922771 8.076070 5.683314 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947206 4.492619 0.000000 45 H 4.550988 7.164388 6.059833 1.779223 0.000000 46 H 3.530327 6.492383 6.135790 4.755699 4.369869 47 H 4.901906 6.921626 6.028562 4.926378 4.844847 48 H 3.519751 5.195807 4.634674 4.446656 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367019 0.0722911 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0930337281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000079 -0.000032 0.000028 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3494 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000410 -0.000004261 -0.000002157 2 9 -0.000001190 -0.000001782 -0.000000576 3 9 0.000002058 0.000004345 0.000001396 4 8 0.000000755 0.000000982 0.000000376 5 7 -0.000003326 0.000001522 0.000001324 6 7 -0.000002547 0.000001903 0.000001713 7 7 -0.000003847 0.000002684 0.000002889 8 7 0.000000565 -0.000001435 -0.000000900 9 7 0.000000937 0.000001657 0.000000118 10 6 -0.000003569 0.000003570 0.000002993 11 6 -0.000004022 0.000001488 0.000002224 12 6 -0.000001713 -0.000000872 0.000000295 13 6 -0.000000483 0.000000596 0.000000159 14 6 0.000001495 -0.000001635 -0.000000943 15 6 0.000002852 -0.000001038 -0.000001242 16 6 0.000000236 -0.000002250 -0.000001236 17 6 -0.000000114 -0.000003826 -0.000001708 18 6 0.000000502 -0.000002275 -0.000001341 19 6 0.000001624 0.000000571 0.000000637 20 6 0.000000655 -0.000001468 -0.000000720 21 6 -0.000000102 -0.000002255 -0.000001351 22 6 0.000000056 -0.000001463 -0.000000941 23 6 0.000000679 0.000000209 -0.000000251 24 6 0.000001379 0.000001046 -0.000000147 25 6 0.000001389 0.000000152 -0.000000329 26 6 0.000000318 0.000000549 0.000000085 27 6 0.000001241 0.000002082 0.000000761 28 6 0.000000751 0.000002846 0.000001321 29 6 0.000000878 0.000001906 0.000000444 30 6 -0.000000145 0.000000189 0.000000370 31 6 -0.000000512 -0.000000228 -0.000000007 32 1 -0.000003988 0.000004227 0.000003336 33 1 -0.000003399 0.000001434 0.000001629 34 1 0.000000598 0.000000984 0.000000102 35 1 0.000000270 -0.000002385 -0.000001394 36 1 -0.000000220 -0.000004882 -0.000002302 37 1 -0.000000927 -0.000003386 -0.000001404 38 1 -0.000000532 -0.000002109 -0.000000790 39 1 0.000002367 0.000002085 0.000000367 40 1 0.000002009 0.000000767 -0.000000300 41 1 0.000001464 0.000003120 0.000001015 42 1 0.000000708 0.000002336 0.000000999 43 1 -0.000000779 -0.000000517 -0.000000032 44 1 -0.000002628 -0.000001178 -0.000000009 45 1 -0.000002150 -0.000000725 0.000000395 46 1 0.000003403 -0.000000152 -0.000001231 47 1 0.000003415 -0.000002306 -0.000002209 48 1 0.000003178 -0.000000818 -0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004882 RMS 0.000001846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000110 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 80 DE= 1.41D-11 DEPred=-4.94D-11 R=-2.85D-01 Trust test=-2.85D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00284 0.00313 0.00403 0.00694 Eigenvalues --- 0.01009 0.01065 0.01292 0.01333 0.01642 Eigenvalues --- 0.01686 0.01820 0.01933 0.02099 0.02104 Eigenvalues --- 0.02152 0.02161 0.02192 0.02200 0.02203 Eigenvalues --- 0.02210 0.02220 0.02226 0.02231 0.02240 Eigenvalues --- 0.02256 0.02267 0.02277 0.02292 0.02450 Eigenvalues --- 0.02488 0.02709 0.03055 0.03594 0.04578 Eigenvalues --- 0.04951 0.05083 0.05410 0.05572 0.05674 Eigenvalues --- 0.05771 0.05941 0.06545 0.06915 0.07200 Eigenvalues --- 0.08074 0.08270 0.08519 0.09560 0.12729 Eigenvalues --- 0.15080 0.15536 0.15927 0.15952 0.15994 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16008 Eigenvalues --- 0.16021 0.16062 0.16145 0.16872 0.17403 Eigenvalues --- 0.18888 0.19880 0.21784 0.22043 0.22104 Eigenvalues --- 0.22853 0.22990 0.23457 0.23744 0.24237 Eigenvalues --- 0.24640 0.24831 0.24920 0.24958 0.24985 Eigenvalues --- 0.25246 0.25801 0.26010 0.26828 0.27723 Eigenvalues --- 0.28885 0.29285 0.29592 0.30710 0.31833 Eigenvalues --- 0.33142 0.33389 0.34089 0.34536 0.34598 Eigenvalues --- 0.34676 0.34727 0.34994 0.35384 0.35490 Eigenvalues --- 0.35517 0.35546 0.35574 0.35603 0.35660 Eigenvalues --- 0.35746 0.35914 0.36188 0.36311 0.37538 Eigenvalues --- 0.38555 0.39311 0.40427 0.42530 0.42804 Eigenvalues --- 0.43200 0.43731 0.45812 0.46040 0.46663 Eigenvalues --- 0.46937 0.47147 0.47455 0.47592 0.48010 Eigenvalues --- 0.48116 0.49169 0.50079 0.50919 0.52516 Eigenvalues --- 0.53363 0.54097 0.54618 0.56879 0.60059 Eigenvalues --- 0.64705 0.68115 1.29802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.33997933D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57000 0.43000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 -0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 -0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 -0.00000 -0.00000 1.92697 A13 2.14273 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 0.00000 0.00000 1.85667 A18 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 -0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 -0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 -0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 0.00000 1.91555 A34 1.92607 0.00000 -0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 -0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 0.00000 1.98747 A40 2.13286 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A49 2.09052 -0.00000 -0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 0.00000 -0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 -0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A59 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 -0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 -0.00000 -0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 -0.00000 0.00000 0.00000 2.12995 A68 2.04739 0.00000 0.00000 -0.00000 0.00000 2.04739 A69 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 -0.00000 -0.00000 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-0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 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 0.000036 0.000004 NO Predicted change in Energy=-3.072124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963173 7.935150 6.652499 2 9 0 -2.032118 10.792587 2.892843 3 9 0 2.331525 9.568310 -0.072468 4 8 0 1.107681 8.410875 4.417644 5 7 0 1.139606 11.153850 5.063909 6 7 0 2.169610 10.877893 5.888356 7 7 0 2.735992 12.511847 4.433118 8 7 0 -0.479091 7.355688 6.488458 9 7 0 3.707060 4.240201 12.055747 10 6 0 3.099847 11.716706 5.474160 11 6 0 1.497556 12.123468 4.200616 12 6 0 -0.086612 10.387376 5.130830 13 6 0 -0.046796 9.169955 4.171859 14 6 0 -1.327763 8.298844 4.358222 15 6 0 -1.293965 7.069437 3.440508 16 6 0 -1.458098 7.853043 5.791279 17 6 0 -2.195137 7.250781 8.028170 18 6 0 -0.874522 7.014096 7.766935 19 6 0 2.935996 4.712673 11.333164 20 6 0 0.108773 6.431313 8.698232 21 6 0 -0.140783 6.387433 10.075636 22 6 0 0.780812 5.822380 10.942784 23 6 0 1.975722 5.298465 10.436282 24 6 0 2.241156 5.346132 9.063897 25 6 0 1.310403 5.910248 8.204081 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164450 9.370395 1.952907 28 6 0 1.249237 9.868028 0.661422 29 6 0 0.262428 10.663493 0.101320 30 6 0 -0.854614 10.967671 0.872865 31 6 0 -0.938849 10.468376 2.161516 32 1 0 4.072628 11.761339 5.942215 33 1 0 0.829885 12.506555 3.440817 34 1 0 1.008737 8.009107 5.298364 35 1 0 -2.196731 8.914571 4.111028 36 1 0 -2.751937 7.043123 8.929618 37 1 0 -1.053430 6.814258 10.477921 38 1 0 0.587608 5.791384 12.009057 39 1 0 3.170268 4.940195 8.680039 40 1 0 1.505436 5.945596 7.138538 41 1 0 1.961425 8.760571 2.358339 42 1 0 0.373062 11.032156 -0.911271 43 1 0 -1.659540 11.585417 0.492343 44 1 0 -0.930264 11.037342 4.891366 45 1 0 -0.179705 10.045038 6.163228 46 1 0 -0.401046 6.477160 3.649868 47 1 0 -2.177325 6.448399 3.604662 48 1 0 -1.274208 7.375599 2.392146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813193 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668270 4.225625 4.795681 0.000000 5 N 5.451279 3.860554 5.506086 2.818261 0.000000 6 N 5.965661 5.160901 6.105132 3.062167 1.347877 7 N 7.638867 5.297468 5.397065 4.412438 2.188721 8 N 2.556041 5.210818 7.472684 2.814168 4.367558 9 N 9.345573 12.642418 13.318199 9.082506 10.162488 10 C 7.242159 5.818441 5.997584 4.001684 2.080302 11 C 6.591801 3.992507 5.048127 3.739311 1.346685 12 C 4.074739 2.992954 5.795909 2.416925 1.447609 13 C 4.022881 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976946 5.884976 2.438743 3.838876 15 C 3.721908 3.834925 5.632898 2.919273 5.023957 16 C 1.735999 4.167895 7.189360 2.963321 4.262917 17 C 1.717763 6.240397 9.564619 5.028949 5.928010 18 C 2.540230 6.274855 8.846411 4.134957 5.338598 19 C 8.191042 11.527642 12.410924 8.052568 9.166206 20 C 3.985398 7.570116 9.576353 4.820779 6.047584 21 C 4.698849 8.635685 10.918530 6.137252 7.033885 22 C 6.073530 9.870010 11.737652 7.027418 7.944462 23 C 6.757352 10.156359 11.348657 6.831149 7.990433 24 C 6.293082 9.273977 10.065193 5.680236 7.137430 25 C 4.977056 7.951033 9.106337 4.542173 6.114345 26 C 5.237171 2.370959 3.619282 2.352255 2.969693 27 C 6.417426 3.622727 2.345928 2.645530 3.586038 28 C 7.574524 4.074474 1.341556 4.031443 4.587728 29 C 7.795275 3.615827 2.347506 4.941598 5.063318 30 C 6.859036 2.344670 3.606016 4.790957 4.645044 31 C 5.539318 1.354691 4.061545 3.675828 3.635071 32 H 8.040318 6.892392 6.634547 4.726609 3.121391 33 H 6.752772 3.380684 4.819894 4.219711 2.135455 34 H 4.197048 4.772954 5.746888 0.973076 3.156186 35 H 2.829448 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142778 10.642166 6.093054 6.854626 37 H 4.420109 8.620808 11.417242 6.629219 7.276880 38 H 6.774695 10.722890 12.777702 8.047470 8.791804 39 H 7.120377 9.736886 9.936263 5.870937 7.470575 40 H 4.915589 7.350751 8.112034 3.693112 5.618170 41 H 6.585803 4.512557 2.588095 2.256525 3.704496 42 H 8.827940 4.507056 2.584959 5.983988 6.025378 43 H 7.278147 2.555346 4.507364 5.757014 5.377796 44 H 4.105837 2.295231 6.118576 3.357970 2.080315 45 H 3.526855 3.832190 6.739247 2.715680 2.044150 46 H 4.207853 4.675082 5.556792 2.570018 5.122945 47 H 3.480991 4.404514 6.601882 3.911971 5.939083 48 H 4.616958 3.535665 4.887087 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447659 6.414605 0.000000 9 N 9.190181 11.290153 7.630519 0.000000 10 C 1.319282 1.359562 5.732023 9.979184 0.000000 11 C 2.202630 1.318567 5.645625 11.345963 2.086793 12 C 2.430019 3.601009 3.344896 10.006707 3.469656 13 C 3.282662 4.356651 2.974067 10.027442 4.252446 14 C 4.606997 5.853982 2.479454 10.053552 5.703581 15 C 5.700233 6.844389 3.167959 10.355538 6.711069 16 C 4.724342 6.414003 1.300721 8.886790 5.983587 17 C 6.065127 8.057248 2.307928 7.753766 7.382704 18 C 5.265428 7.373968 1.381142 6.861435 6.570158 19 C 8.260946 10.415265 6.489955 1.157538 9.132976 20 C 5.649294 7.878220 2.466404 5.387165 6.875794 21 C 6.560142 8.810351 3.730927 4.830873 7.750898 22 C 7.282460 9.536637 4.876413 3.507834 8.368205 23 C 7.200781 9.415353 5.083659 2.596174 8.190246 24 C 6.378837 8.546136 4.250993 3.510431 7.362593 25 C 5.547821 7.735216 2.869660 4.834082 6.661046 26 C 3.987743 4.264528 4.440455 11.389590 4.582984 27 C 4.332511 4.299990 5.227953 11.612541 4.652973 28 C 5.402568 4.840032 6.576726 12.943877 5.477665 29 C 6.096974 5.319719 7.230973 14.001160 6.166654 30 C 5.857401 5.286997 6.687476 13.824781 6.113161 31 C 4.870273 4.779164 5.350013 12.580558 5.370569 32 H 2.098774 2.151100 6.358167 9.699300 1.080449 33 H 3.230766 2.148938 6.126416 12.281195 3.148186 34 H 3.150500 4.899666 2.014178 8.194377 4.260275 35 H 5.106708 6.113583 3.321533 10.946371 6.145229 36 H 6.940920 8.957835 3.350043 7.703745 8.247784 37 H 6.925693 9.130272 4.066795 5.637160 8.143791 38 H 8.114080 10.352537 5.836258 3.484154 9.172004 39 H 6.637098 8.692229 4.894431 3.489060 7.496914 40 H 5.131437 7.207581 2.519784 5.651058 6.214340 41 H 4.121579 4.356230 4.998770 10.840697 4.443319 42 H 7.034650 6.027887 8.306538 15.012986 6.976940 43 H 6.654317 5.975675 7.432191 14.712746 6.891118 44 H 3.260159 3.978139 4.038420 10.910281 4.128315 45 H 2.507686 4.192817 2.725438 9.139193 3.744964 46 H 5.566467 6.846308 2.972457 9.619736 6.560270 47 H 6.612981 7.848084 3.467485 10.531997 7.687563 48 H 6.029049 6.828493 4.172814 11.314986 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549381 1.560270 0.000000 15 C 5.823538 3.914539 2.549997 1.534531 0.000000 16 C 5.431632 2.956351 2.519632 1.506445 2.483365 17 C 7.213129 4.762215 4.813495 3.913986 4.678850 18 C 6.667163 4.353031 4.272871 3.670876 4.347064 19 C 10.385674 8.933497 8.946994 8.926930 9.259640 20 C 7.386331 5.330569 5.292675 4.938318 5.478917 21 C 8.372700 6.360314 6.527315 6.144203 6.769039 22 C 9.256039 7.441131 7.598462 7.344074 7.883147 23 C 9.257043 7.635317 7.636885 7.540431 7.922629 24 C 8.374767 6.804533 6.617279 6.602959 6.862169 25 C 7.393704 5.607245 5.359710 5.239842 5.551404 26 C 3.205043 2.505160 1.524030 2.531367 3.009602 27 C 3.569673 3.563509 2.535950 3.625588 3.681191 28 C 4.204113 4.693593 3.806597 4.771750 4.692900 29 C 4.523417 5.049162 4.346903 5.122645 5.146822 30 C 4.235859 4.365413 3.842879 4.415226 4.688502 31 C 3.582364 3.090258 2.554043 3.111855 3.648934 32 H 3.129744 4.454817 5.178715 6.607732 7.554655 33 H 1.081590 2.861298 3.526456 4.816836 5.837208 34 H 4.286253 2.623742 1.931510 2.535162 3.104359 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138277 5.720033 5.871752 4.950027 5.679499 37 H 8.608124 6.503329 6.806543 6.303171 7.046145 38 H 10.094307 8.299863 8.557972 8.275946 8.865313 39 H 8.629172 7.271584 6.968792 7.084554 7.205258 40 H 6.840874 5.127858 4.648344 4.614645 4.772326 41 H 3.862414 3.811517 2.736678 3.877046 3.824734 42 H 5.346666 6.093769 5.429759 6.175059 6.117197 43 H 4.899801 5.042317 4.687669 5.084944 5.405497 44 H 2.747930 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982375 4.193079 2.765703 2.163124 1.091755 47 H 6.787218 4.713365 3.502532 2.171119 1.092226 48 H 5.787530 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026195 2.502235 3.721931 1.400517 22 C 5.972798 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538873 4.937723 3.764526 2.456348 2.420410 25 C 4.154595 3.757231 2.486659 3.723963 1.399860 26 C 3.861349 6.237165 5.763762 10.335499 6.785589 27 C 4.890113 7.258678 6.596398 10.621768 7.433172 28 C 6.140460 8.542990 7.946295 11.971170 8.814872 29 C 6.575292 8.973360 8.565770 12.989016 9.583415 30 C 5.852853 8.173779 7.947286 12.763682 9.096319 31 C 4.503861 6.807996 6.584597 11.500507 7.753969 32 H 6.773956 7.998827 7.095084 8.946394 7.191450 33 H 5.693392 7.603797 7.196347 11.290237 8.066534 34 H 2.520435 4.276880 3.260453 7.141401 3.854668 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817410 2.737759 2.724222 4.589512 2.159782 38 H 6.862661 5.071585 4.650640 2.671212 3.405930 39 H 6.184771 5.878036 4.636286 2.673148 3.405366 40 H 3.773062 4.023579 2.683425 4.600161 2.149240 41 H 4.929688 7.190512 6.351825 9.893571 7.003714 42 H 7.640947 10.040321 9.644300 14.015373 10.657398 43 H 6.484590 8.710030 8.627452 13.633670 9.850295 44 H 3.350852 5.077153 4.945555 9.820701 6.065255 45 H 2.564659 3.917633 3.498751 8.054189 4.423626 46 H 2.756094 4.794453 4.178842 8.560508 5.074248 47 H 2.696592 4.495727 4.397934 9.428072 5.583098 48 H 3.437422 5.712132 5.401739 10.235174 6.524647 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042886 9.093785 9.061956 7.971364 6.754731 27 C 8.751024 9.672304 9.444915 8.241369 7.146404 28 C 10.132824 11.058621 10.814647 9.593385 8.518184 29 C 10.859754 11.884546 11.769892 10.607425 9.452318 30 C 10.304326 11.425932 11.472125 10.405696 9.165782 31 C 8.940039 10.082320 10.183048 9.164752 7.896091 32 H 7.982285 8.432851 8.146312 7.365736 6.854282 33 H 9.077812 10.047891 10.109701 9.213163 8.150512 34 H 5.174316 6.057491 5.889044 4.773838 3.597138 35 H 6.796316 8.068476 8.396097 7.547153 6.170821 36 H 2.925989 4.245394 5.259717 5.275299 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343126 9.149837 8.788604 7.530017 6.536121 42 H 11.939414 12.954792 12.814472 11.632911 10.497723 43 H 11.007505 12.181118 12.313522 11.296709 10.024919 44 H 7.008679 8.169655 8.492677 7.736782 6.502442 45 H 5.355981 6.449620 6.740536 6.029442 4.845822 46 H 6.431663 7.417018 7.286547 6.129614 4.898092 47 H 6.784153 7.936656 8.077201 7.109234 5.797285 48 H 7.829249 8.930230 8.921023 7.809531 6.527331 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554543 5.485315 6.280360 7.059670 7.113785 33 H 3.026887 3.487307 3.855219 3.856310 3.435124 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287996 8.332393 9.610023 10.006614 9.160414 37 H 8.325709 9.172169 10.535247 11.145490 10.466492 38 H 10.066363 10.689631 12.075827 12.870019 12.364818 39 H 8.212250 8.300860 9.605838 10.714760 10.652798 40 H 5.947430 6.223849 7.576553 8.563064 8.369572 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350327 3.701522 4.811677 5.527909 5.299261 47 H 4.010482 4.736435 5.665497 5.999401 5.443905 48 H 2.669620 3.181068 3.946567 4.291781 3.922660 31 32 33 34 35 31 C 0.000000 32 H 6.409395 0.000000 33 H 2.986504 4.162658 0.000000 34 H 4.436317 4.886841 4.869241 0.000000 35 H 2.792342 7.124760 4.744674 3.536193 0.000000 36 H 7.799157 8.818210 8.532613 5.316182 5.198979 37 H 9.084508 8.445278 9.244996 5.701579 6.801160 38 H 11.008106 9.197407 10.888846 7.080187 8.937881 39 H 9.483500 7.405264 9.496139 5.052342 8.091737 40 H 7.155475 6.468735 7.561462 2.809097 5.629092 41 H 3.371488 5.128933 4.060116 3.180576 4.515075 42 H 3.388359 7.822325 4.617706 6.935595 6.025901 43 H 2.133850 7.911372 3.967270 6.558013 4.529555 44 H 2.788526 5.163079 2.713080 3.618782 2.592108 45 H 4.095023 4.590956 3.806555 2.511055 3.091581 46 H 4.293510 7.293227 6.157313 2.655539 3.062373 47 H 4.447101 8.529560 6.765457 3.931339 2.517695 48 H 3.119443 7.773439 5.643902 3.749569 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309664 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289444 4.958237 4.298490 0.000000 40 H 4.747394 4.295794 4.958643 2.481677 0.000000 41 H 8.267232 8.877224 10.190182 7.484682 5.566177 42 H 11.068925 12.228623 13.944411 11.701691 9.589306 43 H 9.644344 11.083460 13.086451 11.598465 9.273433 44 H 5.964877 7.004227 8.971373 8.267019 6.075220 45 H 4.825017 5.460578 7.270218 6.604247 4.538321 46 H 5.807131 6.867427 8.445340 6.357607 4.010992 47 H 5.388788 6.974144 8.871887 7.525349 5.128725 48 H 6.710645 8.108242 9.922755 8.076023 5.683271 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947208 4.492620 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530338 6.492397 6.135802 4.755697 4.369866 47 H 4.901909 6.921629 6.028564 4.926375 4.844848 48 H 3.519746 5.195813 4.634684 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926157443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000023 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2203. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2862 2406. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000014 -0.000004308 -0.000002111 2 9 -0.000001156 -0.000001822 -0.000000530 3 9 0.000001923 0.000004335 0.000001514 4 8 0.000000721 0.000001282 0.000000468 5 7 -0.000002735 0.000000918 0.000001680 6 7 -0.000003119 0.000002216 0.000001780 7 7 -0.000003843 0.000003211 0.000002833 8 7 0.000000761 -0.000001207 -0.000000924 9 7 0.000001186 0.000001571 0.000000360 10 6 -0.000003800 0.000003054 0.000002793 11 6 -0.000003552 0.000001729 0.000001927 12 6 -0.000001862 -0.000000258 0.000000447 13 6 0.000000011 0.000000034 -0.000000109 14 6 0.000000847 -0.000001576 -0.000001050 15 6 0.000002861 -0.000001142 -0.000001446 16 6 0.000000620 -0.000002238 -0.000001245 17 6 -0.000000075 -0.000003877 -0.000001900 18 6 0.000000490 -0.000002257 -0.000001316 19 6 0.000000942 0.000000947 0.000000003 20 6 0.000000597 -0.000001446 -0.000000884 21 6 -0.000000164 -0.000002293 -0.000000982 22 6 0.000000076 -0.000001538 -0.000000804 23 6 0.000001004 0.000000047 -0.000000212 24 6 0.000001623 0.000000949 0.000000122 25 6 0.000001521 0.000000161 -0.000000394 26 6 0.000000241 0.000000674 0.000000168 27 6 0.000000899 0.000002243 0.000000877 28 6 0.000001314 0.000002721 0.000001047 29 6 0.000000557 0.000001903 0.000000698 30 6 -0.000000283 0.000000304 0.000000278 31 6 -0.000000292 -0.000000360 0.000000052 32 1 -0.000004044 0.000004196 0.000003297 33 1 -0.000003514 0.000001345 0.000001645 34 1 0.000000700 0.000000855 0.000000196 35 1 0.000000321 -0.000002457 -0.000001308 36 1 -0.000000284 -0.000004876 -0.000002311 37 1 -0.000000923 -0.000003484 -0.000001421 38 1 -0.000000605 -0.000002119 -0.000000871 39 1 0.000002308 0.000002190 0.000000324 40 1 0.000002038 0.000000786 -0.000000266 41 1 0.000001490 0.000003027 0.000000998 42 1 0.000000748 0.000002372 0.000000893 43 1 -0.000000713 -0.000000491 -0.000000045 44 1 -0.000002628 -0.000001252 0.000000178 45 1 -0.000002166 -0.000000873 0.000000245 46 1 0.000003392 -0.000000192 -0.000001177 47 1 0.000003482 -0.000002246 -0.000002195 48 1 0.000003099 -0.000000757 -0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004876 RMS 0.000001840 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 0.000000091 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 81 DE= -4.55D-12 DEPred=-3.07D-11 R= 1.48D-01 Trust test= 1.48D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00045 0.00277 0.00311 0.00393 0.00693 Eigenvalues --- 0.00992 0.01105 0.01294 0.01393 0.01642 Eigenvalues --- 0.01691 0.01818 0.01933 0.02096 0.02102 Eigenvalues --- 0.02152 0.02161 0.02192 0.02200 0.02205 Eigenvalues --- 0.02208 0.02219 0.02227 0.02233 0.02239 Eigenvalues --- 0.02253 0.02267 0.02278 0.02302 0.02452 Eigenvalues --- 0.02489 0.02718 0.03054 0.03608 0.04553 Eigenvalues --- 0.04965 0.05039 0.05439 0.05574 0.05675 Eigenvalues --- 0.05785 0.05959 0.06543 0.07007 0.07527 Eigenvalues --- 0.08202 0.08266 0.08828 0.09655 0.12784 Eigenvalues --- 0.15429 0.15598 0.15946 0.15977 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16040 0.16123 0.16172 0.16930 0.17451 Eigenvalues --- 0.18891 0.20375 0.21802 0.22040 0.22289 Eigenvalues --- 0.22864 0.23079 0.23470 0.23771 0.24423 Eigenvalues --- 0.24660 0.24858 0.24928 0.24977 0.24989 Eigenvalues --- 0.25282 0.25895 0.26379 0.27175 0.28001 Eigenvalues --- 0.29232 0.29333 0.29836 0.30903 0.32246 Eigenvalues --- 0.33301 0.33851 0.34461 0.34566 0.34644 Eigenvalues --- 0.34729 0.34882 0.35040 0.35414 0.35493 Eigenvalues --- 0.35525 0.35552 0.35583 0.35610 0.35699 Eigenvalues --- 0.35766 0.36012 0.36278 0.36945 0.37764 Eigenvalues --- 0.38849 0.39261 0.40409 0.42544 0.42723 Eigenvalues --- 0.43276 0.43985 0.45813 0.46080 0.46713 Eigenvalues --- 0.46967 0.47203 0.47473 0.47686 0.48060 Eigenvalues --- 0.48296 0.49740 0.50300 0.51018 0.52874 Eigenvalues --- 0.53342 0.54174 0.54676 0.57345 0.60435 Eigenvalues --- 0.64765 0.71176 1.30126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.93020294D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39647 0.60353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 0.00000 2.61867 R48 2.62909 0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 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 0.000024 0.000004 NO Predicted change in Energy=-5.007893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963181 7.935134 6.652495 2 9 0 -2.032118 10.792595 2.892845 3 9 0 2.331513 9.568296 -0.072475 4 8 0 1.107676 8.410876 4.417644 5 7 0 1.139615 11.153844 5.063913 6 7 0 2.169604 10.877889 5.888379 7 7 0 2.736025 12.511813 4.433123 8 7 0 -0.479093 7.355697 6.488460 9 7 0 3.707073 4.240226 12.055747 10 6 0 3.099857 11.716685 5.474183 11 6 0 1.497589 12.123443 4.200608 12 6 0 -0.086611 10.387381 5.130827 13 6 0 -0.046800 9.169958 4.171859 14 6 0 -1.327769 8.298851 4.358224 15 6 0 -1.293980 7.069446 3.440506 16 6 0 -1.458101 7.853047 5.791280 17 6 0 -2.195143 7.250765 8.028165 18 6 0 -0.874524 7.014094 7.766934 19 6 0 2.936006 4.712693 11.333164 20 6 0 0.108773 6.431317 8.698230 21 6 0 -0.140797 6.387406 10.075631 22 6 0 0.780801 5.822358 10.942779 23 6 0 1.975729 5.298479 10.436282 24 6 0 2.241177 5.346176 9.063900 25 6 0 1.310421 5.910287 8.204084 26 6 0 0.049439 9.668488 2.734892 27 6 0 1.164442 9.370389 1.952904 28 6 0 1.249229 9.868020 0.661418 29 6 0 0.262422 10.663488 0.101317 30 6 0 -0.854618 10.967673 0.872864 31 6 0 -0.938852 10.468380 2.161516 32 1 0 4.072631 11.761314 5.942250 33 1 0 0.829932 12.506525 3.440793 34 1 0 1.008731 8.009111 5.298366 35 1 0 -2.196736 8.914583 4.111034 36 1 0 -2.751945 7.043098 8.929610 37 1 0 -1.053459 6.814201 10.477914 38 1 0 0.587586 5.791338 12.009050 39 1 0 3.170302 4.940268 8.680045 40 1 0 1.505464 5.945657 7.138544 41 1 0 1.961415 8.760562 2.358334 42 1 0 0.373054 11.032150 -0.911274 43 1 0 -1.659542 11.585421 0.492343 44 1 0 -0.930257 11.037354 4.891361 45 1 0 -0.179710 10.045044 6.163225 46 1 0 -0.401061 6.477167 3.649860 47 1 0 -2.177340 6.448410 3.604664 48 1 0 -1.274228 7.375611 2.392146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813204 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668272 4.225624 4.795682 0.000000 5 N 5.451295 3.860560 5.506093 2.818254 0.000000 6 N 5.965665 5.160907 6.105163 3.062174 1.347877 7 N 7.638884 5.297485 5.397066 4.412419 2.188721 8 N 2.556041 5.210816 7.472681 2.814164 4.367547 9 N 9.345574 12.642414 13.318192 9.082500 10.162465 10 C 7.242166 5.818454 5.997610 4.001678 2.080302 11 C 6.591824 3.992522 5.048113 3.739290 1.346685 12 C 4.074757 2.992952 5.795910 2.416924 1.447609 13 C 4.022888 2.865364 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438744 3.838876 15 C 3.721898 3.834921 5.632893 2.919277 5.023956 16 C 1.735999 4.167897 7.189358 2.963319 4.262916 17 C 1.717763 6.240405 9.564618 5.028949 5.928021 18 C 2.540231 6.274857 8.846409 4.134956 5.338596 19 C 8.191043 11.527638 12.410918 8.052563 9.166185 20 C 3.985398 7.570117 9.576350 4.820776 6.047575 21 C 4.698848 8.635694 10.918536 6.137258 7.033898 22 C 6.073530 9.870016 11.737657 7.027423 7.944468 23 C 6.757353 10.156357 11.348651 6.831144 7.990415 24 C 6.293084 9.273966 10.065178 5.680221 7.137390 25 C 4.977057 7.951022 9.106321 4.542156 6.114306 26 C 5.237176 2.370959 3.619282 2.352255 2.969698 27 C 6.417428 3.622727 2.345928 2.645530 3.586043 28 C 7.574526 4.074474 1.341555 4.031444 4.587736 29 C 7.795278 3.615827 2.347506 4.941598 5.063326 30 C 6.859042 2.344670 3.606016 4.790957 4.645053 31 C 5.539326 1.354691 4.061545 3.675828 3.635078 32 H 8.040320 6.892405 6.634587 4.726608 3.121391 33 H 6.752803 3.380700 4.819853 4.219682 2.135455 34 H 4.197049 4.772953 5.746889 0.973076 3.156176 35 H 2.829449 2.244552 6.199526 3.356616 4.129590 36 H 2.454710 7.142787 10.642165 6.093055 6.854640 37 H 4.420108 8.620827 11.417257 6.629234 7.276914 38 H 6.774694 10.722901 12.777712 8.047479 8.791822 39 H 7.120379 9.736868 9.936238 5.870913 7.470518 40 H 4.915593 7.350732 8.112007 3.693080 5.618109 41 H 6.585803 4.512556 2.588095 2.256526 3.704499 42 H 8.827943 4.507057 2.584959 5.983988 6.025387 43 H 7.278156 2.555346 4.507364 5.757015 5.377805 44 H 4.105867 2.295228 6.118573 3.357970 2.080316 45 H 3.526870 3.832184 6.739249 2.715681 2.044149 46 H 4.207844 4.675076 5.556781 2.570022 5.122943 47 H 3.480973 4.404511 6.601878 3.911973 5.939083 48 H 4.616947 3.535657 4.887084 3.293612 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447643 6.414586 0.000000 9 N 9.190148 11.290105 7.630519 0.000000 10 C 1.319282 1.359562 5.732002 9.979135 0.000000 11 C 2.202630 1.318566 5.645612 11.345930 2.086793 12 C 2.430018 3.601010 3.344894 10.006701 3.469656 13 C 3.282669 4.356646 2.974065 10.027438 4.252447 14 C 4.606998 5.853979 2.479455 10.053553 5.703579 15 C 5.700240 6.844383 3.167965 10.355548 6.711070 16 C 4.724336 6.413999 1.300721 8.886791 5.983580 17 C 6.065125 8.057256 2.307928 7.753768 7.382702 18 C 5.265416 7.373959 1.381142 6.861435 6.570142 19 C 8.260914 10.415221 6.489956 1.157538 9.132930 20 C 5.649274 7.878199 2.466404 5.387166 6.875768 21 C 6.560144 8.810356 3.730929 4.830873 7.750896 22 C 7.282454 9.536631 4.876415 3.507834 8.368193 23 C 7.200752 9.415315 5.083659 2.596174 8.190205 24 C 6.378786 8.546070 4.250992 3.510431 7.362525 25 C 5.547771 7.735156 2.869658 4.834082 6.660983 26 C 3.987760 4.264531 4.440453 11.389585 4.582998 27 C 4.332536 4.299988 5.227950 11.612536 4.652992 28 C 5.402596 4.840037 6.576723 12.943871 5.477690 29 C 6.096999 5.319733 7.230970 14.001154 6.166680 30 C 5.857420 5.287015 6.687474 13.824776 6.113184 31 C 4.870288 4.779177 5.350011 12.580553 5.370586 32 H 2.098774 2.151100 6.358144 9.699239 1.080449 33 H 3.230766 2.148938 6.126405 12.281167 3.148186 34 H 3.150497 4.899644 2.014173 8.194372 4.260261 35 H 5.106707 6.113586 3.321532 10.946371 6.145229 36 H 6.940919 8.957848 3.350043 7.703748 8.247786 37 H 6.925715 9.130305 4.066799 5.637159 8.143814 38 H 8.114087 10.352548 5.836260 3.484154 9.172008 39 H 6.637029 8.692137 4.894428 3.489060 7.496822 40 H 5.131365 7.207495 2.519780 5.651058 6.214253 41 H 4.121605 4.356219 4.998767 10.840691 4.443334 42 H 7.034676 6.027903 8.306535 15.012979 6.976969 43 H 6.654334 5.975697 7.432190 14.712741 6.891141 44 H 3.260155 3.978144 4.038424 10.910279 4.128315 45 H 2.507678 4.192817 2.725435 9.139191 3.744959 46 H 5.566475 6.846295 2.972467 9.619751 6.560269 47 H 6.612984 7.848079 3.467491 10.532008 7.687563 48 H 6.029061 6.828490 4.172820 11.314998 6.890318 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333022 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823529 3.914540 2.549997 1.534531 0.000000 16 C 5.431632 2.956355 2.519633 1.506445 2.483365 17 C 7.213144 4.762230 4.813500 3.913986 4.678844 18 C 6.667162 4.353037 4.272873 3.670876 4.347066 19 C 10.385644 8.933492 8.946990 8.926931 9.259649 20 C 7.386319 5.330571 5.292674 4.938319 5.478922 21 C 8.372713 6.360333 6.527325 6.144207 6.769040 22 C 9.256043 7.441145 7.598468 7.344077 7.883150 23 C 9.257017 7.635314 7.636882 7.540432 7.922638 24 C 8.374716 6.804513 6.617266 6.602958 6.862182 25 C 7.393656 5.607225 5.359696 5.239840 5.551417 26 C 3.205038 2.505160 1.524030 2.531366 3.009599 27 C 3.569659 3.563510 2.535950 3.625586 3.681187 28 C 4.204103 4.693594 3.806596 4.771749 4.692895 29 C 4.523416 5.049162 4.346902 5.122643 5.146816 30 C 4.235866 4.365412 3.842878 4.415225 4.688496 31 C 3.582370 3.090257 2.554042 3.111854 3.648929 32 H 3.129744 4.454817 5.178719 6.607731 7.554658 33 H 1.081590 2.861299 3.526442 4.816832 5.837193 34 H 4.286232 2.623740 1.931510 2.535163 3.104366 35 H 4.894164 2.767986 2.165905 1.093312 2.160812 36 H 8.138298 5.720051 5.871758 4.950026 5.679490 37 H 8.608162 6.503364 6.806562 6.303177 7.046141 38 H 10.094326 8.299886 8.557984 8.275950 8.865314 39 H 8.629098 7.271552 6.968771 7.084551 7.205275 40 H 6.840802 5.127821 4.648319 4.614642 4.772345 41 H 3.862393 3.811518 2.736678 3.877044 3.824731 42 H 5.346667 6.093768 5.429759 6.175058 6.117191 43 H 4.899814 5.042316 4.687668 5.084944 5.405491 44 H 2.747938 1.091580 2.187543 2.818093 4.240468 45 H 3.314353 1.091653 2.179216 2.761387 4.184373 46 H 5.982360 4.193081 2.765703 2.163124 1.091755 47 H 6.787212 4.713366 3.502533 2.171119 1.092227 48 H 5.787522 4.240468 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721930 1.400517 22 C 5.972800 4.403586 3.774432 2.455334 2.420837 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937726 3.764527 2.456348 2.420411 25 C 4.154595 3.757234 2.486659 3.723963 1.399860 26 C 3.861348 6.237169 5.763763 10.335495 6.785588 27 C 4.890111 7.258678 6.596397 10.621763 7.433170 28 C 6.140459 8.542990 7.946293 11.971164 8.814870 29 C 6.575291 8.973362 8.565770 12.989011 9.583413 30 C 5.852854 8.173784 7.947287 12.763678 9.096318 31 C 4.503861 6.808001 6.584598 11.500503 7.753969 32 H 6.773946 7.998818 7.095063 8.946336 7.191417 33 H 5.693394 7.603820 7.196350 11.290211 8.066528 34 H 2.520433 4.276880 3.260450 7.141397 3.854664 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817414 2.737755 2.724222 4.589512 2.159782 38 H 6.862663 5.071583 4.650640 2.671212 3.405930 39 H 6.184769 5.878039 4.636286 2.673148 3.405366 40 H 3.773060 4.023584 2.683426 4.600161 2.149240 41 H 4.929685 7.190511 6.351823 9.893566 7.003710 42 H 7.640946 10.040323 9.644300 14.015368 10.657396 43 H 6.484592 8.710036 8.627454 13.633666 9.850296 44 H 3.350863 5.077178 4.945568 9.820700 6.065263 45 H 2.564660 3.917648 3.498758 8.054187 4.423630 46 H 2.756095 4.794449 4.178846 8.560522 5.074256 47 H 2.696590 4.495715 4.397933 9.428082 5.583102 48 H 3.437421 5.712126 5.401741 10.235185 6.524652 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042894 9.093791 9.061952 7.971351 6.754718 27 C 8.751031 9.672310 9.444911 8.241354 7.146389 28 C 10.132831 11.058626 10.814642 9.593370 8.518170 29 C 10.859762 11.884552 11.769887 10.607411 9.452305 30 C 10.304335 11.425938 11.472122 10.405683 9.165769 31 C 8.940048 10.082327 10.183045 9.164740 7.896079 32 H 7.982275 8.432831 8.146260 7.365658 6.854212 33 H 9.077831 10.047900 10.109680 9.213117 8.150470 34 H 5.174322 6.057495 5.889040 4.773823 3.597121 35 H 6.796318 8.068478 8.396096 7.547150 6.170818 36 H 2.925985 4.245392 5.259720 5.275304 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343132 9.149842 8.788599 7.530001 6.536104 42 H 11.939422 12.954798 12.814468 11.632897 10.497709 43 H 11.007515 12.181125 12.313519 11.296698 10.024908 44 H 7.008704 8.169674 8.492678 7.736768 6.502429 45 H 5.356002 6.449636 6.740535 6.029425 4.845803 46 H 6.431667 7.417024 7.286560 6.129632 4.898110 47 H 6.784147 7.936654 8.077210 7.109252 5.797303 48 H 7.829251 8.930234 8.921033 7.809544 6.527343 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554561 5.485342 6.280395 7.059704 7.113813 33 H 3.026866 3.487270 3.855184 3.856287 3.435117 34 H 3.200808 3.615168 5.001467 5.883198 5.640055 35 H 2.739972 4.020299 4.968256 5.018362 4.062291 36 H 7.288001 8.332394 9.610025 10.006617 9.160419 37 H 8.325727 9.172185 10.535263 11.145507 10.466511 38 H 10.066375 10.689642 12.075838 12.870031 12.364830 39 H 8.212229 8.300836 9.605814 10.714738 10.652778 40 H 5.947406 6.223821 7.576527 8.563040 8.369551 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975055 4.899991 4.950432 4.019812 45 H 3.456555 4.470873 5.687098 6.109393 5.412454 46 H 3.350321 3.701513 4.811666 5.527898 5.299251 47 H 4.010480 4.736431 5.665492 5.999397 5.443901 48 H 2.669617 3.181067 3.946563 4.291774 3.922652 31 32 33 34 35 31 C 0.000000 32 H 6.409415 0.000000 33 H 2.986500 4.162658 0.000000 34 H 4.436317 4.886830 4.869217 0.000000 35 H 2.792343 7.124760 4.744680 3.536192 0.000000 36 H 7.799163 8.818204 8.532642 5.316182 5.198979 37 H 9.084527 8.445293 9.245041 5.701592 6.801165 38 H 11.008118 9.197403 10.888870 7.080195 8.937883 39 H 9.483480 7.405160 9.496070 5.052321 8.091733 40 H 7.155453 6.468642 7.561395 2.809064 5.629088 41 H 3.371488 5.128957 4.060075 3.180578 4.515075 42 H 3.388359 7.822362 4.617684 6.935595 6.025902 43 H 2.133850 7.911399 3.967275 6.558013 4.529557 44 H 2.788522 5.163078 2.713093 3.618782 2.592111 45 H 4.095019 4.590950 3.806560 2.511056 3.091573 46 H 4.293503 7.293229 6.157289 2.655548 3.062373 47 H 4.447098 8.529560 6.765448 3.931343 2.517697 48 H 3.119436 7.773451 5.643884 3.749578 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309652 0.000000 38 H 4.711934 2.466506 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747402 4.295794 4.958643 2.481676 0.000000 41 H 8.267231 8.877239 10.190192 7.484657 5.566147 42 H 11.068927 12.228640 13.944422 11.701668 9.589283 43 H 9.644352 11.083479 13.086463 11.598445 9.273414 44 H 5.964904 7.004268 8.971401 8.266993 6.075191 45 H 4.825034 5.460616 7.270243 6.604219 4.538286 46 H 5.807124 6.867426 8.445344 6.357630 4.011017 47 H 5.388773 6.974129 8.871880 7.525375 5.128754 48 H 6.710637 8.108241 9.922758 8.076040 5.683288 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947203 4.492615 0.000000 45 H 4.550990 7.164389 6.059832 1.779224 0.000000 46 H 3.530330 6.492386 6.135793 4.755700 4.369869 47 H 4.901906 6.921624 6.028561 4.926379 4.844846 48 H 3.519747 5.195806 4.634676 4.446656 4.748145 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367020 0.0722909 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0928366481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2746. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2579 2507. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2119 325. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000181 -0.000004262 -0.000002137 2 9 -0.000001196 -0.000001804 -0.000000562 3 9 0.000002001 0.000004338 0.000001496 4 8 0.000000740 0.000001181 0.000000343 5 7 -0.000003001 0.000001307 0.000001167 6 7 -0.000002779 0.000001693 0.000001941 7 7 -0.000004224 0.000003003 0.000002765 8 7 0.000000757 -0.000001391 -0.000000884 9 7 0.000001193 0.000001517 0.000000377 10 6 -0.000003615 0.000003482 0.000002823 11 6 -0.000003570 0.000001817 0.000002064 12 6 -0.000001993 -0.000000537 0.000000419 13 6 -0.000000139 0.000000144 0.000000181 14 6 0.000001093 -0.000001456 -0.000000962 15 6 0.000002778 -0.000001143 -0.000001407 16 6 0.000000325 -0.000002229 -0.000001319 17 6 -0.000000023 -0.000003859 -0.000001865 18 6 0.000000422 -0.000002250 -0.000001185 19 6 0.000001071 0.000000891 0.000000089 20 6 0.000000561 -0.000001414 -0.000000876 21 6 -0.000000152 -0.000002221 -0.000001064 22 6 0.000000016 -0.000001453 -0.000000740 23 6 0.000000882 0.000000100 -0.000000165 24 6 0.000001537 0.000000924 -0.000000139 25 6 0.000001542 0.000000083 -0.000000385 26 6 0.000000307 0.000000668 0.000000236 27 6 0.000001131 0.000002194 0.000000745 28 6 0.000001020 0.000002856 0.000001061 29 6 0.000000658 0.000001857 0.000000676 30 6 -0.000000156 0.000000253 0.000000212 31 6 -0.000000419 -0.000000246 -0.000000084 32 1 -0.000004015 0.000004159 0.000003337 33 1 -0.000003378 0.000001296 0.000001807 34 1 0.000000694 0.000000877 0.000000138 35 1 0.000000318 -0.000002478 -0.000001329 36 1 -0.000000249 -0.000004853 -0.000002286 37 1 -0.000000882 -0.000003401 -0.000001403 38 1 -0.000000568 -0.000002067 -0.000000837 39 1 0.000002337 0.000002096 0.000000321 40 1 0.000002030 0.000000739 -0.000000278 41 1 0.000001486 0.000003040 0.000001035 42 1 0.000000728 0.000002346 0.000000974 43 1 -0.000000735 -0.000000521 -0.000000014 44 1 -0.000002575 -0.000001281 0.000000166 45 1 -0.000002201 -0.000000774 0.000000300 46 1 0.000003455 -0.000000193 -0.000001167 47 1 0.000003492 -0.000002242 -0.000002205 48 1 0.000003116 -0.000000785 -0.000001380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004853 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000061 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 82 DE= 4.09D-12 DEPred=-5.01D-11 R=-8.17D-02 Trust test=-8.17D-02 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00095 0.00281 0.00347 0.00387 0.00700 Eigenvalues --- 0.01006 0.01034 0.01298 0.01339 0.01645 Eigenvalues --- 0.01684 0.01819 0.01932 0.02100 0.02103 Eigenvalues --- 0.02152 0.02161 0.02191 0.02199 0.02201 Eigenvalues --- 0.02210 0.02219 0.02226 0.02232 0.02241 Eigenvalues --- 0.02258 0.02266 0.02277 0.02289 0.02445 Eigenvalues --- 0.02487 0.02710 0.03058 0.03591 0.04583 Eigenvalues --- 0.04943 0.05089 0.05297 0.05569 0.05671 Eigenvalues --- 0.05783 0.05943 0.06546 0.06873 0.07099 Eigenvalues --- 0.08118 0.08269 0.08507 0.09513 0.12688 Eigenvalues --- 0.14886 0.15539 0.15875 0.15940 0.15993 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16010 0.16040 0.16120 0.16737 0.17455 Eigenvalues --- 0.18875 0.19813 0.21843 0.22045 0.22130 Eigenvalues --- 0.22847 0.22981 0.23466 0.23718 0.24134 Eigenvalues --- 0.24642 0.24691 0.24918 0.24946 0.24986 Eigenvalues --- 0.25182 0.25784 0.26021 0.26810 0.27870 Eigenvalues --- 0.28287 0.29291 0.29585 0.30734 0.31876 Eigenvalues --- 0.33138 0.33361 0.34487 0.34548 0.34625 Eigenvalues --- 0.34713 0.34779 0.34973 0.35381 0.35486 Eigenvalues --- 0.35490 0.35545 0.35573 0.35591 0.35615 Eigenvalues --- 0.35751 0.35919 0.36162 0.36483 0.37565 Eigenvalues --- 0.38594 0.39443 0.40376 0.42531 0.42842 Eigenvalues --- 0.43191 0.43803 0.45812 0.46097 0.46653 Eigenvalues --- 0.46930 0.47058 0.47245 0.47519 0.47972 Eigenvalues --- 0.48103 0.48696 0.49984 0.50855 0.52684 Eigenvalues --- 0.53434 0.53992 0.54743 0.56693 0.60073 Eigenvalues --- 0.64705 0.68456 1.29691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.41085239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62257 0.37743 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 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-0.00030 D98 -3.13488 0.00000 -0.00000 0.00000 -0.00000 -3.13488 D99 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 0.00000 -0.00000 0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 -0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 -0.00000 -0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 0.00000 -0.00000 0.00000 -0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 -0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 -0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 -0.00000 0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 -0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 -0.00000 0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D118 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.346245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963178 7.935140 6.652497 2 9 0 -2.032116 10.792592 2.892844 3 9 0 2.331518 9.568300 -0.072471 4 8 0 1.107678 8.410875 4.417644 5 7 0 1.139612 11.153848 5.063910 6 7 0 2.169610 10.877893 5.888364 7 7 0 2.736008 12.511831 4.433116 8 7 0 -0.479092 7.355694 6.488461 9 7 0 3.707066 4.240213 12.055747 10 6 0 3.099854 11.716698 5.474167 11 6 0 1.497572 12.123456 4.200610 12 6 0 -0.086610 10.387380 5.130829 13 6 0 -0.046798 9.169957 4.171860 14 6 0 -1.327766 8.298849 4.358225 15 6 0 -1.293974 7.069443 3.440508 16 6 0 -1.458100 7.853046 5.791280 17 6 0 -2.195141 7.250770 8.028167 18 6 0 -0.874524 7.014094 7.766935 19 6 0 2.936001 4.712682 11.333164 20 6 0 0.108773 6.431315 8.698232 21 6 0 -0.140792 6.387415 10.075634 22 6 0 0.780804 5.822364 10.942782 23 6 0 1.975725 5.298471 10.436282 24 6 0 2.241168 5.346158 9.063899 25 6 0 1.310413 5.910272 8.204084 26 6 0 0.049442 9.668487 2.734893 27 6 0 1.164446 9.370391 1.952906 28 6 0 1.249233 9.868022 0.661420 29 6 0 0.262426 10.663489 0.101319 30 6 0 -0.854615 10.967672 0.872865 31 6 0 -0.938850 10.468378 2.161517 32 1 0 4.072632 11.761329 5.942226 33 1 0 0.829907 12.506540 3.440803 34 1 0 1.008734 8.009109 5.298366 35 1 0 -2.196734 8.914580 4.111033 36 1 0 -2.751943 7.043105 8.929613 37 1 0 -1.053449 6.814221 10.477917 38 1 0 0.587593 5.791353 12.009053 39 1 0 3.170288 4.940239 8.680043 40 1 0 1.505453 5.945634 7.138543 41 1 0 1.961420 8.760565 2.358337 42 1 0 0.373059 11.032152 -0.911272 43 1 0 -1.659540 11.585419 0.492343 44 1 0 -0.930259 11.037349 4.891365 45 1 0 -0.179705 10.045043 6.163227 46 1 0 -0.401055 6.477164 3.649864 47 1 0 -2.177334 6.448407 3.604664 48 1 0 -1.274221 7.375607 2.392147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813201 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668272 4.225624 4.795681 0.000000 5 N 5.451291 3.860556 5.506089 2.818258 0.000000 6 N 5.965669 5.160903 6.105146 3.062171 1.347877 7 N 7.638879 5.297474 5.397064 4.412430 2.188721 8 N 2.556041 5.210817 7.472682 2.814166 4.367554 9 N 9.345573 12.642416 13.318195 9.082502 10.162478 10 C 7.242167 5.818446 5.997594 4.001682 2.080302 11 C 6.591816 3.992512 5.048119 3.739302 1.346685 12 C 4.074751 2.992953 5.795909 2.416925 1.447609 13 C 4.022886 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438744 3.838876 15 C 3.721901 3.834922 5.632895 2.919276 5.023957 16 C 1.735999 4.167896 7.189359 2.963320 4.262918 17 C 1.717763 6.240403 9.564619 5.028950 5.928021 18 C 2.540231 6.274857 8.846410 4.134957 5.338600 19 C 8.191043 11.527640 12.410920 8.052565 9.166198 20 C 3.985398 7.570117 9.576351 4.820778 6.047582 21 C 4.698848 8.635692 10.918534 6.137257 7.033897 22 C 6.073530 9.870015 11.737655 7.027422 7.944470 23 C 6.757352 10.156358 11.348653 6.831147 7.990426 24 C 6.293083 9.273970 10.065183 5.680227 7.137409 25 C 4.977057 7.951027 9.106327 4.542163 6.114324 26 C 5.237175 2.370959 3.619282 2.352255 2.969694 27 C 6.417428 3.622727 2.345928 2.645530 3.586040 28 C 7.574526 4.074474 1.341556 4.031443 4.587731 29 C 7.795278 3.615827 2.347506 4.941598 5.063321 30 C 6.859041 2.344670 3.606016 4.790957 4.645047 31 C 5.539324 1.354691 4.061545 3.675827 3.635073 32 H 8.040325 6.892397 6.634564 4.726610 3.121391 33 H 6.752790 3.380688 4.819874 4.219697 2.135455 34 H 4.197049 4.772953 5.746888 0.973076 3.156182 35 H 2.829449 2.244552 6.199526 3.356615 4.129588 36 H 2.454710 7.142785 10.642166 6.093056 6.854639 37 H 4.420109 8.620822 11.417252 6.629229 7.276906 38 H 6.774695 10.722898 12.777708 8.047476 8.791820 39 H 7.120378 9.736875 9.936246 5.870922 7.470543 40 H 4.915591 7.350739 8.112017 3.693092 5.618135 41 H 6.585803 4.512556 2.588095 2.256525 3.704497 42 H 8.827943 4.507057 2.584959 5.983988 6.025381 43 H 7.278153 2.555346 4.507364 5.757014 5.377799 44 H 4.105855 2.295230 6.118575 3.357970 2.080315 45 H 3.526867 3.832188 6.739248 2.715680 2.044149 46 H 4.207846 4.675078 5.556785 2.570020 5.122944 47 H 3.480978 4.404512 6.601879 3.911972 5.939083 48 H 4.616951 3.535660 4.887085 3.293609 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447654 6.414597 0.000000 9 N 9.190167 11.290134 7.630519 0.000000 10 C 1.319282 1.359562 5.732015 9.979165 0.000000 11 C 2.202630 1.318566 5.645619 11.345949 2.086793 12 C 2.430018 3.601009 3.344895 10.006704 3.469656 13 C 3.282666 4.356648 2.974066 10.027439 4.252447 14 C 4.606998 5.853980 2.479455 10.053552 5.703581 15 C 5.700237 6.844385 3.167963 10.355544 6.711070 16 C 4.724342 6.414003 1.300721 8.886790 5.983586 17 C 6.065133 8.057257 2.307928 7.753767 7.382710 18 C 5.265427 7.373968 1.381142 6.861435 6.570155 19 C 8.260934 10.415248 6.489955 1.157538 9.132958 20 C 5.649289 7.878214 2.466404 5.387165 6.875786 21 C 6.560151 8.810362 3.730928 4.830873 7.750906 22 C 7.282465 9.536642 4.876414 3.507834 8.368208 23 C 7.200771 9.415338 5.083659 2.596174 8.190231 24 C 6.378812 8.546104 4.250992 3.510431 7.362560 25 C 5.547796 7.735186 2.869658 4.834082 6.661015 26 C 3.987750 4.264528 4.440454 11.389587 4.582989 27 C 4.332522 4.299987 5.227951 11.612538 4.652981 28 C 5.402580 4.840032 6.576724 12.943873 5.477675 29 C 6.096984 5.319722 7.230971 14.001156 6.166664 30 C 5.857408 5.287002 6.687475 13.824778 6.113169 31 C 4.870279 4.779167 5.350012 12.580555 5.370575 32 H 2.098774 2.151100 6.358159 9.699276 1.080449 33 H 3.230766 2.148938 6.126411 12.281183 3.148186 34 H 3.150501 4.899657 2.014175 8.194374 4.260270 35 H 5.106708 6.113583 3.321533 10.946371 6.145229 36 H 6.940927 8.957849 3.350043 7.703747 8.247793 37 H 6.925716 9.130299 4.066798 5.637159 8.143815 38 H 8.114093 10.352553 5.836259 3.484154 9.172018 39 H 6.637060 8.692180 4.894429 3.489060 7.496866 40 H 5.131397 7.207534 2.519781 5.651058 6.214293 41 H 4.121591 4.356224 4.998768 10.840693 4.443326 42 H 7.034661 6.027891 8.306537 15.012982 6.976951 43 H 6.654324 5.975681 7.432191 14.712743 6.891126 44 H 3.260157 3.978141 4.038421 10.910280 4.128315 45 H 2.507682 4.192817 2.725437 9.139192 3.744962 46 H 5.566472 6.846302 2.972463 9.619744 6.560271 47 H 6.612984 7.848081 3.467489 10.532002 7.687564 48 H 6.029055 6.828490 4.172818 11.314993 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431633 2.956354 2.519633 1.506445 2.483365 17 C 7.213141 4.762226 4.813499 3.913986 4.678846 18 C 6.667165 4.353036 4.272873 3.670876 4.347065 19 C 10.385662 8.933494 8.946992 8.926930 9.259645 20 C 7.386328 5.330571 5.292675 4.938319 5.478920 21 C 8.372713 6.360327 6.527322 6.144205 6.769039 22 C 9.256047 7.441140 7.598466 7.344075 7.883148 23 C 9.257033 7.635316 7.636883 7.540432 7.922634 24 C 8.374741 6.804521 6.617271 6.602958 6.862177 25 C 7.393679 5.607233 5.359701 5.239840 5.551411 26 C 3.205039 2.505160 1.524030 2.531367 3.009600 27 C 3.569665 3.563510 2.535950 3.625587 3.681189 28 C 4.204107 4.693594 3.806596 4.771749 4.692897 29 C 4.523414 5.049162 4.346903 5.122644 5.146818 30 C 4.235860 4.365413 3.842879 4.415226 4.688498 31 C 3.582364 3.090257 2.554043 3.111854 3.648930 32 H 3.129744 4.454817 5.178717 6.607733 7.554658 33 H 1.081590 2.861299 3.526449 4.816833 5.837199 34 H 4.286244 2.623741 1.931510 2.535162 3.104363 35 H 4.894160 2.767986 2.165904 1.093312 2.160812 36 H 8.138293 5.720046 5.871756 4.950026 5.679493 37 H 8.608152 6.503352 6.806556 6.303175 7.046142 38 H 10.094324 8.299878 8.557980 8.275948 8.865313 39 H 8.629132 7.271564 6.968779 7.084552 7.205268 40 H 6.840833 5.127834 4.648328 4.614642 4.772337 41 H 3.862403 3.811517 2.736678 3.877045 3.824732 42 H 5.346664 6.093769 5.429759 6.175058 6.117193 43 H 4.899804 5.042317 4.687669 5.084944 5.405493 44 H 2.747933 1.091580 2.187543 2.818090 4.240465 45 H 3.314352 1.091653 2.179216 2.761389 4.184374 46 H 5.982367 4.193080 2.765703 2.163124 1.091755 47 H 6.787214 4.713366 3.502533 2.171119 1.092226 48 H 5.787525 4.240469 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721930 1.400517 22 C 5.972799 4.403587 3.774432 2.455333 2.420837 23 C 6.316094 5.196789 4.265289 1.438636 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861349 6.237168 5.763763 10.335496 6.785589 27 C 4.890112 7.258679 6.596398 10.621765 7.433171 28 C 6.140460 8.542991 7.946294 11.971166 8.814871 29 C 6.575292 8.973362 8.565770 12.989013 9.583414 30 C 5.852854 8.173783 7.947287 12.763680 9.096319 31 C 4.503861 6.808000 6.584598 11.500505 7.753969 32 H 6.773955 7.998830 7.095080 8.946372 7.191440 33 H 5.693393 7.603812 7.196351 11.290226 8.066533 34 H 2.520434 4.276881 3.260452 7.141398 3.854666 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724222 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184770 5.878038 4.636286 2.673148 3.405366 40 H 3.773060 4.023582 2.683426 4.600161 2.149240 41 H 4.929686 7.190512 6.351824 9.893568 7.003711 42 H 7.640947 10.040323 9.644301 14.015370 10.657397 43 H 6.484591 8.710035 8.627453 13.633668 9.850296 44 H 3.350858 5.077168 4.945562 9.820700 6.065259 45 H 2.564661 3.917645 3.498757 8.054187 4.423629 46 H 2.756095 4.794450 4.178845 8.560516 5.074253 47 H 2.696590 4.495718 4.397933 9.428077 5.583100 48 H 3.437421 5.712127 5.401740 10.235180 6.524650 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093789 9.061954 7.971356 6.754723 27 C 8.751029 9.672308 9.444913 8.241359 7.146394 28 C 10.132829 11.058624 10.814644 9.593375 8.518175 29 C 10.859759 11.884550 11.769889 10.607417 9.452310 30 C 10.304332 11.425936 11.472123 10.405688 9.165774 31 C 8.940046 10.082325 10.183046 9.164744 7.896083 32 H 7.982291 8.432852 8.146293 7.365699 6.854249 33 H 9.077827 10.047901 10.109693 9.213139 8.150490 34 H 5.174321 6.057494 5.889042 4.773829 3.597127 35 H 6.796317 8.068477 8.396096 7.547151 6.170819 36 H 2.925987 4.245393 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343130 9.149840 8.788600 7.530007 6.536110 42 H 11.939420 12.954796 12.814469 11.632902 10.497714 43 H 11.007512 12.181123 12.313521 11.296702 10.024912 44 H 7.008694 8.169667 8.492677 7.736772 6.502433 45 H 5.355995 6.449631 6.740535 6.029431 4.845810 46 H 6.431665 7.417021 7.286555 6.129625 4.898103 47 H 6.784148 7.936654 8.077206 7.109244 5.797295 48 H 7.829250 8.930232 8.921029 7.809539 6.527338 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554550 5.485326 6.280374 7.059683 7.113795 33 H 3.026876 3.487289 3.855201 3.856297 3.435118 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062290 36 H 7.288000 8.332394 9.610025 10.006617 9.160418 37 H 8.325721 9.172179 10.535258 11.145501 10.466505 38 H 10.066371 10.689638 12.075834 12.870027 12.364827 39 H 8.212236 8.300845 9.605822 10.714746 10.652785 40 H 5.947414 6.223831 7.576536 8.563049 8.369558 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950435 4.019816 45 H 3.456556 4.470872 5.687098 6.109394 5.412456 46 H 3.350323 3.701516 4.811670 5.527902 5.299254 47 H 4.010481 4.736432 5.665494 5.999398 5.443902 48 H 2.669618 3.181067 3.946564 4.291777 3.922654 31 32 33 34 35 31 C 0.000000 32 H 6.409402 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886838 4.869230 0.000000 35 H 2.792342 7.124760 4.744675 3.536193 0.000000 36 H 7.799162 8.818216 8.532632 5.316183 5.198980 37 H 9.084521 8.445299 9.245026 5.701588 6.801164 38 H 11.008114 9.197419 10.888864 7.080192 8.937883 39 H 9.483487 7.405210 9.496101 5.052328 8.091734 40 H 7.155461 6.468686 7.561424 2.809076 5.629089 41 H 3.371487 5.128944 4.060096 3.180577 4.515075 42 H 3.388359 7.822339 4.617693 6.935595 6.025902 43 H 2.133850 7.911382 3.967269 6.558013 4.529556 44 H 2.788525 5.163079 2.713086 3.618781 2.592108 45 H 4.095021 4.590954 3.806557 2.511055 3.091578 46 H 4.293505 7.293230 6.157300 2.655545 3.062373 47 H 4.447099 8.529562 6.765451 3.931341 2.517696 48 H 3.119439 7.773445 5.643891 3.749575 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267232 8.877233 10.190189 7.484666 5.566158 42 H 11.068927 12.228635 13.944419 11.701676 9.589291 43 H 9.644350 11.083473 13.086460 11.598452 9.273421 44 H 5.964894 7.004252 8.971390 8.267002 6.075201 45 H 4.825031 5.460603 7.270234 6.604229 4.538298 46 H 5.807126 6.867426 8.445342 6.357621 4.011007 47 H 5.388777 6.974134 8.871882 7.525364 5.128742 48 H 6.710639 8.108241 9.922756 8.076033 5.683281 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947206 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530333 6.492390 6.135796 4.755698 4.369868 47 H 4.901907 6.921626 6.028562 4.926376 4.844848 48 H 3.519747 5.195809 4.634679 4.446656 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926483604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3024 2458. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000004 -0.000004306 -0.000002120 2 9 -0.000001175 -0.000001812 -0.000000534 3 9 0.000001950 0.000004332 0.000001522 4 8 0.000000709 0.000001244 0.000000437 5 7 -0.000002821 0.000001040 0.000001364 6 7 -0.000003009 0.000002065 0.000002012 7 7 -0.000004039 0.000003082 0.000002714 8 7 0.000000768 -0.000001359 -0.000000882 9 7 0.000001185 0.000001540 0.000000355 10 6 -0.000003732 0.000003216 0.000002787 11 6 -0.000003461 0.000001853 0.000002011 12 6 -0.000001977 -0.000000409 0.000000435 13 6 -0.000000015 0.000000070 0.000000058 14 6 0.000000919 -0.000001531 -0.000001027 15 6 0.000002862 -0.000001160 -0.000001452 16 6 0.000000577 -0.000002155 -0.000001235 17 6 0.000000026 -0.000003840 -0.000001896 18 6 0.000000450 -0.000002266 -0.000001274 19 6 0.000001259 0.000000771 0.000000294 20 6 0.000000568 -0.000001440 -0.000000887 21 6 -0.000000178 -0.000002244 -0.000001106 22 6 -0.000000171 -0.000001418 -0.000000692 23 6 0.000000845 0.000000137 -0.000000282 24 6 0.000001641 0.000000955 -0.000000233 25 6 0.000001442 0.000000177 -0.000000397 26 6 0.000000229 0.000000658 0.000000245 27 6 0.000001042 0.000002235 0.000000772 28 6 0.000001187 0.000002807 0.000001024 29 6 0.000000579 0.000001866 0.000000725 30 6 -0.000000203 0.000000282 0.000000201 31 6 -0.000000371 -0.000000288 -0.000000021 32 1 -0.000004041 0.000004185 0.000003328 33 1 -0.000003455 0.000001288 0.000001705 34 1 0.000000690 0.000000869 0.000000165 35 1 0.000000306 -0.000002465 -0.000001318 36 1 -0.000000263 -0.000004848 -0.000002310 37 1 -0.000000887 -0.000003465 -0.000001412 38 1 -0.000000575 -0.000002116 -0.000000812 39 1 0.000002373 0.000002130 0.000000333 40 1 0.000002049 0.000000768 -0.000000244 41 1 0.000001500 0.000003024 0.000001022 42 1 0.000000735 0.000002355 0.000000937 43 1 -0.000000719 -0.000000515 -0.000000028 44 1 -0.000002601 -0.000001264 0.000000175 45 1 -0.000002183 -0.000000843 0.000000254 46 1 0.000003416 -0.000000196 -0.000001169 47 1 0.000003473 -0.000002248 -0.000002195 48 1 0.000003100 -0.000000760 -0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004848 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000053 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 83 DE= -3.55D-11 DEPred=-1.35D-11 R= 2.63D+00 Trust test= 2.63D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00079 0.00251 0.00293 0.00388 0.00676 Eigenvalues --- 0.01005 0.01114 0.01296 0.01335 0.01640 Eigenvalues --- 0.01676 0.01819 0.01931 0.02099 0.02103 Eigenvalues --- 0.02152 0.02161 0.02192 0.02201 0.02203 Eigenvalues --- 0.02209 0.02218 0.02227 0.02231 0.02239 Eigenvalues --- 0.02255 0.02267 0.02278 0.02297 0.02449 Eigenvalues --- 0.02488 0.02697 0.03044 0.03595 0.04559 Eigenvalues --- 0.04956 0.05097 0.05388 0.05573 0.05674 Eigenvalues --- 0.05784 0.05938 0.06520 0.06934 0.07451 Eigenvalues --- 0.08218 0.08267 0.08711 0.09680 0.12802 Eigenvalues --- 0.15459 0.15562 0.15949 0.15974 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16029 0.16106 0.16159 0.16888 0.17646 Eigenvalues --- 0.18894 0.20247 0.21744 0.22041 0.22180 Eigenvalues --- 0.22883 0.22993 0.23447 0.23736 0.24238 Eigenvalues --- 0.24637 0.24826 0.24933 0.24976 0.24983 Eigenvalues --- 0.25250 0.25888 0.26196 0.27076 0.28092 Eigenvalues --- 0.29161 0.29316 0.29673 0.30883 0.31994 Eigenvalues --- 0.33207 0.33495 0.33810 0.34525 0.34608 Eigenvalues --- 0.34718 0.34741 0.35006 0.35387 0.35489 Eigenvalues --- 0.35500 0.35543 0.35575 0.35615 0.35665 Eigenvalues --- 0.35759 0.35964 0.36173 0.36413 0.37781 Eigenvalues --- 0.38734 0.38900 0.40486 0.42525 0.42866 Eigenvalues --- 0.43208 0.43793 0.45812 0.45929 0.46736 Eigenvalues --- 0.46951 0.47175 0.47432 0.47638 0.47984 Eigenvalues --- 0.48086 0.49159 0.49936 0.50978 0.52700 Eigenvalues --- 0.53296 0.53980 0.54628 0.57244 0.60064 Eigenvalues --- 0.64703 0.67420 1.29789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.55857809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61838 0.38162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 -0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 -0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 -0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 0.00000 -0.00000 0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 -0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 -0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 -0.00000 0.00000 -0.00000 1.92817 A36 1.90095 0.00000 -0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 0.00000 1.89791 A38 1.89467 -0.00000 -0.00000 0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 0.00000 -0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 -0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 0.00000 -0.00000 0.00000 2.09051 A50 2.08113 0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 -0.00000 0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 -0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 -0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 -0.00000 -0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 -0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 0.00000 2.08816 A70 2.09357 0.00000 -0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.186736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963174 7.935154 6.652504 2 9 0 -2.032120 10.792589 2.892838 3 9 0 2.331519 9.568294 -0.072470 4 8 0 1.107678 8.410884 4.417649 5 7 0 1.139609 11.153854 5.063910 6 7 0 2.169597 10.877907 5.888380 7 7 0 2.736015 12.511824 4.433116 8 7 0 -0.479092 7.355696 6.488462 9 7 0 3.707067 4.240198 12.055738 10 6 0 3.099847 11.716704 5.474181 11 6 0 1.497581 12.123449 4.200601 12 6 0 -0.086615 10.387388 5.130826 13 6 0 -0.046799 9.169962 4.171860 14 6 0 -1.327767 8.298852 4.358227 15 6 0 -1.293972 7.069444 3.440513 16 6 0 -1.458099 7.853052 5.791283 17 6 0 -2.195138 7.250782 8.028173 18 6 0 -0.874522 7.014100 7.766938 19 6 0 2.936002 4.712670 11.333157 20 6 0 0.108774 6.431316 8.698232 21 6 0 -0.140793 6.387405 10.075633 22 6 0 0.780803 5.822350 10.942779 23 6 0 1.975726 5.298464 10.436278 24 6 0 2.241171 5.346161 9.063896 25 6 0 1.310417 5.910279 8.204082 26 6 0 0.049441 9.668487 2.734892 27 6 0 1.164446 9.370390 1.952907 28 6 0 1.249233 9.868017 0.661419 29 6 0 0.262425 10.663480 0.101314 30 6 0 -0.854618 10.967664 0.872859 31 6 0 -0.938852 10.468374 2.161512 32 1 0 4.072620 11.761339 5.942251 33 1 0 0.829926 12.506524 3.440781 34 1 0 1.008732 8.009117 5.298370 35 1 0 -2.196735 8.914580 4.111033 36 1 0 -2.751938 7.043122 8.929620 37 1 0 -1.053452 6.814205 10.477918 38 1 0 0.587590 5.791330 12.009050 39 1 0 3.170293 4.940247 8.680038 40 1 0 1.505458 5.945649 7.138542 41 1 0 1.961420 8.760566 2.358340 42 1 0 0.373058 11.032140 -0.911278 43 1 0 -1.659543 11.585409 0.492334 44 1 0 -0.930263 11.037357 4.891356 45 1 0 -0.179715 10.045054 6.163224 46 1 0 -0.401052 6.477167 3.649870 47 1 0 -2.177331 6.448406 3.604671 48 1 0 -1.274219 7.375606 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813199 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668269 4.225624 4.795681 0.000000 5 N 5.451283 3.860561 5.506092 2.818255 0.000000 6 N 5.965653 5.160908 6.105165 3.062177 1.347877 7 N 7.638871 5.297484 5.397063 4.412418 2.188721 8 N 2.556041 5.210819 7.472680 2.814165 4.367556 9 N 9.345574 12.642422 13.318189 9.082502 10.162487 10 C 7.242154 5.818454 5.997611 4.001680 2.080302 11 C 6.591812 3.992521 5.048109 3.739288 1.346685 12 C 4.074745 2.992953 5.795910 2.416924 1.447609 13 C 4.022883 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438744 3.838876 15 C 3.721905 3.834921 5.632893 2.919277 5.023956 16 C 1.735999 4.167897 7.189358 2.963319 4.262916 17 C 1.717763 6.240403 9.564617 5.028947 5.928015 18 C 2.540231 6.274859 8.846407 4.134955 5.338600 19 C 8.191043 11.527646 12.410915 8.052564 9.166206 20 C 3.985398 7.570121 9.576348 4.820776 6.047585 21 C 4.698849 8.635700 10.918534 6.137258 7.033906 22 C 6.073530 9.870023 11.737654 7.027422 7.944481 23 C 6.757353 10.156364 11.348648 6.831146 7.990433 24 C 6.293084 9.273971 10.065175 5.680223 7.137410 25 C 4.977057 7.951026 9.106319 4.542158 6.114322 26 C 5.237173 2.370959 3.619282 2.352255 2.969698 27 C 6.417426 3.622727 2.345928 2.645530 3.586043 28 C 7.574525 4.074474 1.341555 4.031444 4.587736 29 C 7.795277 3.615827 2.347506 4.941598 5.063326 30 C 6.859040 2.344670 3.606016 4.790957 4.645053 31 C 5.539322 1.354691 4.061545 3.675827 3.635078 32 H 8.040309 6.892406 6.634588 4.726611 3.121391 33 H 6.752792 3.380698 4.819846 4.219679 2.135455 34 H 4.197045 4.772953 5.746889 0.973076 3.156180 35 H 2.829448 2.244552 6.199526 3.356616 4.129589 36 H 2.454710 7.142785 10.642164 6.093052 6.854631 37 H 4.420109 8.620834 11.417256 6.629232 7.276919 38 H 6.774695 10.722909 12.777710 8.047478 8.791834 39 H 7.120378 9.736873 9.936235 5.870916 7.470541 40 H 4.915592 7.350734 8.112005 3.693084 5.618127 41 H 6.585801 4.512556 2.588095 2.256525 3.704498 42 H 8.827942 4.507057 2.584959 5.983988 6.025387 43 H 7.278153 2.555346 4.507364 5.757015 5.377805 44 H 4.105854 2.295229 6.118573 3.357970 2.080316 45 H 3.526857 3.832185 6.739249 2.715681 2.044149 46 H 4.207851 4.675077 5.556782 2.570021 5.122943 47 H 3.480985 4.404511 6.601878 3.911973 5.939083 48 H 4.616955 3.535658 4.887084 3.293612 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447653 6.414594 0.000000 9 N 9.190174 11.290133 7.630519 0.000000 10 C 1.319282 1.359562 5.732011 9.979165 0.000000 11 C 2.202630 1.318566 5.645619 11.345953 2.086793 12 C 2.430018 3.601010 3.344902 10.006716 3.469656 13 C 3.282671 4.356645 2.974068 10.027443 4.252448 14 C 4.606999 5.853978 2.479454 10.053552 5.703580 15 C 5.700242 6.844381 3.167959 10.355536 6.711071 16 C 4.724337 6.413998 1.300721 8.886791 5.983580 17 C 6.065118 8.057249 2.307927 7.753768 7.382695 18 C 5.265420 7.373962 1.381142 6.861435 6.570146 19 C 8.260939 10.415246 6.489955 1.157538 9.132958 20 C 5.649286 7.878210 2.466404 5.387166 6.875779 21 C 6.560153 8.810366 3.730929 4.830874 7.750905 22 C 7.282469 9.536647 4.876415 3.507835 8.368209 23 C 7.200774 9.415336 5.083659 2.596174 8.190229 24 C 6.378811 8.546093 4.250991 3.510431 7.362553 25 C 5.547792 7.735174 2.869656 4.834082 6.661005 26 C 3.987762 4.264529 4.440454 11.389588 4.582998 27 C 4.332538 4.299986 5.227950 11.612536 4.652993 28 C 5.402598 4.840034 6.576723 12.943871 5.477691 29 C 6.097000 5.319730 7.230971 14.001156 6.166680 30 C 5.857421 5.287013 6.687475 13.824780 6.113184 31 C 4.870289 4.779175 5.350013 12.580558 5.370586 32 H 2.098774 2.151100 6.358154 9.699274 1.080449 33 H 3.230766 2.148938 6.126411 12.281188 3.148186 34 H 3.150505 4.899648 2.014174 8.194375 4.260267 35 H 5.106708 6.113585 3.321533 10.946372 6.145230 36 H 6.940909 8.957839 3.350042 7.703749 8.247776 37 H 6.925718 9.130310 4.066800 5.637159 8.143817 38 H 8.114099 10.352562 5.836261 3.484154 9.172022 39 H 6.637059 8.692164 4.894427 3.489060 7.496856 40 H 5.131390 7.207514 2.519778 5.651058 6.214277 41 H 4.121608 4.356217 4.998766 10.840689 4.443335 42 H 7.034677 6.027900 8.306536 15.012980 6.976969 43 H 6.654335 5.975695 7.432192 14.712747 6.891141 44 H 3.260155 3.978144 4.038431 10.910296 4.128315 45 H 2.507678 4.192817 2.725445 9.139209 3.744959 46 H 5.566478 6.846294 2.972458 9.619734 6.560270 47 H 6.612986 7.848078 3.467483 10.531992 7.687564 48 H 6.029063 6.828488 4.172815 11.314985 6.890319 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333020 1.550266 0.000000 14 C 4.757623 2.549382 1.560270 0.000000 15 C 5.823527 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956355 2.519633 1.506445 2.483365 17 C 7.213138 4.762225 4.813497 3.913986 4.678847 18 C 6.667165 4.353040 4.272873 3.670876 4.347063 19 C 10.385666 8.933507 8.946995 8.926930 9.259638 20 C 7.386329 5.330579 5.292676 4.938318 5.478915 21 C 8.372723 6.360340 6.527327 6.144207 6.769034 22 C 9.256057 7.441155 7.598471 7.344076 7.883142 23 C 9.257036 7.635327 7.636886 7.540431 7.922627 24 C 8.374735 6.804527 6.617270 6.602955 6.862170 25 C 7.393671 5.607237 5.359700 5.239838 5.551405 26 C 3.205035 2.505160 1.524030 2.531366 3.009599 27 C 3.569656 3.563510 2.535950 3.625586 3.681187 28 C 4.204100 4.693594 3.806596 4.771749 4.692895 29 C 4.523414 5.049162 4.346903 5.122644 5.146816 30 C 4.235864 4.365413 3.842878 4.415225 4.688496 31 C 3.582368 3.090257 2.554042 3.111854 3.648929 32 H 3.129744 4.454817 5.178720 6.607733 7.554660 33 H 1.081590 2.861300 3.526439 4.816829 5.837189 34 H 4.286234 2.623743 1.931510 2.535161 3.104362 35 H 4.894163 2.767986 2.165905 1.093312 2.160812 36 H 8.138290 5.720044 5.871754 4.950026 5.679494 37 H 8.608168 6.503369 6.806563 6.303178 7.046139 38 H 10.094339 8.299895 8.557987 8.275950 8.865307 39 H 8.629120 7.271568 6.968776 7.084548 7.205260 40 H 6.840817 5.127832 4.648322 4.614638 4.772331 41 H 3.862389 3.811518 2.736678 3.877045 3.824731 42 H 5.346664 6.093769 5.429759 6.175058 6.117191 43 H 4.899812 5.042317 4.687669 5.084944 5.405491 44 H 2.747939 1.091580 2.187543 2.818092 4.240467 45 H 3.314354 1.091653 2.179216 2.761387 4.184373 46 H 5.982358 4.193080 2.765703 2.163124 1.091755 47 H 6.787210 4.713366 3.502533 2.171119 1.092226 48 H 5.787520 4.240468 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403586 3.774432 2.455334 2.420837 23 C 6.316095 5.196790 4.265290 1.438637 2.790998 24 C 5.538871 4.937726 3.764527 2.456348 2.420411 25 C 4.154593 3.757234 2.486659 3.723963 1.399860 26 C 3.861348 6.237167 5.763763 10.335498 6.785589 27 C 4.890111 7.258677 6.596396 10.621763 7.433169 28 C 6.140459 8.542989 7.946293 11.971164 8.814869 29 C 6.575291 8.973361 8.565769 12.989012 9.583413 30 C 5.852854 8.173782 7.947288 12.763682 9.096320 31 C 4.503861 6.808000 6.584599 11.500508 7.753971 32 H 6.773947 7.998812 7.095068 8.946368 7.191429 33 H 5.693393 7.603814 7.196353 11.290230 8.066536 34 H 2.520431 4.276876 3.260449 7.141399 3.854664 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600050 2.934539 37 H 4.817415 2.737755 2.724223 4.589512 2.159782 38 H 6.862664 5.071583 4.650640 2.671213 3.405930 39 H 6.184768 5.878040 4.636286 2.673149 3.405366 40 H 3.773058 4.023584 2.683426 4.600161 2.149240 41 H 4.929685 7.190509 6.351822 9.893564 7.003708 42 H 7.640946 10.040322 9.644300 14.015368 10.657396 43 H 6.484591 8.710035 8.627455 13.633671 9.850298 44 H 3.350862 5.077172 4.945571 9.820716 6.065271 45 H 2.564660 3.917642 3.498762 8.054204 4.423640 46 H 2.756095 4.794451 4.178841 8.560507 5.074247 47 H 2.696590 4.495720 4.397930 9.428067 5.583093 48 H 3.437421 5.712128 5.401738 10.235173 6.524646 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042896 9.093793 9.061955 7.971353 6.754719 27 C 8.751030 9.672309 9.444911 8.241354 7.146388 28 C 10.132831 11.058625 10.814641 9.593369 8.518169 29 C 10.859763 11.884553 11.769888 10.607412 9.452304 30 C 10.304338 11.425942 11.472125 10.405685 9.165771 31 C 8.940052 10.082331 10.183049 9.164743 7.896081 32 H 7.982285 8.432848 8.146287 7.365689 6.854236 33 H 9.077840 10.047913 10.109696 9.213133 8.150482 34 H 5.174321 6.057495 5.889041 4.773826 3.597123 35 H 6.796320 8.068480 8.396097 7.547150 6.170818 36 H 2.925985 4.245392 5.259720 5.275305 4.279307 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343129 9.149839 8.788597 7.529999 6.536103 42 H 11.939423 12.954799 12.814468 11.632896 10.497709 43 H 11.007518 12.181130 12.313524 11.296700 10.024910 44 H 7.008712 8.169685 8.492692 7.736781 6.502440 45 H 5.356011 6.449648 6.740551 6.029442 4.845818 46 H 6.431658 7.417013 7.286546 6.129616 4.898095 47 H 6.784141 7.936645 8.077197 7.109236 5.797288 48 H 7.829246 8.930227 8.921022 7.809532 6.527332 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554562 5.485343 6.280396 7.059705 7.113813 33 H 3.026861 3.487264 3.855177 3.856282 3.435113 34 H 3.200808 3.615168 5.001466 5.883197 5.640055 35 H 2.739972 4.020299 4.968256 5.018362 4.062290 36 H 7.287998 8.332392 9.610023 10.006616 9.160418 37 H 8.325728 9.172184 10.535263 11.145508 10.466514 38 H 10.066377 10.689641 12.075838 12.870032 12.364835 39 H 8.212231 8.300836 9.605813 10.714738 10.652779 40 H 5.947407 6.223821 7.576526 8.563039 8.369551 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975055 4.899992 4.950433 4.019813 45 H 3.456556 4.470874 5.687098 6.109394 5.412455 46 H 3.350321 3.701513 4.811667 5.527899 5.299252 47 H 4.010480 4.736431 5.665492 5.999397 5.443901 48 H 2.669617 3.181066 3.946563 4.291774 3.922652 31 32 33 34 35 31 C 0.000000 32 H 6.409415 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436317 4.886837 4.869218 0.000000 35 H 2.792343 7.124761 4.744678 3.536191 0.000000 36 H 7.799161 8.818194 8.532635 5.316179 5.198979 37 H 9.084530 8.445296 9.245047 5.701590 6.801169 38 H 11.008122 9.197417 10.888883 7.080194 8.937887 39 H 9.483483 7.405199 9.496088 5.052325 8.091732 40 H 7.155454 6.468670 7.561406 2.809069 5.629085 41 H 3.371488 5.128959 4.060069 3.180577 4.515075 42 H 3.388359 7.822363 4.617679 6.935595 6.025902 43 H 2.133850 7.911399 3.967272 6.558013 4.529556 44 H 2.788523 5.163078 2.713095 3.618784 2.592110 45 H 4.095020 4.590950 3.806561 2.511059 3.091574 46 H 4.293503 7.293232 6.157286 2.655544 3.062373 47 H 4.447098 8.529562 6.765445 3.931339 2.517696 48 H 3.119436 7.773453 5.643879 3.749574 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309651 0.000000 38 H 4.711933 2.466506 0.000000 39 H 6.289452 4.958237 4.298490 0.000000 40 H 4.747403 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877236 10.190189 7.484656 5.566147 42 H 11.068926 12.228642 13.944424 11.701667 9.589281 43 H 9.644350 11.083484 13.086469 11.598447 9.273413 44 H 5.964896 7.004274 8.971412 8.267008 6.075201 45 H 4.825025 5.460621 7.270254 6.604238 4.538300 46 H 5.807128 6.867420 8.445334 6.357611 4.011001 47 H 5.388780 6.974127 8.871872 7.525356 5.128737 48 H 6.710640 8.108239 9.922751 8.076025 5.683274 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947203 4.492616 0.000000 45 H 4.550990 7.164389 6.059833 1.779224 0.000000 46 H 3.530331 6.492387 6.135793 4.755699 4.369869 47 H 4.901906 6.921624 6.028560 4.926378 4.844847 48 H 3.519747 5.195806 4.634676 4.446656 4.748145 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367021 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926638106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000018 0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2501 517. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000051 -0.000004294 -0.000002100 2 9 -0.000001178 -0.000001810 -0.000000550 3 9 0.000002010 0.000004325 0.000001487 4 8 0.000000736 0.000001212 0.000000361 5 7 -0.000002902 0.000001043 0.000001449 6 7 -0.000002864 0.000001823 0.000001697 7 7 -0.000003935 0.000003145 0.000002962 8 7 0.000000807 -0.000001294 -0.000000897 9 7 0.000001193 0.000001546 0.000000383 10 6 -0.000003696 0.000003341 0.000002723 11 6 -0.000003626 0.000001825 0.000002091 12 6 -0.000001966 -0.000000393 0.000000432 13 6 -0.000000087 0.000000058 0.000000076 14 6 0.000000983 -0.000001491 -0.000001028 15 6 0.000002814 -0.000001146 -0.000001430 16 6 0.000000530 -0.000002239 -0.000001263 17 6 -0.000000087 -0.000003898 -0.000001886 18 6 0.000000406 -0.000002210 -0.000001284 19 6 0.000000974 0.000000931 -0.000000003 20 6 0.000000560 -0.000001443 -0.000000829 21 6 -0.000000167 -0.000002208 -0.000001002 22 6 0.000000110 -0.000001498 -0.000000737 23 6 0.000000913 0.000000097 -0.000000166 24 6 0.000001608 0.000000881 0.000000004 25 6 0.000001546 0.000000070 -0.000000426 26 6 0.000000257 0.000000696 0.000000212 27 6 0.000001054 0.000002217 0.000000784 28 6 0.000001105 0.000002820 0.000001070 29 6 0.000000605 0.000001871 0.000000700 30 6 -0.000000193 0.000000278 0.000000231 31 6 -0.000000359 -0.000000276 -0.000000048 32 1 -0.000004051 0.000004150 0.000003299 33 1 -0.000003516 0.000001363 0.000001701 34 1 0.000000681 0.000000859 0.000000170 35 1 0.000000323 -0.000002466 -0.000001317 36 1 -0.000000253 -0.000004856 -0.000002298 37 1 -0.000000879 -0.000003409 -0.000001421 38 1 -0.000000571 -0.000002057 -0.000000861 39 1 0.000002302 0.000002119 0.000000321 40 1 0.000002023 0.000000742 -0.000000280 41 1 0.000001490 0.000003018 0.000001017 42 1 0.000000735 0.000002364 0.000000937 43 1 -0.000000723 -0.000000508 -0.000000023 44 1 -0.000002598 -0.000001277 0.000000175 45 1 -0.000002197 -0.000000812 0.000000288 46 1 0.000003440 -0.000000198 -0.000001162 47 1 0.000003489 -0.000002240 -0.000002200 48 1 0.000003101 -0.000000770 -0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004856 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000064 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 84 DE= 1.96D-11 DEPred=-1.19D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00119 0.00287 0.00383 0.00413 0.00687 Eigenvalues --- 0.00973 0.01014 0.01299 0.01344 0.01646 Eigenvalues --- 0.01708 0.01819 0.01936 0.02099 0.02103 Eigenvalues --- 0.02152 0.02161 0.02192 0.02200 0.02202 Eigenvalues --- 0.02209 0.02219 0.02227 0.02232 0.02241 Eigenvalues --- 0.02256 0.02266 0.02279 0.02293 0.02435 Eigenvalues --- 0.02488 0.02731 0.03087 0.03589 0.04589 Eigenvalues --- 0.04942 0.05058 0.05387 0.05568 0.05673 Eigenvalues --- 0.05787 0.05943 0.06538 0.06933 0.07150 Eigenvalues --- 0.08165 0.08271 0.08614 0.09548 0.12715 Eigenvalues --- 0.14821 0.15490 0.15924 0.15946 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16009 Eigenvalues --- 0.16018 0.16056 0.16143 0.16862 0.17329 Eigenvalues --- 0.18890 0.19885 0.21752 0.22019 0.22085 Eigenvalues --- 0.22807 0.22963 0.23464 0.23758 0.24143 Eigenvalues --- 0.24641 0.24812 0.24928 0.24959 0.24997 Eigenvalues --- 0.25238 0.25783 0.26019 0.26828 0.27975 Eigenvalues --- 0.28669 0.29258 0.29625 0.30762 0.32165 Eigenvalues --- 0.33158 0.33336 0.33628 0.34524 0.34592 Eigenvalues --- 0.34694 0.34737 0.35004 0.35385 0.35490 Eigenvalues --- 0.35508 0.35545 0.35578 0.35609 0.35656 Eigenvalues --- 0.35749 0.35938 0.36169 0.36344 0.37517 Eigenvalues --- 0.38543 0.39199 0.40408 0.42540 0.42800 Eigenvalues --- 0.43282 0.43797 0.45810 0.46085 0.46663 Eigenvalues --- 0.46928 0.47102 0.47382 0.47555 0.47932 Eigenvalues --- 0.48103 0.49247 0.50079 0.50932 0.52529 Eigenvalues --- 0.53403 0.54148 0.54796 0.57018 0.59989 Eigenvalues --- 0.64652 0.68013 1.29693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-9.89923355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19205745D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -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 0.000199 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.515076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963163 7.935175 6.652505 2 9 0 -2.032119 10.792578 2.892841 3 9 0 2.331531 9.568320 -0.072465 4 8 0 1.107686 8.410877 4.417645 5 7 0 1.139601 11.153856 5.063905 6 7 0 2.169613 10.877901 5.888341 7 7 0 2.735967 12.511876 4.433117 8 7 0 -0.479090 7.355680 6.488457 9 7 0 3.707047 4.240173 12.055743 10 6 0 3.099839 11.716728 5.474148 11 6 0 1.497534 12.123487 4.200620 12 6 0 -0.086613 10.387375 5.130829 13 6 0 -0.046793 9.169954 4.171859 14 6 0 -1.327757 8.298837 4.358220 15 6 0 -1.293948 7.069426 3.440512 16 6 0 -1.458093 7.853043 5.791278 17 6 0 -2.195130 7.250805 8.028177 18 6 0 -0.874519 7.014101 7.766937 19 6 0 2.935986 4.712650 11.333161 20 6 0 0.108772 6.431312 8.698233 21 6 0 -0.140774 6.387449 10.075640 22 6 0 0.780818 5.822389 10.942786 23 6 0 1.975715 5.298449 10.436281 24 6 0 2.241140 5.346098 9.063893 25 6 0 1.310390 5.910222 8.204079 26 6 0 0.049447 9.668487 2.734894 27 6 0 1.164455 9.370399 1.952909 28 6 0 1.249242 9.868033 0.661424 29 6 0 0.262430 10.663492 0.101320 30 6 0 -0.854615 10.967667 0.872865 31 6 0 -0.938849 10.468371 2.161516 32 1 0 4.072623 11.761365 5.942195 33 1 0 0.829853 12.506574 3.440829 34 1 0 1.008742 8.009105 5.298363 35 1 0 -2.196728 8.914558 4.111019 36 1 0 -2.751928 7.043160 8.929629 37 1 0 -1.053412 6.814294 10.477926 38 1 0 0.587621 5.791407 12.009061 39 1 0 3.170242 4.940142 8.680033 40 1 0 1.505415 5.945556 7.138534 41 1 0 1.961433 8.760579 2.358341 42 1 0 0.373062 11.032156 -0.911270 43 1 0 -1.659543 11.585408 0.492342 44 1 0 -0.930269 11.037336 4.891367 45 1 0 -0.179703 10.045037 6.163228 46 1 0 -0.401030 6.477151 3.649882 47 1 0 -2.177308 6.448388 3.604660 48 1 0 -1.274182 7.375584 2.392149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813176 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668266 4.225624 4.795681 0.000000 5 N 5.451259 3.860549 5.506080 2.818263 0.000000 6 N 5.965649 5.160896 6.105115 3.062163 1.347877 7 N 7.638846 5.297460 5.397070 4.412452 2.188721 8 N 2.556041 5.210817 7.472688 2.814172 4.367568 9 N 9.345573 12.642421 13.318207 9.082511 10.162510 10 C 7.242144 5.818435 5.997572 4.001689 2.080302 11 C 6.591777 3.992500 5.048137 3.739326 1.346685 12 C 4.074717 2.992954 5.795908 2.416925 1.447609 13 C 4.022872 2.865365 4.881537 1.403364 2.477729 14 C 2.840871 2.976946 5.884976 2.438743 3.838877 15 C 3.721922 3.834931 5.632901 2.919268 5.023956 16 C 1.735999 4.167890 7.189361 2.963322 4.262916 17 C 1.717763 6.240384 9.564619 5.028947 5.927997 18 C 2.540230 6.274849 8.846413 4.134959 5.338599 19 C 8.191042 11.527645 12.410931 8.052573 9.166227 20 C 3.985398 7.570114 9.576357 4.820782 6.047592 21 C 4.698849 8.635678 10.918528 6.137249 7.033881 22 C 6.073530 9.870005 11.737652 7.027417 7.944465 23 C 6.757352 10.156361 11.348663 6.831154 7.990451 24 C 6.293082 9.273983 10.065206 5.680247 7.137461 25 C 4.977055 7.951038 9.106349 4.542185 6.114374 26 C 5.237163 2.370959 3.619282 2.352255 2.969688 27 C 6.417422 3.622727 2.345928 2.645530 3.586032 28 C 7.574520 4.074474 1.341556 4.031443 4.587722 29 C 7.795267 3.615827 2.347506 4.941598 5.063312 30 C 6.859025 2.344670 3.606016 4.790957 4.645038 31 C 5.539307 1.354691 4.061545 3.675827 3.635065 32 H 8.040308 6.892385 6.634530 4.726613 3.121391 33 H 6.752742 3.380674 4.819918 4.219727 2.135454 34 H 4.197046 4.772954 5.746888 0.973076 3.156193 35 H 2.829446 2.244551 6.199522 3.356615 4.129592 36 H 2.454711 7.142763 10.642166 6.093052 6.854608 37 H 4.420110 8.620796 11.417235 6.629211 7.276863 38 H 6.774696 10.722883 12.777698 8.047465 8.791800 39 H 7.120376 9.736896 9.936281 5.870953 7.470618 40 H 4.915587 7.350760 8.112052 3.693134 5.618211 41 H 6.585802 4.512557 2.588095 2.256525 3.704492 42 H 8.827932 4.507056 2.584959 5.983988 6.025372 43 H 7.278135 2.555346 4.507364 5.757014 5.377791 44 H 4.105809 2.295231 6.118576 3.357970 2.080314 45 H 3.526835 3.832192 6.739245 2.715679 2.044151 46 H 4.207863 4.675090 5.556805 2.570016 5.122946 47 H 3.481015 4.404515 6.601883 3.911969 5.939083 48 H 4.616972 3.535676 4.887083 3.293594 5.219191 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447675 6.414622 0.000000 9 N 9.190212 11.290195 7.630518 0.000000 10 C 1.319282 1.359562 5.732041 9.979227 0.000000 11 C 2.202629 1.318566 5.645638 11.345993 2.086793 12 C 2.430019 3.601009 3.344901 10.006717 3.469657 13 C 3.282658 4.356657 2.974070 10.027446 4.252446 14 C 4.606998 5.853987 2.479453 10.053550 5.703584 15 C 5.700228 6.844395 3.167949 10.355522 6.711069 16 C 4.724345 6.414006 1.300721 8.886790 5.983592 17 C 6.065122 8.057235 2.307928 7.753767 7.382697 18 C 5.265436 7.373974 1.381142 6.861435 6.570167 19 C 8.260976 10.415304 6.489955 1.157538 9.133017 20 C 5.649311 7.878238 2.466404 5.387165 6.875814 21 C 6.560146 8.810352 3.730926 4.830873 7.750904 22 C 7.282470 9.536647 4.876413 3.507834 8.368219 23 C 7.200808 9.415386 5.083658 2.596174 8.190282 24 C 6.378879 8.546187 4.250993 3.510431 7.362646 25 C 5.547859 7.735261 2.869660 4.834082 6.661093 26 C 3.987733 4.264530 4.440458 11.389595 4.582978 27 C 4.332496 4.299995 5.227956 11.612547 4.652965 28 C 5.402552 4.840034 6.576728 12.943884 5.477653 29 C 6.096960 5.319716 7.230974 14.001166 6.166641 30 C 5.857390 5.286990 6.687477 13.824786 6.113150 31 C 4.870264 4.779159 5.350013 12.580562 5.370560 32 H 2.098775 2.151100 6.358188 9.699353 1.080449 33 H 3.230766 2.148938 6.126425 12.281221 3.148186 34 H 3.150505 4.899684 2.014182 8.194381 4.260288 35 H 5.106713 6.113585 3.321534 10.946373 6.145233 36 H 6.940911 8.957816 3.350042 7.703745 8.247773 37 H 6.925683 9.130255 4.066794 5.637160 8.143780 38 H 8.114083 10.352537 5.836257 3.484153 9.172009 39 H 6.637152 8.692298 4.894431 3.489060 7.496984 40 H 5.131488 7.207642 2.519784 5.651059 6.214402 41 H 4.121564 4.356241 4.998774 10.840703 4.443314 42 H 7.034635 6.027883 8.306539 15.012992 6.976927 43 H 6.654308 5.975665 7.432192 14.712751 6.891107 44 H 3.260160 3.978134 4.038422 10.910289 4.128314 45 H 2.507690 4.192816 2.725445 9.139202 3.744966 46 H 5.566462 6.846322 2.972442 9.619713 6.560274 47 H 6.612980 7.848090 3.467478 10.531983 7.687566 48 H 6.029038 6.828495 4.172805 11.314968 6.890304 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333037 1.550266 0.000000 14 C 4.757632 2.549383 1.560270 0.000000 15 C 5.823545 3.914539 2.549996 1.534530 0.000000 16 C 5.431632 2.956347 2.519631 1.506444 2.483366 17 C 7.213113 4.762199 4.813488 3.913986 4.678857 18 C 6.667165 4.353026 4.272870 3.670875 4.347061 19 C 10.385702 8.933506 8.946998 8.926928 9.259625 20 C 7.386342 5.330570 5.292676 4.938317 5.478909 21 C 8.372696 6.360305 6.527311 6.144202 6.769034 22 C 9.256043 7.441127 7.598459 7.344072 7.883139 23 C 9.257066 7.635324 7.636888 7.540429 7.922616 24 C 8.374806 6.804549 6.617288 6.602957 6.862151 25 C 7.393739 5.607261 5.359719 5.239840 5.551387 26 C 3.205048 2.505159 1.524030 2.531368 3.009606 27 C 3.569683 3.563508 2.535949 3.625588 3.681194 28 C 4.204121 4.693592 3.806596 4.771750 4.692903 29 C 4.523420 5.049162 4.346903 5.122644 5.146826 30 C 4.235857 4.365413 3.842878 4.415226 4.688508 31 C 3.582362 3.090257 2.554042 3.111855 3.648939 32 H 3.129744 4.454818 5.178714 6.607736 7.554654 33 H 1.081590 2.861297 3.526464 4.816839 5.837218 34 H 4.286269 2.623745 1.931511 2.535161 3.104350 35 H 4.894162 2.767993 2.165906 1.093312 2.160811 36 H 8.138255 5.720014 5.871745 4.950027 5.679508 37 H 8.608103 6.503311 6.806533 6.303169 7.046145 38 H 10.094302 8.299854 8.557967 8.275944 8.865308 39 H 8.629226 7.271609 6.968805 7.084553 7.205236 40 H 6.840924 5.127883 4.648360 4.614644 4.772304 41 H 3.862428 3.811515 2.736678 3.877047 3.824734 42 H 5.346668 6.093768 5.429759 6.175059 6.117202 43 H 4.899796 5.042317 4.687669 5.084944 5.405503 44 H 2.747924 1.091580 2.187542 2.818088 4.240466 45 H 3.314349 1.091654 2.179217 2.761394 4.184375 46 H 5.982389 4.193079 2.765706 2.163124 1.091754 47 H 6.787223 4.713366 3.502532 2.171118 1.092227 48 H 5.787535 4.240468 2.809557 2.172717 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715829 3.026196 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937723 3.764526 2.456348 2.420410 25 C 4.154595 3.757230 2.486658 3.723963 1.399860 26 C 3.861347 6.237160 5.763761 10.335503 6.785590 27 C 4.890114 7.258676 6.596399 10.621774 7.433175 28 C 6.140460 8.542987 7.946295 11.971176 8.814875 29 C 6.575291 8.973354 8.565769 12.989022 9.583416 30 C 5.852850 8.173771 7.947283 12.763687 9.096319 31 C 4.503857 6.807987 6.584593 11.500511 7.753969 32 H 6.773963 7.998824 7.095097 8.946443 7.191475 33 H 5.693388 7.603775 7.196344 11.290260 8.066540 34 H 2.520436 4.276880 3.260454 7.141405 3.854671 35 H 2.120298 4.255843 4.327321 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600046 2.934537 37 H 4.817410 2.737761 2.724222 4.589513 2.159781 38 H 6.862661 5.071587 4.650640 2.671212 3.405930 39 H 6.184771 5.878036 4.636286 2.673148 3.405366 40 H 3.773061 4.023577 2.683424 4.600162 2.149239 41 H 4.929689 7.190512 6.351828 9.893578 7.003718 42 H 7.640945 10.040316 9.644299 14.015379 10.657400 43 H 6.484587 8.710020 8.627448 13.633674 9.850295 44 H 3.350844 5.077132 4.945547 9.820707 6.065253 45 H 2.564657 3.917616 3.498747 8.054196 4.423628 46 H 2.756092 4.794456 4.178834 8.560486 5.074234 47 H 2.696596 4.495742 4.397936 9.428059 5.583094 48 H 3.437422 5.712138 5.401735 10.235156 6.524638 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399585 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042882 9.093782 9.061959 7.971373 6.754740 27 C 8.751021 9.672303 9.444920 8.241380 7.146415 28 C 10.132821 11.058620 10.814651 9.593396 8.518195 29 C 10.859750 11.884544 11.769896 10.607435 9.452327 30 C 10.304321 11.425929 11.472128 10.405704 9.165789 31 C 8.940034 10.082317 10.183050 9.164760 7.896098 32 H 7.982296 8.432872 8.146356 7.365798 6.854336 33 H 9.077804 10.047891 10.109719 9.213197 8.150542 34 H 5.174314 6.057490 5.889048 4.773848 3.597149 35 H 6.796317 8.068478 8.396098 7.547154 6.170822 36 H 2.925990 4.245395 5.259717 5.275298 4.279299 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343124 9.149837 8.788610 7.530029 6.536133 42 H 11.939410 12.954790 12.814477 11.632921 10.497732 43 H 11.007499 12.181115 12.313525 11.296717 10.024926 44 H 7.008668 8.169649 8.492681 7.736795 6.502454 45 H 5.355971 6.449615 6.740542 6.029458 4.845838 46 H 6.431652 7.417003 7.286526 6.129589 4.898069 47 H 6.784155 7.936654 8.077190 7.109216 5.797268 48 H 7.829243 8.930220 8.921007 7.809511 6.527313 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554535 5.485304 6.280344 7.059654 7.113771 33 H 3.026899 3.487328 3.855240 3.856324 3.435129 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739969 4.020296 4.968252 5.018357 4.062286 36 H 7.287990 8.332390 9.610020 10.006608 9.160404 37 H 8.325699 9.172160 10.535238 11.145480 10.466482 38 H 10.066358 10.689627 12.075822 12.870014 12.364812 39 H 8.212264 8.300877 9.605854 10.714776 10.652812 40 H 5.947445 6.223866 7.576569 8.563079 8.369585 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167211 1.083657 44 H 2.735684 3.975057 4.899995 4.950438 4.019818 45 H 3.456556 4.470870 5.687096 6.109394 5.412458 46 H 3.350337 3.701533 4.811690 5.527922 5.299273 47 H 4.010483 4.736435 5.665497 5.999401 5.443905 48 H 2.669620 3.181064 3.946565 4.291784 3.922667 31 32 33 34 35 31 C 0.000000 32 H 6.409385 0.000000 33 H 2.986506 4.162658 0.000000 34 H 4.436318 4.886853 4.869257 0.000000 35 H 2.792339 7.124764 4.744673 3.536194 0.000000 36 H 7.799147 8.818204 8.532584 5.316181 5.198979 37 H 9.084497 8.445271 9.244971 5.701572 6.801161 38 H 11.008100 9.197418 10.888836 7.080183 8.937882 39 H 9.483512 7.405344 9.496187 5.052356 8.091739 40 H 7.155487 6.468804 7.561506 2.809119 5.629092 41 H 3.371487 5.128923 4.060140 3.180576 4.515073 42 H 3.388359 7.822307 4.617719 6.935595 6.025896 43 H 2.133850 7.911358 3.967268 6.558013 4.529551 44 H 2.788527 5.163079 2.713071 3.618783 2.592112 45 H 4.095023 4.590959 3.806550 2.511058 3.091591 46 H 4.293521 7.293229 6.157331 2.655529 3.062374 47 H 4.447102 8.529562 6.765463 3.931334 2.517692 48 H 3.119450 7.773430 5.643912 3.749556 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309667 0.000000 38 H 4.711940 2.466508 0.000000 39 H 6.289442 4.958237 4.298490 0.000000 40 H 4.747391 4.295793 4.958643 2.481678 0.000000 41 H 8.267232 8.877217 10.190179 7.484700 5.566197 42 H 11.068918 12.228613 13.944406 11.701707 9.589321 43 H 9.644333 11.083449 13.086445 11.598477 9.273444 44 H 5.964851 7.004206 8.971362 8.267040 6.075240 45 H 4.824996 5.460558 7.270208 6.604271 4.538347 46 H 5.807135 6.867420 8.445327 6.357578 4.010962 47 H 5.388807 6.974154 8.871889 7.525325 5.128699 48 H 6.710654 8.108241 9.922748 8.075999 5.683248 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467861 5.947209 4.492622 0.000000 45 H 4.550984 7.164389 6.059837 1.779224 0.000000 46 H 3.530347 6.492411 6.135814 4.755698 4.369864 47 H 4.901909 6.921629 6.028564 4.926375 4.844852 48 H 3.519738 5.195817 4.634694 4.446660 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925218847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000014 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1832. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3086 1617. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000004264 -0.000002058 2 9 -0.000001165 -0.000001814 -0.000000513 3 9 0.000001952 0.000004328 0.000001532 4 8 0.000000895 0.000001209 0.000000458 5 7 -0.000003011 0.000001389 0.000001594 6 7 -0.000002925 0.000001957 0.000002111 7 7 -0.000003878 0.000003036 0.000002776 8 7 0.000000744 -0.000001228 -0.000000976 9 7 0.000001192 0.000001519 0.000000358 10 6 -0.000003832 0.000003331 0.000002656 11 6 -0.000003504 0.000001576 0.000001832 12 6 -0.000001832 -0.000000369 0.000000344 13 6 -0.000000255 -0.000000086 0.000000011 14 6 0.000001059 -0.000001345 -0.000001006 15 6 0.000002680 -0.000001201 -0.000001501 16 6 0.000000645 -0.000002359 -0.000001242 17 6 -0.000000002 -0.000003898 -0.000001864 18 6 0.000000425 -0.000002264 -0.000001226 19 6 0.000001037 0.000000925 0.000000087 20 6 0.000000546 -0.000001400 -0.000000952 21 6 -0.000000158 -0.000002279 -0.000000956 22 6 -0.000000132 -0.000001408 -0.000000751 23 6 0.000001019 0.000000023 -0.000000186 24 6 0.000001583 0.000000953 -0.000000110 25 6 0.000001566 0.000000147 -0.000000408 26 6 0.000000296 0.000000603 0.000000132 27 6 0.000000979 0.000002199 0.000000885 28 6 0.000001144 0.000002857 0.000000923 29 6 0.000000663 0.000001850 0.000000719 30 6 -0.000000237 0.000000269 0.000000288 31 6 -0.000000396 -0.000000293 -0.000000112 32 1 -0.000004067 0.000004165 0.000003344 33 1 -0.000003455 0.000001417 0.000001727 34 1 0.000000633 0.000000899 0.000000203 35 1 0.000000360 -0.000002395 -0.000001298 36 1 -0.000000318 -0.000004828 -0.000002318 37 1 -0.000000886 -0.000003473 -0.000001389 38 1 -0.000000608 -0.000002095 -0.000000834 39 1 0.000002351 0.000002130 0.000000299 40 1 0.000002079 0.000000736 -0.000000255 41 1 0.000001495 0.000003041 0.000001015 42 1 0.000000731 0.000002362 0.000000935 43 1 -0.000000733 -0.000000509 -0.000000030 44 1 -0.000002619 -0.000001260 0.000000256 45 1 -0.000002155 -0.000000929 0.000000215 46 1 0.000003459 -0.000000197 -0.000001154 47 1 0.000003518 -0.000002240 -0.000002202 48 1 0.000003099 -0.000000785 -0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004828 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000056 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 85 DE= -5.91D-12 DEPred=-3.52D-11 R= 1.68D-01 Trust test= 1.68D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00127 0.00280 0.00290 0.00392 0.00686 Eigenvalues --- 0.01008 0.01102 0.01299 0.01341 0.01643 Eigenvalues --- 0.01685 0.01818 0.01934 0.02097 0.02102 Eigenvalues --- 0.02152 0.02161 0.02192 0.02200 0.02203 Eigenvalues --- 0.02209 0.02219 0.02227 0.02231 0.02239 Eigenvalues --- 0.02256 0.02267 0.02279 0.02295 0.02447 Eigenvalues --- 0.02488 0.02702 0.03076 0.03593 0.04562 Eigenvalues --- 0.04953 0.05068 0.05423 0.05574 0.05674 Eigenvalues --- 0.05793 0.05943 0.06543 0.06904 0.07291 Eigenvalues --- 0.08215 0.08272 0.08604 0.09633 0.12782 Eigenvalues --- 0.15196 0.15538 0.15936 0.15965 0.15994 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16008 Eigenvalues --- 0.16027 0.16068 0.16155 0.16898 0.17461 Eigenvalues --- 0.18872 0.20100 0.21763 0.22043 0.22109 Eigenvalues --- 0.22828 0.22991 0.23457 0.23752 0.24226 Eigenvalues --- 0.24641 0.24844 0.24923 0.24969 0.24983 Eigenvalues --- 0.25235 0.25851 0.26072 0.26905 0.28009 Eigenvalues --- 0.29056 0.29276 0.29674 0.30807 0.32128 Eigenvalues --- 0.33218 0.33360 0.33800 0.34524 0.34600 Eigenvalues --- 0.34702 0.34733 0.35000 0.35389 0.35490 Eigenvalues --- 0.35513 0.35546 0.35578 0.35610 0.35658 Eigenvalues --- 0.35754 0.35946 0.36213 0.36284 0.37668 Eigenvalues --- 0.38565 0.39156 0.40416 0.42533 0.42815 Eigenvalues --- 0.43254 0.43813 0.45812 0.46059 0.46686 Eigenvalues --- 0.46922 0.47183 0.47435 0.47623 0.47961 Eigenvalues --- 0.48117 0.49354 0.50066 0.51017 0.52498 Eigenvalues --- 0.53391 0.54169 0.54797 0.57217 0.59916 Eigenvalues --- 0.64679 0.67640 1.29758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-7.30457888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50400 0.49600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 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3.13900 D97 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 -0.00000 0.00000 -3.13488 D99 3.13846 0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 0.00000 0.00000 -0.00000 0.00000 0.00389 D101 -3.10787 0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 0.00000 -0.00000 -0.02307 D106 3.10557 -0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D114 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 0.00000 0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 0.00000 3.13042 D122 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 -0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000021 0.000004 NO Predicted change in Energy=-2.305644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963174 7.935149 6.652499 2 9 0 -2.032117 10.792587 2.892844 3 9 0 2.331524 9.568310 -0.072468 4 8 0 1.107681 8.410875 4.417644 5 7 0 1.139608 11.153850 5.063909 6 7 0 2.169612 10.877892 5.888354 7 7 0 2.735994 12.511845 4.433116 8 7 0 -0.479091 7.355689 6.488459 9 7 0 3.707060 4.240202 12.055747 10 6 0 3.099850 11.716704 5.474157 11 6 0 1.497558 12.123467 4.200615 12 6 0 -0.086611 10.387377 5.130830 13 6 0 -0.046796 9.169955 4.171859 14 6 0 -1.327763 8.298845 4.358223 15 6 0 -1.293966 7.069437 3.440508 16 6 0 -1.458098 7.853044 5.791279 17 6 0 -2.195138 7.250779 8.028170 18 6 0 -0.874522 7.014096 7.766935 19 6 0 2.935996 4.712674 11.333164 20 6 0 0.108773 6.431314 8.698232 21 6 0 -0.140786 6.387428 10.075636 22 6 0 0.780809 5.822375 10.942784 23 6 0 1.975722 5.298466 10.436283 24 6 0 2.241158 5.346138 9.063898 25 6 0 1.310405 5.910254 8.204082 26 6 0 0.049444 9.668488 2.734893 27 6 0 1.164449 9.370395 1.952907 28 6 0 1.249237 9.868028 0.661422 29 6 0 0.262427 10.663493 0.101320 30 6 0 -0.854615 10.967671 0.872866 31 6 0 -0.938849 10.468376 2.161517 32 1 0 4.072631 11.761336 5.942211 33 1 0 0.829886 12.506554 3.440815 34 1 0 1.008737 8.009107 5.298365 35 1 0 -2.196732 8.914572 4.111028 36 1 0 -2.751938 7.043121 8.929617 37 1 0 -1.053436 6.814248 10.477920 38 1 0 0.587603 5.791375 12.009057 39 1 0 3.170273 4.940206 8.680041 40 1 0 1.505440 5.945605 7.138540 41 1 0 1.961425 8.760570 2.358338 42 1 0 0.373060 11.032156 -0.911271 43 1 0 -1.659541 11.585417 0.492344 44 1 0 -0.930263 11.037343 4.891367 45 1 0 -0.179704 10.045039 6.163228 46 1 0 -0.401047 6.477160 3.649869 47 1 0 -2.177326 6.448400 3.604662 48 1 0 -1.274208 7.375599 2.392147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813193 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668270 4.225625 4.795681 0.000000 5 N 5.451282 3.860554 5.506085 2.818261 0.000000 6 N 5.965664 5.160901 6.105131 3.062167 1.347877 7 N 7.638869 5.297469 5.397062 4.412437 2.188721 8 N 2.556041 5.210817 7.472685 2.814168 4.367558 9 N 9.345573 12.642417 13.318200 9.082505 10.162487 10 C 7.242161 5.818441 5.997581 4.001683 2.080302 11 C 6.591803 3.992508 5.048125 3.739311 1.346685 12 C 4.074741 2.992954 5.795909 2.416925 1.447609 13 C 4.022882 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884976 2.438743 3.838876 15 C 3.721907 3.834925 5.632898 2.919273 5.023957 16 C 1.735999 4.167894 7.189360 2.963321 4.262917 17 C 1.717763 6.240397 9.564620 5.028949 5.928013 18 C 2.540230 6.274854 8.846411 4.134958 5.338599 19 C 8.191042 11.527641 12.410924 8.052568 9.166206 20 C 3.985398 7.570116 9.576354 4.820780 6.047584 21 C 4.698849 8.635686 10.918532 6.137254 7.033889 22 C 6.073530 9.870010 11.737654 7.027420 7.944466 23 C 6.757352 10.156359 11.348657 6.831149 7.990433 24 C 6.293083 9.273975 10.065192 5.680234 7.137426 25 C 4.977056 7.951031 9.106335 4.542171 6.114340 26 C 5.237171 2.370959 3.619282 2.352255 2.969692 27 C 6.417427 3.622727 2.345928 2.645530 3.586037 28 C 7.574525 4.074474 1.341556 4.031443 4.587727 29 C 7.795275 3.615827 2.347506 4.941598 5.063317 30 C 6.859036 2.344670 3.606016 4.790957 4.645043 31 C 5.539319 1.354691 4.061545 3.675827 3.635070 32 H 8.040321 6.892392 6.634545 4.726608 3.121391 33 H 6.752774 3.380684 4.819892 4.219710 2.135455 34 H 4.197049 4.772954 5.746888 0.973076 3.156185 35 H 2.829448 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142778 10.642167 6.093055 6.854629 37 H 4.420109 8.620811 11.417246 6.629223 7.276889 38 H 6.774695 10.722891 12.777705 8.047472 8.791810 39 H 7.120377 9.736883 9.936260 5.870933 7.470568 40 H 4.915590 7.350747 8.112031 3.693107 5.618162 41 H 6.585803 4.512556 2.588095 2.256525 3.704495 42 H 8.827940 4.507056 2.584959 5.983988 6.025377 43 H 7.278147 2.555346 4.507364 5.757014 5.377796 44 H 4.105840 2.295231 6.118576 3.357970 2.080315 45 H 3.526858 3.832190 6.739246 2.715680 2.044150 46 H 4.207851 4.675082 5.556793 2.570018 5.122945 47 H 3.480989 4.404513 6.601882 3.911971 5.939083 48 H 4.616958 3.535665 4.887086 3.293604 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447659 6.414605 0.000000 9 N 9.190180 11.290153 7.630519 0.000000 10 C 1.319282 1.359561 5.732022 9.979184 0.000000 11 C 2.202630 1.318567 5.645625 11.345962 2.086793 12 C 2.430019 3.601009 3.344896 10.006706 3.469656 13 C 3.282662 4.356650 2.974067 10.027441 4.252445 14 C 4.606997 5.853982 2.479454 10.053552 5.703581 15 C 5.700233 6.844388 3.167959 10.355538 6.711068 16 C 4.724343 6.414004 1.300721 8.886790 5.983588 17 C 6.065130 8.057251 2.307928 7.753767 7.382707 18 C 5.265430 7.373970 1.381142 6.861435 6.570159 19 C 8.260946 10.415265 6.489955 1.157538 9.132976 20 C 5.649295 7.878221 2.466404 5.387165 6.875795 21 C 6.560148 8.810357 3.730927 4.830873 7.750904 22 C 7.282465 9.536642 4.876414 3.507834 8.368210 23 C 7.200781 9.415353 5.083659 2.596174 8.190247 24 C 6.378833 8.546131 4.250993 3.510431 7.362588 25 C 5.547816 7.735211 2.869659 4.834082 6.661040 26 C 3.987742 4.264527 4.440455 11.389590 4.582983 27 C 4.332510 4.299988 5.227953 11.612541 4.652972 28 C 5.402567 4.840029 6.576726 12.943877 5.477663 29 C 6.096973 5.319717 7.230972 14.001160 6.166652 30 C 5.857400 5.286996 6.687475 13.824781 6.113160 31 C 4.870273 4.779163 5.350012 12.580557 5.370568 32 H 2.098774 2.151100 6.358167 9.699300 1.080449 33 H 3.230766 2.148938 6.126415 12.281195 3.148186 34 H 3.150499 4.899665 2.014178 8.194377 4.260273 35 H 5.106709 6.113583 3.321533 10.946371 6.145229 36 H 6.940923 8.957839 3.350043 7.703746 8.247788 37 H 6.925703 9.130282 4.066796 5.637160 8.143801 38 H 8.114087 10.352545 5.836258 3.484154 9.172013 39 H 6.637090 8.692220 4.894430 3.489060 7.496905 40 H 5.131427 7.207571 2.519783 5.651058 6.214330 41 H 4.121578 4.356227 4.998771 10.840697 4.443317 42 H 7.034649 6.027885 8.306538 15.012986 6.976939 43 H 6.654317 5.975674 7.432191 14.712746 6.891118 44 H 3.260159 3.978139 4.038420 10.910281 4.128315 45 H 2.507686 4.192817 2.725438 9.139193 3.744964 46 H 5.566467 6.846308 2.972457 9.619736 6.560270 47 H 6.612981 7.848083 3.467486 10.531998 7.687563 48 H 6.029048 6.828491 4.172814 11.314986 6.890309 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431632 2.956351 2.519633 1.506445 2.483365 17 C 7.213132 4.762217 4.813495 3.913986 4.678850 18 C 6.667165 4.353031 4.272872 3.670876 4.347064 19 C 10.385674 8.933496 8.946993 8.926930 9.259640 20 C 7.386332 5.330569 5.292675 4.938318 5.478917 21 C 8.372705 6.360317 6.527317 6.144204 6.769039 22 C 9.256043 7.441134 7.598463 7.344074 7.883146 23 C 9.257043 7.635317 7.636885 7.540431 7.922630 24 C 8.374763 6.804529 6.617277 6.602958 6.862170 25 C 7.393699 5.607242 5.359708 5.239841 5.551405 26 C 3.205042 2.505160 1.524030 2.531367 3.009602 27 C 3.569672 3.563509 2.535950 3.625588 3.681191 28 C 4.204111 4.693593 3.806597 4.771750 4.692900 29 C 4.523416 5.049162 4.346903 5.122645 5.146822 30 C 4.235858 4.365413 3.842879 4.415226 4.688502 31 C 3.582363 3.090258 2.554043 3.111855 3.648933 32 H 3.129744 4.454817 5.178714 6.607732 7.554654 33 H 1.081590 2.861298 3.526456 4.816836 5.837207 34 H 4.286252 2.623741 1.931510 2.535162 3.104360 35 H 4.894161 2.767988 2.165905 1.093312 2.160811 36 H 8.138280 5.720036 5.871753 4.950027 5.679498 37 H 8.608132 6.503336 6.806547 6.303172 7.046144 38 H 10.094314 8.299867 8.557974 8.275947 8.865313 39 H 8.629164 7.271579 6.968788 7.084553 7.205259 40 H 6.840865 5.127851 4.648340 4.614644 4.772327 41 H 3.862412 3.811516 2.736678 3.877046 3.824734 42 H 5.346665 6.093769 5.429759 6.175059 6.117197 43 H 4.899801 5.042317 4.687669 5.084944 5.405497 44 H 2.747930 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982375 4.193079 2.765704 2.163124 1.091755 47 H 6.787217 4.713366 3.502532 2.171119 1.092226 48 H 5.787529 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026195 2.502235 3.721930 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861349 6.237166 5.763762 10.335499 6.785589 27 C 4.890113 7.258678 6.596399 10.621768 7.433173 28 C 6.140460 8.542990 7.946295 11.971170 8.814873 29 C 6.575292 8.973360 8.565770 12.989016 9.583415 30 C 5.852853 8.173779 7.947286 12.763682 9.096319 31 C 4.503860 6.807996 6.584596 11.500507 7.753969 32 H 6.773957 7.998830 7.095085 8.946394 7.191451 33 H 5.693392 7.603799 7.196348 11.290236 8.066535 34 H 2.520436 4.276881 3.260453 7.141401 3.854668 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737759 2.724222 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671212 3.405930 39 H 6.184770 5.878037 4.636286 2.673148 3.405366 40 H 3.773061 4.023580 2.683426 4.600161 2.149240 41 H 4.929688 7.190513 6.351826 9.893572 7.003714 42 H 7.640947 10.040321 9.644301 14.015373 10.657398 43 H 6.484590 8.710030 8.627451 13.633670 9.850295 44 H 3.350852 5.077155 4.945555 9.820700 6.065255 45 H 2.564660 3.917635 3.498752 8.054188 4.423627 46 H 2.756094 4.794452 4.178842 8.560508 5.074248 47 H 2.696592 4.495726 4.397935 9.428073 5.583099 48 H 3.437422 5.712131 5.401739 10.235174 6.524647 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093786 9.061956 7.971362 6.754729 27 C 8.751026 9.672306 9.444916 8.241367 7.146402 28 C 10.132826 11.058623 10.814647 9.593383 8.518183 29 C 10.859756 11.884548 11.769892 10.607424 9.452317 30 C 10.304328 11.425933 11.472125 10.405694 9.165780 31 C 8.940041 10.082322 10.183047 9.164750 7.896089 32 H 7.982291 8.432857 8.146312 7.365731 6.854277 33 H 9.077817 10.047895 10.109700 9.213159 8.150508 34 H 5.174318 6.057493 5.889044 4.773836 3.597135 35 H 6.796316 8.068477 8.396097 7.547152 6.170821 36 H 2.925988 4.245394 5.259718 5.275300 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343128 9.149839 8.788604 7.530016 6.536119 42 H 11.939416 12.954794 12.814472 11.632909 10.497721 43 H 11.007506 12.181119 12.313522 11.296707 10.024917 44 H 7.008682 8.169658 8.492676 7.736778 6.502439 45 H 5.355984 6.449623 6.740535 6.029438 4.845818 46 H 6.431662 7.417017 7.286547 6.129614 4.898093 47 H 6.784152 7.936656 8.077202 7.109236 5.797287 48 H 7.829249 8.930229 8.921023 7.809531 6.527331 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554542 5.485313 6.280358 7.059668 7.113784 33 H 3.026886 3.487305 3.855217 3.856309 3.435123 34 H 3.200808 3.615167 5.001466 5.883198 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287997 8.332394 9.610024 10.006614 9.160414 37 H 8.325713 9.172172 10.535251 11.145493 10.466496 38 H 10.066366 10.689634 12.075830 12.870022 12.364821 39 H 8.212247 8.300857 9.605835 10.714757 10.652795 40 H 5.947426 6.223845 7.576549 8.563060 8.369569 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350328 3.701522 4.811677 5.527909 5.299261 47 H 4.010482 4.736434 5.665496 5.999401 5.443904 48 H 2.669619 3.181068 3.946566 4.291780 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409394 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886840 4.869241 0.000000 35 H 2.792341 7.124760 4.744674 3.536193 0.000000 36 H 7.799157 8.818214 8.532615 5.316183 5.198979 37 H 9.084512 8.445289 9.245004 5.701582 6.801162 38 H 11.008108 9.197417 10.888852 7.080189 8.937882 39 H 9.483497 7.405254 9.496132 5.052339 8.091736 40 H 7.155471 6.468724 7.561454 2.809092 5.629091 41 H 3.371487 5.128931 4.060114 3.180576 4.515075 42 H 3.388359 7.822323 4.617704 6.935595 6.025901 43 H 2.133850 7.911371 3.967270 6.558013 4.529554 44 H 2.788526 5.163079 2.713081 3.618781 2.592109 45 H 4.095022 4.590956 3.806555 2.511055 3.091582 46 H 4.293511 7.293226 6.157313 2.655541 3.062373 47 H 4.447100 8.529560 6.765457 3.931340 2.517695 48 H 3.119443 7.773437 5.643901 3.749570 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309661 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747396 4.295794 4.958643 2.481677 0.000000 41 H 8.267233 8.877227 10.190185 7.484679 5.566173 42 H 11.068925 12.228627 13.944414 11.701688 9.589303 43 H 9.644344 11.083463 13.086453 11.598462 9.273430 44 H 5.964879 7.004233 8.971377 8.267014 6.075214 45 H 4.825019 5.460585 7.270222 6.604242 4.538314 46 H 5.807129 6.867425 8.445339 6.357608 4.010994 47 H 5.388787 6.974142 8.871886 7.525353 5.128729 48 H 6.710644 8.108242 9.922755 8.076024 5.683271 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947208 4.492620 0.000000 45 H 4.550986 7.164390 6.059836 1.779223 0.000000 46 H 3.530339 6.492398 6.135802 4.755697 4.369866 47 H 4.901909 6.921628 6.028563 4.926375 4.844849 48 H 3.519745 5.195813 4.634684 4.446658 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926434149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000007 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2566 462. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3130 1475. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000065 -0.000004204 -0.000002097 2 9 -0.000001162 -0.000001840 -0.000000531 3 9 0.000001921 0.000004356 0.000001554 4 8 0.000000744 0.000001322 0.000000393 5 7 -0.000002929 0.000001189 0.000001307 6 7 -0.000002863 0.000001868 0.000001965 7 7 -0.000004293 0.000003155 0.000002880 8 7 0.000000747 -0.000001492 -0.000000912 9 7 0.000001174 0.000001505 0.000000354 10 6 -0.000003670 0.000003258 0.000002744 11 6 -0.000003309 0.000001869 0.000001903 12 6 -0.000001997 -0.000000441 0.000000385 13 6 -0.000000013 0.000000016 0.000000007 14 6 0.000000890 -0.000001592 -0.000001018 15 6 0.000002866 -0.000001155 -0.000001469 16 6 0.000000496 -0.000002132 -0.000001328 17 6 0.000000113 -0.000003815 -0.000001928 18 6 0.000000431 -0.000002278 -0.000001089 19 6 0.000001322 0.000000763 0.000000354 20 6 0.000000607 -0.000001432 -0.000000924 21 6 -0.000000134 -0.000002182 -0.000001198 22 6 -0.000000163 -0.000001353 -0.000000696 23 6 0.000000817 0.000000136 -0.000000328 24 6 0.000001601 0.000000888 -0.000000252 25 6 0.000001316 0.000000175 -0.000000340 26 6 0.000000206 0.000000626 0.000000267 27 6 0.000001057 0.000002242 0.000000766 28 6 0.000001221 0.000002798 0.000000990 29 6 0.000000593 0.000001863 0.000000740 30 6 -0.000000217 0.000000267 0.000000198 31 6 -0.000000426 -0.000000248 -0.000000009 32 1 -0.000004034 0.000004174 0.000003339 33 1 -0.000003451 0.000001288 0.000001799 34 1 0.000000678 0.000000825 0.000000229 35 1 0.000000317 -0.000002436 -0.000001313 36 1 -0.000000263 -0.000004820 -0.000002319 37 1 -0.000000856 -0.000003403 -0.000001398 38 1 -0.000000536 -0.000002064 -0.000000794 39 1 0.000002339 0.000002057 0.000000332 40 1 0.000002032 0.000000709 -0.000000266 41 1 0.000001514 0.000003031 0.000001027 42 1 0.000000732 0.000002353 0.000000939 43 1 -0.000000713 -0.000000532 -0.000000034 44 1 -0.000002608 -0.000001241 0.000000174 45 1 -0.000002147 -0.000000877 0.000000290 46 1 0.000003412 -0.000000196 -0.000001166 47 1 0.000003470 -0.000002252 -0.000002191 48 1 0.000003101 -0.000000753 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004820 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000568 RMS 0.000000103 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 86 DE= -1.82D-12 DEPred=-2.31D-11 R= 7.89D-02 Trust test= 7.89D-02 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00277 0.00377 0.00515 0.00696 Eigenvalues --- 0.01009 0.01038 0.01300 0.01386 0.01649 Eigenvalues --- 0.01681 0.01821 0.01935 0.02100 0.02106 Eigenvalues --- 0.02153 0.02162 0.02192 0.02200 0.02202 Eigenvalues --- 0.02210 0.02221 0.02226 0.02231 0.02241 Eigenvalues --- 0.02261 0.02266 0.02282 0.02291 0.02454 Eigenvalues --- 0.02487 0.02702 0.03112 0.03586 0.04597 Eigenvalues --- 0.04940 0.05107 0.05378 0.05567 0.05671 Eigenvalues --- 0.05803 0.05952 0.06548 0.06839 0.07104 Eigenvalues --- 0.08120 0.08272 0.08460 0.09504 0.12684 Eigenvalues --- 0.14894 0.15465 0.15903 0.15928 0.15993 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16012 0.16056 0.16154 0.16878 0.17380 Eigenvalues --- 0.18877 0.19659 0.21698 0.22030 0.22089 Eigenvalues --- 0.22846 0.22950 0.23474 0.23772 0.24103 Eigenvalues --- 0.24635 0.24814 0.24920 0.24953 0.24986 Eigenvalues --- 0.25241 0.25688 0.25964 0.26871 0.28005 Eigenvalues --- 0.28685 0.29251 0.29605 0.30715 0.32040 Eigenvalues --- 0.32990 0.33276 0.34037 0.34516 0.34588 Eigenvalues --- 0.34680 0.34736 0.34992 0.35373 0.35490 Eigenvalues --- 0.35510 0.35543 0.35574 0.35607 0.35665 Eigenvalues --- 0.35746 0.35906 0.36223 0.36259 0.37448 Eigenvalues --- 0.38517 0.39369 0.40435 0.42526 0.42910 Eigenvalues --- 0.43212 0.43641 0.45810 0.46047 0.46606 Eigenvalues --- 0.46916 0.47092 0.47372 0.47574 0.47869 Eigenvalues --- 0.48095 0.49114 0.50009 0.50942 0.52451 Eigenvalues --- 0.53375 0.54096 0.54879 0.57013 0.59952 Eigenvalues --- 0.64649 0.67745 1.29589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.08828771D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72416534D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94849 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 -0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00001 -0.00001 1.92823 A29 1.88714 -0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 0.00000 0.00000 1.98748 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00001 -0.00001 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A59 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 -0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 -0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 -0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 -0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 -0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12152 0.00000 0.00000 0.00002 0.00002 3.12154 D3 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18402 -0.00000 0.00000 0.00002 0.00002 1.18405 D6 -0.93946 0.00000 0.00000 0.00002 0.00002 -0.93944 D7 -3.03589 -0.00000 0.00000 0.00002 0.00002 -3.03586 D8 0.00764 0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 0.00000 0.00000 0.00001 0.00001 3.08048 D10 -0.00954 -0.00000 0.00000 0.00000 0.00000 -0.00954 D11 3.13805 0.00000 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3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-7.120667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.935263 6.652534 2 9 0 -2.032131 10.792548 2.892822 3 9 0 2.331550 9.568329 -0.072456 4 8 0 1.107699 8.410904 4.417659 5 7 0 1.139573 11.153885 5.063899 6 7 0 2.169577 10.877957 5.888355 7 7 0 2.735931 12.511916 4.433112 8 7 0 -0.479086 7.355665 6.488454 9 7 0 3.707021 4.240074 12.055716 10 6 0 3.099798 11.716788 5.474161 11 6 0 1.497507 12.123507 4.200604 12 6 0 -0.086631 10.387389 5.130821 13 6 0 -0.046789 9.169962 4.171860 14 6 0 -1.327743 8.298828 4.358220 15 6 0 -1.293908 7.069406 3.440528 16 6 0 -1.458082 7.853055 5.791284 17 6 0 -2.195104 7.250888 8.028206 18 6 0 -0.874507 7.014125 7.766947 19 6 0 2.935967 4.712573 11.333140 20 6 0 0.108777 6.431310 8.698235 21 6 0 -0.140752 6.387470 10.075646 22 6 0 0.780832 5.822385 10.942785 23 6 0 1.975704 5.298398 10.436268 24 6 0 2.241111 5.346024 9.063876 25 6 0 1.310369 5.910173 8.204069 26 6 0 0.049452 9.668485 2.734892 27 6 0 1.164467 9.370407 1.952915 28 6 0 1.249253 9.868032 0.661426 29 6 0 0.262432 10.663474 0.101312 30 6 0 -0.854620 10.967638 0.872849 31 6 0 -0.938853 10.468352 2.161503 32 1 0 4.072575 11.761446 5.942221 33 1 0 0.829832 12.506573 3.440797 34 1 0 1.008750 8.009122 5.298373 35 1 0 -2.196721 8.914534 4.111004 36 1 0 -2.751895 7.043280 8.929671 37 1 0 -1.053369 6.814349 10.477942 38 1 0 0.587650 5.791420 12.009063 39 1 0 3.170194 4.940032 8.680006 40 1 0 1.505380 5.945490 7.138521 41 1 0 1.961451 8.760600 2.358355 42 1 0 0.373064 11.032132 -0.911281 43 1 0 -1.659555 11.585366 0.492317 44 1 0 -0.930295 11.037337 4.891352 45 1 0 -0.179721 10.045056 6.163222 46 1 0 -0.400987 6.477143 3.649918 47 1 0 -2.177264 6.448361 3.604672 48 1 0 -1.274131 7.375552 2.392162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813137 0.000000 3 F 8.713556 5.416022 0.000000 4 O 4.668252 4.225623 4.795683 0.000000 5 N 5.451192 3.860551 5.506082 2.818260 0.000000 6 N 5.965579 5.160898 6.105131 3.062169 1.347877 7 N 7.638778 5.297465 5.397071 4.412446 2.188721 8 N 2.556042 5.210824 7.472689 2.814180 4.367595 9 N 9.345574 12.642445 13.318211 9.082522 10.162582 10 C 7.242074 5.818438 5.997586 4.001690 2.080302 11 C 6.591712 3.992504 5.048129 3.739316 1.346686 12 C 4.074653 2.992953 5.795908 2.416923 1.447609 13 C 4.022846 2.865364 4.881538 1.403363 2.477729 14 C 2.840873 2.976944 5.884977 2.438745 3.838878 15 C 3.721963 3.834937 5.632904 2.919267 5.023956 16 C 1.735998 4.167881 7.189361 2.963321 4.262908 17 C 1.717763 6.240359 9.564614 5.028935 5.927948 18 C 2.540231 6.274845 8.846411 4.134956 5.338595 19 C 8.191043 11.527665 12.410935 8.052583 9.166292 20 C 3.985398 7.570120 9.576358 4.820785 6.047616 21 C 4.698850 8.635682 10.918522 6.137242 7.033886 22 C 6.073531 9.870015 11.737647 7.027414 7.944488 23 C 6.757352 10.156378 11.348665 6.831162 7.990506 24 C 6.293082 9.274003 10.065217 5.680267 7.137538 25 C 4.977055 7.951053 9.106359 4.542205 6.114438 26 C 5.237142 2.370959 3.619282 2.352255 2.969689 27 C 6.417410 3.622727 2.345928 2.645531 3.586034 28 C 7.574508 4.074474 1.341555 4.031445 4.587725 29 C 7.795250 3.615827 2.347506 4.941599 5.063314 30 C 6.859001 2.344670 3.606016 4.790957 4.645040 31 C 5.539279 1.354691 4.061545 3.675827 3.635067 32 H 8.040237 6.892389 6.634551 4.726617 3.121390 33 H 6.752682 3.380679 4.819894 4.219713 2.135454 34 H 4.197031 4.772955 5.746888 0.973076 3.156205 35 H 2.829441 2.244548 6.199518 3.356616 4.129596 36 H 2.454711 7.142732 10.642160 6.093038 6.854545 37 H 4.420112 8.620794 11.417222 6.629195 7.276842 38 H 6.774697 10.722891 12.777689 8.047457 8.791812 39 H 7.120376 9.736921 9.936299 5.870983 7.470718 40 H 4.915586 7.350777 8.112072 3.693170 5.618297 41 H 6.585795 4.512556 2.588096 2.256527 3.704493 42 H 8.827916 4.507057 2.584959 5.983989 6.025374 43 H 7.278107 2.555346 4.507364 5.757015 5.377793 44 H 4.105735 2.295231 6.118578 3.357969 2.080315 45 H 3.526760 3.832190 6.739245 2.715675 2.044150 46 H 4.207899 4.675098 5.556820 2.570018 5.122947 47 H 3.481082 4.404515 6.601884 3.911970 5.939083 48 H 4.617010 3.535687 4.887079 3.293585 5.219190 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447704 6.414646 0.000000 9 N 9.190297 11.290281 7.630518 0.000000 10 C 1.319282 1.359562 5.732067 9.979320 0.000000 11 C 2.202630 1.318566 5.645662 11.346067 2.086793 12 C 2.430018 3.601010 3.344927 10.006769 3.469656 13 C 3.282664 4.356655 2.974081 10.027465 4.252449 14 C 4.607002 5.853987 2.479450 10.053545 5.703586 15 C 5.700232 6.844395 3.167922 10.355475 6.711071 16 C 4.724338 6.413997 1.300722 8.886789 5.983583 17 C 6.065066 8.057184 2.307928 7.753768 7.382641 18 C 5.265430 7.373969 1.381142 6.861435 6.570161 19 C 8.261053 10.415380 6.489954 1.157538 9.133100 20 C 5.649336 7.878260 2.466404 5.387165 6.875838 21 C 6.560145 8.810354 3.730928 4.830874 7.750901 22 C 7.282491 9.536670 4.876414 3.507834 8.368240 23 C 7.200873 9.415448 5.083658 2.596174 8.190350 24 C 6.378976 8.546275 4.250991 3.510431 7.362746 25 C 5.547941 7.735331 2.869657 4.834082 6.661174 26 C 3.987742 4.264531 4.440464 11.389610 4.582985 27 C 4.332510 4.299995 5.227960 11.612557 4.652976 28 C 5.402567 4.840036 6.576731 12.943893 5.477666 29 C 6.096972 5.319721 7.230977 14.001179 6.166654 30 C 5.857398 5.286997 6.687481 13.824804 6.113160 31 C 4.870270 4.779163 5.350019 12.580581 5.370567 32 H 2.098774 2.151100 6.358214 9.699457 1.080449 33 H 3.230766 2.148938 6.126445 12.281288 3.148186 34 H 3.150526 4.899693 2.014188 8.194392 4.260302 35 H 5.106717 6.113589 3.321537 10.946377 6.145237 36 H 6.940838 8.957748 3.350043 7.703747 8.247699 37 H 6.925648 9.130226 4.066797 5.637160 8.143742 38 H 8.114088 10.352546 5.836259 3.484154 9.172013 39 H 6.637282 8.692418 4.894428 3.489060 7.497122 40 H 5.131599 7.207735 2.519779 5.651059 6.214512 41 H 4.121579 4.356238 4.998778 10.840709 4.443324 42 H 7.034648 6.027888 8.306542 15.013004 6.976940 43 H 6.654315 5.975673 7.432196 14.712771 6.891116 44 H 3.260157 3.978138 4.038445 10.910344 4.128313 45 H 2.507684 4.192816 2.725476 9.139259 3.744962 46 H 5.566468 6.846323 2.972404 9.619649 6.560277 47 H 6.612984 7.848089 3.467450 10.531926 7.687567 48 H 6.029040 6.828492 4.172781 11.314917 6.890304 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333033 1.550266 0.000000 14 C 4.757631 2.549384 1.560272 0.000000 15 C 5.823543 3.914539 2.549997 1.534530 0.000000 16 C 5.431623 2.956338 2.519628 1.506444 2.483367 17 C 7.213067 4.762156 4.813471 3.913986 4.678876 18 C 6.667162 4.353024 4.272868 3.670873 4.347052 19 C 10.385769 8.933554 8.947015 8.926923 9.259581 20 C 7.386364 5.330590 5.292682 4.938314 5.478885 21 C 8.372702 6.360312 6.527310 6.144200 6.769018 22 C 9.256067 7.441147 7.598464 7.344069 7.883113 23 C 9.257121 7.635366 7.636903 7.540425 7.922576 24 C 8.374881 6.804606 6.617310 6.602951 6.862102 25 C 7.393800 5.607310 5.359740 5.239834 5.551343 26 C 3.205044 2.505159 1.524030 2.531368 3.009609 27 C 3.569675 3.563508 2.535950 3.625589 3.681197 28 C 4.204114 4.693593 3.806596 4.771750 4.692908 29 C 4.523417 5.049161 4.346902 5.122643 5.146832 30 C 4.235858 4.365413 3.842878 4.415225 4.688514 31 C 3.582362 3.090257 2.554042 3.111854 3.648945 32 H 3.129743 4.454817 5.178718 6.607739 7.554657 33 H 1.081590 2.861298 3.526456 4.816836 5.837212 34 H 4.286274 2.623755 1.931513 2.535156 3.104333 35 H 4.894166 2.767997 2.165907 1.093312 2.160811 36 H 8.138194 5.719961 5.871723 4.950027 5.679533 37 H 8.608083 6.503299 6.806525 6.303170 7.046141 38 H 10.094316 8.299867 8.557967 8.275942 8.865287 39 H 8.629325 7.271679 6.968835 7.084545 7.205177 40 H 6.841003 5.127946 4.648389 4.614636 4.772248 41 H 3.862417 3.811516 2.736678 3.877047 3.824735 42 H 5.346666 6.093768 5.429758 6.175057 6.117207 43 H 4.899799 5.042317 4.687668 5.084942 5.405510 44 H 2.747930 1.091580 2.187543 2.818089 4.240469 45 H 3.314351 1.091654 2.179216 2.761394 4.184372 46 H 5.982388 4.193080 2.765710 2.163124 1.091754 47 H 6.787220 4.713366 3.502533 2.171117 1.092226 48 H 5.787531 4.240468 2.809555 2.172717 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430972 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738376 6.610108 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715831 3.026197 2.502236 3.721931 1.400517 22 C 5.972799 4.403589 3.774432 2.455334 2.420837 23 C 6.316093 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154593 3.757231 2.486658 3.723963 1.399860 26 C 3.861344 6.237145 5.763759 10.335517 6.785594 27 C 4.890113 7.258667 6.596398 10.621783 7.433177 28 C 6.140459 8.542978 7.946293 11.971184 8.814876 29 C 6.575287 8.973342 8.565766 12.989033 9.583418 30 C 5.852845 8.173754 7.947280 12.763702 9.096322 31 C 4.503852 6.807968 6.584590 11.500528 7.753973 32 H 6.773955 7.998766 7.095089 8.946535 7.191498 33 H 5.693379 7.603734 7.196342 11.290320 8.066560 34 H 2.520432 4.276866 3.260450 7.141416 3.854673 35 H 2.120298 4.255842 4.327323 9.806131 5.703018 36 H 3.489865 1.079702 2.208475 6.600048 2.934538 37 H 4.817413 2.737761 2.724223 4.589512 2.159782 38 H 6.862663 5.071587 4.650640 2.671212 3.405930 39 H 6.184768 5.878037 4.636286 2.673148 3.405366 40 H 3.773057 4.023578 2.683423 4.600162 2.149239 41 H 4.929690 7.190507 6.351827 9.893583 7.003719 42 H 7.640942 10.040304 9.644296 14.015389 10.657401 43 H 6.484581 8.710001 8.627444 13.633692 9.850299 44 H 3.350834 5.077085 4.945543 9.820757 6.065272 45 H 2.564647 3.917564 3.498744 8.054250 4.423651 46 H 2.756090 4.794470 4.178816 8.560425 5.074196 47 H 2.696601 4.495777 4.397931 9.428007 5.583069 48 H 3.437423 5.712155 5.401726 10.235109 6.524614 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042880 9.093785 9.061970 7.971391 6.754756 27 C 8.751016 9.672301 9.444927 8.241395 7.146429 28 C 10.132816 11.058618 10.814658 9.593409 8.518207 29 C 10.859747 11.884545 11.769904 10.607449 9.452339 30 C 10.304321 11.425933 11.472140 10.405720 9.165802 31 C 8.940034 10.082323 10.183064 9.164778 7.896113 32 H 7.982289 8.432891 8.146429 7.365909 6.854424 33 H 9.077813 10.047915 10.109769 9.213261 8.150593 34 H 5.174307 6.057488 5.889057 4.773868 3.597170 35 H 6.796324 8.068484 8.396102 7.547155 6.170822 36 H 2.925990 4.245395 5.259719 5.275301 4.279302 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393386 2.146543 1.083821 41 H 8.343116 9.149831 8.788613 7.530043 6.536147 42 H 11.939407 12.954791 12.814484 11.632934 10.497743 43 H 11.007501 12.181122 12.313539 11.296734 10.024938 44 H 7.008677 8.169671 8.492723 7.736848 6.502499 45 H 5.355980 6.449639 6.740589 6.029521 4.845894 46 H 6.431621 7.416962 7.286470 6.129523 4.898009 47 H 6.784143 7.936629 8.077144 7.109155 5.797214 48 H 7.829226 8.930193 8.920966 7.809460 6.527269 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554545 5.485319 6.280363 7.059670 7.113784 33 H 3.026886 3.487307 3.855219 3.856308 3.435121 34 H 3.200809 3.615168 5.001466 5.883197 5.640056 35 H 2.739967 4.020293 4.968248 5.018352 4.062280 36 H 7.287972 8.332379 9.610009 10.006592 9.160383 37 H 8.325691 9.172149 10.535228 11.145472 10.466476 38 H 10.066357 10.689621 12.075817 12.870012 12.364815 39 H 8.212289 8.300899 9.605874 10.714796 10.652834 40 H 5.947468 6.223889 7.576589 8.563096 8.369602 41 H 2.149832 1.082326 2.147836 3.406147 3.874017 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167211 1.083657 44 H 2.735686 3.975059 4.899997 4.950439 4.019820 45 H 3.456555 4.470870 5.687096 6.109393 5.412457 46 H 3.350348 3.701546 4.811705 5.527937 5.299287 47 H 4.010484 4.736436 5.665498 5.999402 5.443906 48 H 2.669621 3.181061 3.946564 4.291788 3.922676 31 32 33 34 35 31 C 0.000000 32 H 6.409393 0.000000 33 H 2.986500 4.162658 0.000000 34 H 4.436318 4.886870 4.869257 0.000000 35 H 2.792335 7.124769 4.744675 3.536193 0.000000 36 H 7.799123 8.818125 8.532530 5.316166 5.198976 37 H 9.084492 8.445225 9.244959 5.701557 6.801171 38 H 11.008103 9.197417 10.888853 7.080176 8.937891 39 H 9.483536 7.405501 9.496271 5.052385 8.091738 40 H 7.155506 6.468923 7.561570 2.809157 5.629088 41 H 3.371487 5.128939 4.060117 3.180576 4.515071 42 H 3.388359 7.822325 4.617704 6.935595 6.025891 43 H 2.133850 7.911370 3.967266 6.558014 4.529546 44 H 2.788528 5.163077 2.713081 3.618791 2.592117 45 H 4.095022 4.590953 3.806555 2.511067 3.091596 46 H 4.293533 7.293234 6.157326 2.655507 3.062374 47 H 4.447103 8.529565 6.765457 3.931320 2.517689 48 H 3.119459 7.773432 5.643905 3.749535 2.484765 36 37 38 39 40 36 H 0.000000 37 H 2.309664 0.000000 38 H 4.711940 2.466507 0.000000 39 H 6.289446 4.958238 4.298490 0.000000 40 H 4.747394 4.295793 4.958643 2.481678 0.000000 41 H 8.267225 8.877202 10.190168 7.484723 5.566223 42 H 11.068904 12.228605 13.944403 11.701726 9.589336 43 H 9.644308 11.083446 13.086450 11.598500 9.273459 44 H 5.964792 7.004196 8.971378 8.267106 6.075294 45 H 4.824933 5.460544 7.270223 6.604348 4.538416 46 H 5.807157 6.867403 8.445290 6.357502 4.010891 47 H 5.388853 6.974161 8.871872 7.525249 5.128629 48 H 6.710679 8.108238 9.922726 8.075937 5.683193 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467863 5.947211 4.492623 0.000000 45 H 4.550984 7.164389 6.059837 1.779224 0.000000 46 H 3.530358 6.492427 6.135827 4.755701 4.369858 47 H 4.901910 6.921630 6.028565 4.926376 4.844850 48 H 3.519729 5.195821 4.634706 4.446666 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367034 0.0722901 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924324710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000063 0.000031 -0.000028 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2942 2766. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000108 -0.000004298 -0.000002083 2 9 -0.000001159 -0.000001751 -0.000000572 3 9 0.000002093 0.000004308 0.000001444 4 8 0.000000863 0.000001169 0.000000285 5 7 -0.000003269 0.000001633 0.000001407 6 7 -0.000002660 0.000001882 0.000001872 7 7 -0.000003835 0.000002843 0.000002864 8 7 0.000000668 -0.000001096 -0.000000846 9 7 0.000001156 0.000001584 0.000000330 10 6 -0.000003538 0.000003546 0.000002907 11 6 -0.000003946 0.000001341 0.000001964 12 6 -0.000001884 -0.000000553 0.000000318 13 6 -0.000000495 -0.000000001 0.000000024 14 6 0.000001379 -0.000001221 -0.000000961 15 6 0.000002629 -0.000001167 -0.000001434 16 6 0.000000679 -0.000002544 -0.000001291 17 6 0.000000026 -0.000004083 -0.000001859 18 6 0.000000385 -0.000002218 -0.000001127 19 6 0.000001066 0.000000836 0.000000097 20 6 0.000000588 -0.000001419 -0.000000922 21 6 -0.000000121 -0.000002264 -0.000001124 22 6 0.000000088 -0.000001518 -0.000000811 23 6 0.000000899 0.000000118 -0.000000181 24 6 0.000001541 0.000000966 0.000000010 25 6 0.000001403 0.000000156 -0.000000340 26 6 0.000000378 0.000000559 0.000000119 27 6 0.000001080 0.000002143 0.000000867 28 6 0.000000832 0.000002912 0.000001079 29 6 0.000000856 0.000001834 0.000000598 30 6 -0.000000250 0.000000246 0.000000359 31 6 -0.000000480 -0.000000240 -0.000000150 32 1 -0.000003989 0.000004164 0.000003359 33 1 -0.000003422 0.000001426 0.000001750 34 1 0.000000559 0.000000884 0.000000213 35 1 0.000000398 -0.000002325 -0.000001314 36 1 -0.000000313 -0.000004829 -0.000002293 37 1 -0.000000920 -0.000003431 -0.000001406 38 1 -0.000000584 -0.000002089 -0.000000863 39 1 0.000002317 0.000002147 0.000000331 40 1 0.000002076 0.000000757 -0.000000293 41 1 0.000001476 0.000003059 0.000000988 42 1 0.000000708 0.000002363 0.000000962 43 1 -0.000000730 -0.000000512 -0.000000031 44 1 -0.000002619 -0.000001237 0.000000189 45 1 -0.000002125 -0.000000828 0.000000278 46 1 0.000003497 -0.000000175 -0.000001147 47 1 0.000003492 -0.000002283 -0.000002198 48 1 0.000003099 -0.000000793 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004829 RMS 0.000001842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000090 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 87 DE= 2.00D-11 DEPred=-7.12D-11 R=-2.81D-01 Trust test=-2.81D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00285 0.00303 0.00392 0.00687 Eigenvalues --- 0.01003 0.01081 0.01298 0.01348 0.01643 Eigenvalues --- 0.01684 0.01819 0.01934 0.02099 0.02102 Eigenvalues --- 0.02152 0.02161 0.02191 0.02200 0.02203 Eigenvalues --- 0.02209 0.02220 0.02227 0.02231 0.02240 Eigenvalues --- 0.02257 0.02267 0.02280 0.02291 0.02455 Eigenvalues --- 0.02487 0.02700 0.03074 0.03596 0.04565 Eigenvalues --- 0.04947 0.05063 0.05420 0.05570 0.05674 Eigenvalues --- 0.05792 0.05943 0.06545 0.06906 0.07212 Eigenvalues --- 0.08235 0.08269 0.08511 0.09597 0.12753 Eigenvalues --- 0.15032 0.15463 0.15927 0.15956 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16026 0.16054 0.16167 0.16918 0.17412 Eigenvalues --- 0.18887 0.20027 0.21769 0.21985 0.22044 Eigenvalues --- 0.22775 0.22970 0.23458 0.23771 0.24185 Eigenvalues --- 0.24636 0.24833 0.24916 0.24975 0.24983 Eigenvalues --- 0.25217 0.25798 0.26009 0.26998 0.27877 Eigenvalues --- 0.29145 0.29316 0.29770 0.30792 0.31896 Eigenvalues --- 0.33184 0.33432 0.33887 0.34519 0.34591 Eigenvalues --- 0.34686 0.34730 0.34999 0.35387 0.35491 Eigenvalues --- 0.35517 0.35545 0.35582 0.35604 0.35698 Eigenvalues --- 0.35755 0.35908 0.36206 0.36280 0.37567 Eigenvalues --- 0.38589 0.39377 0.40412 0.42521 0.42820 Eigenvalues --- 0.43233 0.43759 0.45810 0.45998 0.46658 Eigenvalues --- 0.46926 0.47143 0.47433 0.47651 0.47956 Eigenvalues --- 0.48095 0.49413 0.50056 0.51086 0.52601 Eigenvalues --- 0.53330 0.54107 0.54800 0.57086 0.60021 Eigenvalues --- 0.64656 0.67910 1.29635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.01467784D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65080 0.34920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 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2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 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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 0.000019 0.000004 NO Predicted change in Energy=-2.477983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963146 7.935224 6.652525 2 9 0 -2.032126 10.792560 2.892825 3 9 0 2.331546 9.568320 -0.072456 4 8 0 1.107693 8.410896 4.417657 5 7 0 1.139582 11.153879 5.063902 6 7 0 2.169588 10.877943 5.888352 7 7 0 2.735947 12.511898 4.433107 8 7 0 -0.479087 7.355675 6.488458 9 7 0 3.707033 4.240108 12.055724 10 6 0 3.099813 11.716768 5.474154 11 6 0 1.497518 12.123498 4.200604 12 6 0 -0.086625 10.387388 5.130824 13 6 0 -0.046791 9.169961 4.171861 14 6 0 -1.327749 8.298836 4.358224 15 6 0 -1.293928 7.069419 3.440524 16 6 0 -1.458087 7.853052 5.791285 17 6 0 -2.195115 7.250850 8.028195 18 6 0 -0.874512 7.014115 7.766945 19 6 0 2.935975 4.712599 11.333147 20 6 0 0.108776 6.431310 8.698235 21 6 0 -0.140761 6.387457 10.075644 22 6 0 0.780827 5.822381 10.942785 23 6 0 1.975709 5.298416 10.436272 24 6 0 2.241124 5.346055 9.063882 25 6 0 1.310380 5.910195 8.204073 26 6 0 0.049450 9.668486 2.734893 27 6 0 1.164464 9.370403 1.952915 28 6 0 1.249251 9.868029 0.661427 29 6 0 0.262435 10.663477 0.101314 30 6 0 -0.854616 10.967646 0.872852 31 6 0 -0.938850 10.468358 2.161506 32 1 0 4.072592 11.761419 5.942210 33 1 0 0.829843 12.506571 3.440801 34 1 0 1.008745 8.009120 5.298373 35 1 0 -2.196723 8.914550 4.111015 36 1 0 -2.751910 7.043224 8.929654 37 1 0 -1.053387 6.814320 10.477937 38 1 0 0.587638 5.791406 12.009062 39 1 0 3.170216 4.940079 8.680016 40 1 0 1.505397 5.945521 7.138527 41 1 0 1.961445 8.760591 2.358354 42 1 0 0.373068 11.032135 -0.911278 43 1 0 -1.659548 11.585379 0.492322 44 1 0 -0.930287 11.037340 4.891356 45 1 0 -0.179716 10.045054 6.163224 46 1 0 -0.401007 6.477152 3.649902 47 1 0 -2.177284 6.448375 3.604674 48 1 0 -1.274160 7.375570 2.392159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813160 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668258 4.225625 4.795681 0.000000 5 N 5.451224 3.860551 5.506083 2.818263 0.000000 6 N 5.965611 5.160899 6.105127 3.062170 1.347877 7 N 7.638810 5.297463 5.397063 4.412444 2.188721 8 N 2.556041 5.210824 7.472687 2.814175 4.367586 9 N 9.345573 12.642440 13.318204 9.082517 10.162560 10 C 7.242106 5.818438 5.997579 4.001689 2.080302 11 C 6.591743 3.992502 5.048127 3.739317 1.346685 12 C 4.074684 2.992955 5.795908 2.416925 1.447609 13 C 4.022859 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976945 5.884977 2.438744 3.838877 15 C 3.721943 3.834930 5.632903 2.919270 5.023957 16 C 1.735998 4.167889 7.189361 2.963321 4.262913 17 C 1.717763 6.240377 9.564616 5.028940 5.927974 18 C 2.540230 6.274852 8.846411 4.134957 5.338601 19 C 8.191042 11.527662 12.410928 8.052578 9.166273 20 C 3.985398 7.570122 9.576354 4.820783 6.047611 21 C 4.698850 8.635687 10.918522 6.137244 7.033891 22 C 6.073531 9.870018 11.737646 7.027415 7.944486 23 C 6.757352 10.156376 11.348660 6.831158 7.990490 24 C 6.293081 9.273998 10.065206 5.680258 7.137511 25 C 4.977054 7.951050 9.106349 4.542195 6.114415 26 C 5.237153 2.370959 3.619282 2.352255 2.969691 27 C 6.417417 3.622727 2.345928 2.645530 3.586035 28 C 7.574515 4.074474 1.341556 4.031444 4.587725 29 C 7.795261 3.615827 2.347506 4.941598 5.063315 30 C 6.859016 2.344670 3.606016 4.790957 4.645041 31 C 5.539295 1.354691 4.061545 3.675827 3.635068 32 H 8.040269 6.892389 6.634541 4.726615 3.121391 33 H 6.752714 3.380677 4.819897 4.219715 2.135455 34 H 4.197035 4.772955 5.746887 0.973076 3.156201 35 H 2.829444 2.244550 6.199522 3.356615 4.129591 36 H 2.454711 7.142753 10.642162 6.093044 6.854578 37 H 4.420111 8.620803 11.417227 6.629202 7.276858 38 H 6.774697 10.722895 12.777690 8.047460 8.791815 39 H 7.120375 9.736913 9.936284 5.870969 7.470681 40 H 4.915587 7.350771 8.112057 3.693152 5.618263 41 H 6.585798 4.512556 2.588095 2.256525 3.704494 42 H 8.827927 4.507056 2.584959 5.983988 6.025374 43 H 7.278124 2.555346 4.507364 5.757014 5.377793 44 H 4.105771 2.295233 6.118579 3.357970 2.080315 45 H 3.526795 3.832193 6.739245 2.715677 2.044150 46 H 4.207883 4.675089 5.556807 2.570017 5.122947 47 H 3.481048 4.404514 6.601885 3.911970 5.939084 48 H 4.616990 3.535676 4.887085 3.293595 5.219193 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447694 6.414636 0.000000 9 N 9.190270 11.290253 7.630518 0.000000 10 C 1.319282 1.359562 5.732057 9.979290 0.000000 11 C 2.202630 1.318566 5.645652 11.346043 2.086793 12 C 2.430019 3.601009 3.344918 10.006754 3.469656 13 C 3.282663 4.356652 2.974077 10.027459 4.252447 14 C 4.607000 5.853984 2.479452 10.053547 5.703584 15 C 5.700233 6.844391 3.167935 10.355495 6.711070 16 C 4.724342 6.414001 1.300721 8.886790 5.983588 17 C 6.065094 8.057211 2.307928 7.753767 7.382670 18 C 5.265437 7.373975 1.381142 6.861435 6.570167 19 C 8.261029 10.415355 6.489954 1.157538 9.133073 20 C 5.649330 7.878254 2.466404 5.387165 6.875832 21 C 6.560152 8.810360 3.730927 4.830874 7.750909 22 C 7.282490 9.536668 4.876413 3.507835 8.368239 23 C 7.200854 9.415428 5.083658 2.596174 8.190328 24 C 6.378941 8.546241 4.250992 3.510431 7.362709 25 C 5.547912 7.735303 2.869658 4.834082 6.661143 26 C 3.987740 4.264527 4.440462 11.389604 4.582982 27 C 4.332507 4.299989 5.227958 11.612551 4.652971 28 C 5.402563 4.840029 6.576729 12.943886 5.477660 29 C 6.096969 5.319714 7.230976 14.001173 6.166648 30 C 5.857397 5.286991 6.687480 13.824798 6.113155 31 C 4.870270 4.779159 5.350018 12.580576 5.370565 32 H 2.098774 2.151100 6.358203 9.699423 1.080449 33 H 3.230766 2.148938 6.126438 12.281267 3.148186 34 H 3.150520 4.899686 2.014184 8.194388 4.260296 35 H 5.106713 6.113583 3.321536 10.946376 6.145231 36 H 6.940874 8.957784 3.350043 7.703746 8.247736 37 H 6.925669 9.130247 4.066796 5.637160 8.143765 38 H 8.114094 10.352552 5.836258 3.484154 9.172021 39 H 6.637233 8.692368 4.894429 3.489060 7.497068 40 H 5.131556 7.207694 2.519781 5.651059 6.214466 41 H 4.121575 4.356232 4.998774 10.840703 4.443318 42 H 7.034645 6.027881 8.306541 15.012997 6.976934 43 H 6.654313 5.975667 7.432196 14.712765 6.891112 44 H 3.260159 3.978138 4.038437 10.910328 4.128314 45 H 2.507686 4.192817 2.725466 9.139243 3.744964 46 H 5.566468 6.846316 2.972423 9.619678 6.560275 47 H 6.612984 7.848086 3.467460 10.531946 7.687566 48 H 6.029045 6.828491 4.172793 11.314941 6.890307 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333031 1.550266 0.000000 14 C 4.757628 2.549382 1.560270 0.000000 15 C 5.823539 3.914539 2.549997 1.534530 0.000000 16 C 5.431627 2.956344 2.519630 1.506444 2.483366 17 C 7.213092 4.762180 4.813481 3.913986 4.678866 18 C 6.667167 4.353030 4.272870 3.670874 4.347056 19 C 10.385747 8.933540 8.947010 8.926925 9.259600 20 C 7.386359 5.330586 5.292681 4.938315 5.478895 21 C 8.372707 6.360316 6.527313 6.144201 6.769024 22 C 9.256064 7.441146 7.598464 7.344071 7.883124 23 C 9.257104 7.635355 7.636899 7.540427 7.922593 24 C 8.374853 6.804586 6.617302 6.602954 6.862124 25 C 7.393776 5.607293 5.359731 5.239837 5.551362 26 C 3.205042 2.505160 1.524030 2.531368 3.009606 27 C 3.569674 3.563509 2.535950 3.625589 3.681195 28 C 4.204112 4.693593 3.806596 4.771751 4.692905 29 C 4.523414 5.049162 4.346903 5.122645 5.146828 30 C 4.235855 4.365414 3.842878 4.415226 4.688508 31 C 3.582360 3.090258 2.554043 3.111854 3.648939 32 H 3.129744 4.454817 5.178716 6.607736 7.554657 33 H 1.081590 2.861299 3.526457 4.816835 5.837210 34 H 4.286269 2.623750 1.931512 2.535157 3.104343 35 H 4.894160 2.767991 2.165905 1.093312 2.160811 36 H 8.138227 5.719990 5.871735 4.950027 5.679520 37 H 8.608100 6.503311 6.806531 6.303170 7.046142 38 H 10.094319 8.299869 8.557970 8.275943 8.865295 39 H 8.629285 7.271653 6.968823 7.084548 7.205203 40 H 6.840968 5.127922 4.648376 4.614639 4.772273 41 H 3.862416 3.811515 2.736678 3.877047 3.824736 42 H 5.346663 6.093769 5.429759 6.175059 6.117203 43 H 4.899796 5.042318 4.687668 5.084943 5.405503 44 H 2.747929 1.091580 2.187542 2.818086 4.240465 45 H 3.314351 1.091654 2.179216 2.761392 4.184373 46 H 5.982382 4.193078 2.765706 2.163124 1.091755 47 H 6.787218 4.713365 3.502532 2.171118 1.092226 48 H 5.787530 4.240468 2.809558 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937723 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486658 3.723963 1.399860 26 C 3.861347 6.237154 5.763761 10.335512 6.785593 27 C 4.890113 7.258671 6.596398 10.621777 7.433175 28 C 6.140460 8.542983 7.946294 11.971178 8.814874 29 C 6.575290 8.973350 8.565768 12.989027 9.583418 30 C 5.852850 8.173766 7.947284 12.763697 9.096323 31 C 4.503857 6.807981 6.584595 11.500523 7.753974 32 H 6.773958 7.998795 7.095096 8.946505 7.191493 33 H 5.693384 7.603759 7.196347 11.290302 8.066557 34 H 2.520432 4.276871 3.260451 7.141412 3.854671 35 H 2.120299 4.255843 4.327323 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737761 2.724223 4.589513 2.159782 38 H 6.862662 5.071586 4.650640 2.671213 3.405930 39 H 6.184769 5.878036 4.636286 2.673148 3.405366 40 H 3.773059 4.023578 2.683424 4.600162 2.149239 41 H 4.929689 7.190508 6.351826 9.893577 7.003715 42 H 7.640945 10.040312 9.644299 14.015383 10.657401 43 H 6.484586 8.710015 8.627449 13.633687 9.850300 44 H 3.350840 5.077111 4.945550 9.820743 6.065269 45 H 2.564653 3.917592 3.498751 8.054235 4.423647 46 H 2.756091 4.794464 4.178826 8.560453 5.074214 47 H 2.696596 4.495757 4.397929 9.428024 5.583075 48 H 3.437422 5.712146 5.401731 10.235131 6.524625 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042883 9.093785 9.061966 7.971383 6.754749 27 C 8.751018 9.672301 9.444922 8.241385 7.146420 28 C 10.132818 11.058618 10.814653 9.593399 8.518198 29 C 10.859750 11.884546 11.769900 10.607441 9.452332 30 C 10.304325 11.425935 11.472137 10.405713 9.165796 31 C 8.940038 10.082324 10.183061 9.164771 7.896107 32 H 7.982298 8.432890 8.146405 7.365867 6.854390 33 H 9.077817 10.047913 10.109754 9.213237 8.150574 34 H 5.174309 6.057488 5.889053 4.773859 3.597160 35 H 6.796321 8.068482 8.396100 7.547154 6.170822 36 H 2.925990 4.245395 5.259718 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393386 2.146543 1.083821 41 H 8.343117 9.149831 8.788608 7.530032 6.536137 42 H 11.939410 12.954792 12.814480 11.632926 10.497736 43 H 11.007505 12.181123 12.313535 11.296727 10.024933 44 H 7.008681 8.169670 8.492712 7.736830 6.502484 45 H 5.355984 6.449637 6.740577 6.029501 4.845876 46 H 6.431636 7.416981 7.286496 6.129553 4.898037 47 H 6.784143 7.936635 8.077160 7.109177 5.797233 48 H 7.829234 8.930206 8.920985 7.809484 6.527290 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554541 5.485312 6.280355 7.059663 7.113779 33 H 3.026887 3.487310 3.855221 3.856309 3.435120 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739969 4.020296 4.968252 5.018357 4.062285 36 H 7.287982 8.332385 9.610015 10.006602 9.160397 37 H 8.325698 9.172155 10.535234 11.145478 10.466484 38 H 10.066360 10.689623 12.075819 12.870015 12.364818 39 H 8.212277 8.300885 9.605861 10.714784 10.652823 40 H 5.947456 6.223875 7.576576 8.563085 8.369592 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975060 4.899998 4.950440 4.019821 45 H 3.456556 4.470870 5.687096 6.109394 5.412458 46 H 3.350338 3.701535 4.811692 5.527923 5.299273 47 H 4.010483 4.736437 5.665499 5.999403 5.443906 48 H 2.669621 3.181066 3.946567 4.291786 3.922668 31 32 33 34 35 31 C 0.000000 32 H 6.409390 0.000000 33 H 2.986500 4.162658 0.000000 34 H 4.436318 4.886863 4.869255 0.000000 35 H 2.792338 7.124763 4.744671 3.536191 0.000000 36 H 7.799138 8.818164 8.532562 5.316172 5.198978 37 H 9.084500 8.445251 9.244974 5.701562 6.801167 38 H 11.008106 9.197426 10.888856 7.080179 8.937888 39 H 9.483526 7.405440 9.496237 5.052373 8.091738 40 H 7.155497 6.468874 7.561542 2.809140 5.629090 41 H 3.371488 5.128931 4.060120 3.180575 4.515073 42 H 3.388359 7.822316 4.617705 6.935595 6.025896 43 H 2.133850 7.911365 3.967265 6.558013 4.529550 44 H 2.788529 5.163079 2.713080 3.618787 2.592109 45 H 4.095024 4.590956 3.806555 2.511063 3.091589 46 H 4.293521 7.293232 6.157321 2.655519 3.062374 47 H 4.447102 8.529564 6.765456 3.931326 2.517693 48 H 3.119451 7.773435 5.643904 3.749549 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309666 0.000000 38 H 4.711940 2.466507 0.000000 39 H 6.289444 4.958238 4.298490 0.000000 40 H 4.747393 4.295793 4.958643 2.481678 0.000000 41 H 8.267227 8.877207 10.190170 7.484708 5.566206 42 H 11.068914 12.228612 13.944406 11.701713 9.589326 43 H 9.644325 11.083453 13.086453 11.598489 9.273452 44 H 5.964824 7.004208 8.971380 8.267083 6.075273 45 H 4.824967 5.460558 7.270225 6.604321 4.538391 46 H 5.807148 6.867412 8.445308 6.357537 4.010924 47 H 5.388827 6.974153 8.871874 7.525278 5.128657 48 H 6.710666 8.108239 9.922736 8.075966 5.683219 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947212 4.492624 0.000000 45 H 4.550984 7.164390 6.059838 1.779224 0.000000 46 H 3.530349 6.492413 6.135814 4.755697 4.369861 47 H 4.901911 6.921631 6.028564 4.926373 4.844849 48 H 3.519740 5.195819 4.634695 4.446661 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367030 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922395329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000023 -0.000010 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1631 132. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000086 -0.000004246 -0.000002079 2 9 -0.000001150 -0.000001818 -0.000000527 3 9 0.000001958 0.000004332 0.000001532 4 8 0.000000723 0.000001331 0.000000430 5 7 -0.000002765 0.000001006 0.000001540 6 7 -0.000003044 0.000002140 0.000001856 7 7 -0.000003940 0.000003279 0.000002799 8 7 0.000000725 -0.000001340 -0.000000916 9 7 0.000001193 0.000001515 0.000000369 10 6 -0.000003763 0.000003054 0.000002828 11 6 -0.000003505 0.000001731 0.000001908 12 6 -0.000002034 -0.000000332 0.000000441 13 6 0.000000034 -0.000000027 -0.000000047 14 6 0.000000847 -0.000001545 -0.000001058 15 6 0.000002876 -0.000001195 -0.000001519 16 6 0.000000777 -0.000002213 -0.000001235 17 6 0.000000080 -0.000003873 -0.000001920 18 6 0.000000407 -0.000002232 -0.000001231 19 6 0.000001153 0.000000846 0.000000195 20 6 0.000000602 -0.000001448 -0.000000931 21 6 -0.000000156 -0.000002218 -0.000001056 22 6 -0.000000046 -0.000001454 -0.000000689 23 6 0.000000841 0.000000138 -0.000000304 24 6 0.000001672 0.000000886 -0.000000094 25 6 0.000001387 0.000000170 -0.000000380 26 6 0.000000226 0.000000621 0.000000249 27 6 0.000000979 0.000002269 0.000000813 28 6 0.000001231 0.000002788 0.000001006 29 6 0.000000585 0.000001856 0.000000747 30 6 -0.000000261 0.000000296 0.000000201 31 6 -0.000000370 -0.000000297 0.000000006 32 1 -0.000004024 0.000004193 0.000003325 33 1 -0.000003502 0.000001315 0.000001706 34 1 0.000000671 0.000000825 0.000000210 35 1 0.000000325 -0.000002414 -0.000001295 36 1 -0.000000281 -0.000004821 -0.000002309 37 1 -0.000000882 -0.000003433 -0.000001422 38 1 -0.000000565 -0.000002082 -0.000000852 39 1 0.000002310 0.000002118 0.000000331 40 1 0.000002040 0.000000743 -0.000000254 41 1 0.000001506 0.000003024 0.000001001 42 1 0.000000731 0.000002368 0.000000911 43 1 -0.000000706 -0.000000519 -0.000000046 44 1 -0.000002596 -0.000001265 0.000000209 45 1 -0.000002142 -0.000000876 0.000000197 46 1 0.000003402 -0.000000188 -0.000001156 47 1 0.000003460 -0.000002261 -0.000002183 48 1 0.000003075 -0.000000745 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004821 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000035 Search for a local minimum. Step number 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 88 DE= -1.23D-11 DEPred=-2.48D-11 R= 4.95D-01 Trust test= 4.95D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00278 0.00343 0.00434 0.00696 Eigenvalues --- 0.01011 0.01084 0.01297 0.01339 0.01646 Eigenvalues --- 0.01676 0.01820 0.01934 0.02100 0.02106 Eigenvalues --- 0.02152 0.02161 0.02191 0.02200 0.02202 Eigenvalues --- 0.02210 0.02220 0.02226 0.02231 0.02241 Eigenvalues --- 0.02261 0.02267 0.02280 0.02292 0.02456 Eigenvalues --- 0.02488 0.02686 0.03074 0.03581 0.04592 Eigenvalues --- 0.04944 0.05116 0.05411 0.05569 0.05674 Eigenvalues --- 0.05788 0.05933 0.06542 0.06871 0.07215 Eigenvalues --- 0.08104 0.08272 0.08487 0.09551 0.12743 Eigenvalues --- 0.15204 0.15508 0.15931 0.15955 0.15994 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16019 0.16060 0.16151 0.16897 0.17546 Eigenvalues --- 0.18878 0.19732 0.21710 0.22032 0.22157 Eigenvalues --- 0.22900 0.22958 0.23462 0.23749 0.24174 Eigenvalues --- 0.24632 0.24820 0.24919 0.24964 0.24984 Eigenvalues --- 0.25246 0.25700 0.25970 0.26992 0.28001 Eigenvalues --- 0.29028 0.29313 0.29681 0.30700 0.31945 Eigenvalues --- 0.33194 0.33361 0.34161 0.34527 0.34588 Eigenvalues --- 0.34667 0.34727 0.34994 0.35378 0.35490 Eigenvalues --- 0.35516 0.35545 0.35581 0.35601 0.35704 Eigenvalues --- 0.35762 0.35915 0.36260 0.36296 0.37522 Eigenvalues --- 0.38548 0.39434 0.40451 0.42524 0.42916 Eigenvalues --- 0.43207 0.43657 0.45809 0.46025 0.46639 Eigenvalues --- 0.46930 0.47116 0.47424 0.47613 0.47943 Eigenvalues --- 0.48093 0.49233 0.50069 0.51006 0.52463 Eigenvalues --- 0.53371 0.54109 0.54779 0.57027 0.60151 Eigenvalues --- 0.64672 0.68400 1.29639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.00213159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50704736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94849 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 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0.01204 D29 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D30 0.92732 -0.00000 0.00000 -0.00001 -0.00001 0.92731 D31 3.05655 -0.00000 0.00000 -0.00001 -0.00001 3.05654 D32 -1.11110 -0.00000 0.00000 -0.00001 -0.00001 -1.11111 D33 3.05130 0.00000 0.00000 -0.00000 -0.00000 3.05129 D34 -1.10265 0.00000 0.00000 -0.00000 -0.00000 -1.10266 D35 1.01288 -0.00000 0.00000 -0.00000 -0.00000 1.01287 D36 -1.12670 -0.00000 0.00000 -0.00000 -0.00000 -1.12671 D37 1.00253 -0.00000 0.00000 -0.00000 -0.00000 1.00253 D38 3.11806 -0.00000 0.00000 -0.00000 -0.00000 3.11806 D39 -0.99907 -0.00000 0.00000 0.00000 0.00000 -0.99907 D40 1.12396 -0.00000 0.00000 0.00000 0.00000 1.12396 D41 -3.09484 -0.00000 0.00000 0.00000 0.00000 -3.09484 D42 -3.11885 -0.00000 0.00000 0.00000 0.00000 -3.11885 D43 -0.99582 -0.00000 0.00000 0.00000 0.00000 -0.99581 D44 1.06857 -0.00000 0.00000 0.00000 0.00000 1.06857 D45 1.06099 0.00000 0.00000 0.00000 0.00000 1.06099 D46 -3.09917 0.00000 0.00000 0.00000 0.00000 -3.09916 D47 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0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 0.00000 0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000025 0.000004 NO Predicted change in Energy=-9.498980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.935275 6.652542 2 9 0 -2.032135 10.792544 2.892811 3 9 0 2.331555 9.568321 -0.072452 4 8 0 1.107698 8.410914 4.417666 5 7 0 1.139566 11.153894 5.063902 6 7 0 2.169559 10.877975 5.888374 7 7 0 2.735937 12.511908 4.433113 8 7 0 -0.479085 7.355668 6.488456 9 7 0 3.707023 4.240056 12.055705 10 6 0 3.099788 11.716797 5.474179 11 6 0 1.497514 12.123500 4.200595 12 6 0 -0.086639 10.387398 5.130818 13 6 0 -0.046791 9.169967 4.171861 14 6 0 -1.327744 8.298833 4.358223 15 6 0 -1.293909 7.069410 3.440532 16 6 0 -1.458081 7.853061 5.791287 17 6 0 -2.195100 7.250899 8.028212 18 6 0 -0.874504 7.014130 7.766950 19 6 0 2.935969 4.712559 11.333132 20 6 0 0.108780 6.431311 8.698235 21 6 0 -0.140749 6.387465 10.075646 22 6 0 0.780835 5.822376 10.942782 23 6 0 1.975706 5.298390 10.436263 24 6 0 2.241113 5.346022 9.063870 25 6 0 1.310372 5.910176 8.204067 26 6 0 0.049451 9.668485 2.734890 27 6 0 1.164468 9.370406 1.952917 28 6 0 1.249256 9.868026 0.661426 29 6 0 0.262435 10.663463 0.101307 30 6 0 -0.854620 10.967629 0.872840 31 6 0 -0.938854 10.468347 2.161496 32 1 0 4.072559 11.761458 5.942251 33 1 0 0.829850 12.506558 3.440774 34 1 0 1.008746 8.009131 5.298378 35 1 0 -2.196722 8.914538 4.111007 36 1 0 -2.751890 7.043294 8.929678 37 1 0 -1.053365 6.814342 10.477944 38 1 0 0.587653 5.791406 12.009060 39 1 0 3.170196 4.940030 8.679998 40 1 0 1.505382 5.945496 7.138519 41 1 0 1.961453 8.760602 2.358361 42 1 0 0.373069 11.032118 -0.911287 43 1 0 -1.659555 11.585353 0.492304 44 1 0 -0.930302 11.037345 4.891342 45 1 0 -0.179734 10.045068 6.163218 46 1 0 -0.400985 6.477151 3.649919 47 1 0 -2.177262 6.448361 3.604682 48 1 0 -1.274137 7.375553 2.392166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813140 0.000000 3 F 8.713557 5.416022 0.000000 4 O 4.668249 4.225624 4.795683 0.000000 5 N 5.451183 3.860557 5.506088 2.818258 0.000000 6 N 5.965562 5.160904 6.105152 3.062176 1.347877 7 N 7.638770 5.297476 5.397068 4.412432 2.188721 8 N 2.556041 5.210829 7.472686 2.814178 4.367597 9 N 9.345574 12.642454 13.318202 9.082521 10.162593 10 C 7.242059 5.818448 5.997603 4.001687 2.080302 11 C 6.591709 3.992514 5.048118 3.739301 1.346686 12 C 4.074648 2.992954 5.795909 2.416923 1.447609 13 C 4.022844 2.865364 4.881538 1.403364 2.477730 14 C 2.840873 2.976944 5.884977 2.438745 3.838877 15 C 3.721965 3.834932 5.632904 2.919270 5.023957 16 C 1.735998 4.167885 7.189360 2.963320 4.262905 17 C 1.717763 6.240365 9.564612 5.028932 5.927942 18 C 2.540231 6.274851 8.846408 4.134953 5.338595 19 C 8.191043 11.527675 12.410926 8.052582 9.166302 20 C 3.985398 7.570127 9.576352 4.820782 6.047618 21 C 4.698850 8.635692 10.918518 6.137240 7.033892 22 C 6.073531 9.870026 11.737642 7.027412 7.944495 23 C 6.757352 10.156386 11.348657 6.831160 7.990514 24 C 6.293082 9.274008 10.065206 5.680265 7.137543 25 C 4.977055 7.951057 9.106350 4.542202 6.114441 26 C 5.237142 2.370959 3.619282 2.352256 2.969695 27 C 6.417410 3.622727 2.345928 2.645531 3.586040 28 C 7.574509 4.074474 1.341555 4.031445 4.587732 29 C 7.795252 3.615827 2.347506 4.941599 5.063322 30 C 6.859004 2.344670 3.606016 4.790957 4.645048 31 C 5.539281 1.354691 4.061545 3.675828 3.635074 32 H 8.040218 6.892399 6.634576 4.726617 3.121390 33 H 6.752686 3.380690 4.819866 4.219694 2.135455 34 H 4.197024 4.772955 5.746888 0.973076 3.156204 35 H 2.829441 2.244548 6.199521 3.356616 4.129593 36 H 2.454710 7.142737 10.642158 6.093034 6.854538 37 H 4.420112 8.620808 11.417221 6.629194 7.276847 38 H 6.774697 10.722904 12.777685 8.047456 8.791821 39 H 7.120376 9.736924 9.936286 5.870980 7.470723 40 H 4.915587 7.350778 8.112060 3.693166 5.618297 41 H 6.585793 4.512556 2.588096 2.256527 3.704496 42 H 8.827919 4.507057 2.584959 5.983989 6.025382 43 H 7.278111 2.555346 4.507364 5.757015 5.377801 44 H 4.105735 2.295232 6.118578 3.357969 2.080316 45 H 3.526749 3.832189 6.739247 2.715676 2.044149 46 H 4.207904 4.675092 5.556812 2.570019 5.122946 47 H 3.481085 4.404514 6.601885 3.911971 5.939083 48 H 4.617010 3.535680 4.887084 3.293594 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447703 6.414641 0.000000 9 N 9.190306 11.290281 7.630518 0.000000 10 C 1.319282 1.359562 5.732062 9.979322 0.000000 11 C 2.202630 1.318566 5.645660 11.346073 2.086793 12 C 2.430018 3.601010 3.344934 10.006785 3.469656 13 C 3.282669 4.356650 2.974083 10.027469 4.252450 14 C 4.607002 5.853983 2.479450 10.053545 5.703584 15 C 5.700238 6.844389 3.167920 10.355470 6.711073 16 C 4.724332 6.413992 1.300721 8.886789 5.983576 17 C 6.065050 8.057176 2.307928 7.753768 7.382626 18 C 5.265422 7.373963 1.381142 6.861435 6.570150 19 C 8.261060 10.415379 6.489954 1.157538 9.133100 20 C 5.649332 7.878254 2.466404 5.387166 6.875829 21 C 6.560141 8.810353 3.730928 4.830874 7.750894 22 C 7.282491 9.536670 4.876414 3.507835 8.368235 23 C 7.200877 9.415445 5.083658 2.596174 8.190347 24 C 6.378980 8.546267 4.250990 3.510431 7.362742 25 C 5.547942 7.735322 2.869656 4.834082 6.661167 26 C 3.987755 4.264531 4.440465 11.389612 4.582995 27 C 4.332528 4.299991 5.227959 11.612553 4.652988 28 C 5.402587 4.840036 6.576730 12.943888 5.477683 29 C 6.096990 5.319728 7.230977 14.001177 6.166671 30 C 5.857413 5.287007 6.687483 13.824807 6.113175 31 C 4.870282 4.779171 5.350022 12.580586 5.370579 32 H 2.098774 2.151100 6.358207 9.699455 1.080449 33 H 3.230766 2.148938 6.126446 12.281295 3.148186 34 H 3.150531 4.899681 2.014184 8.194393 4.260299 35 H 5.106714 6.113587 3.321538 10.946378 6.145234 36 H 6.940819 8.957739 3.350043 7.703749 8.247681 37 H 6.925641 9.130228 4.066799 5.637160 8.143734 38 H 8.114087 10.352548 5.836259 3.484154 9.172009 39 H 6.637290 8.692408 4.894427 3.489060 7.497119 40 H 5.131602 7.207722 2.519777 5.651059 6.214504 41 H 4.121598 4.356227 4.998774 10.840702 4.443333 42 H 7.034667 6.027896 8.306542 15.013002 6.976959 43 H 6.654328 5.975687 7.432199 14.712776 6.891132 44 H 3.260155 3.978143 4.038455 10.910363 4.128314 45 H 2.507679 4.192816 2.725484 9.139280 3.744959 46 H 5.566474 6.846311 2.972403 9.619643 6.560276 47 H 6.612986 7.848084 3.467443 10.531913 7.687567 48 H 6.029053 6.828492 4.172780 11.314914 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757627 2.549382 1.560271 0.000000 15 C 5.823536 3.914539 2.549997 1.534530 0.000000 16 C 5.431621 2.956339 2.519628 1.506444 2.483367 17 C 7.213064 4.762156 4.813470 3.913986 4.678876 18 C 6.667160 4.353029 4.272869 3.670873 4.347050 19 C 10.385773 8.933569 8.947019 8.926923 9.259575 20 C 7.386364 5.330598 5.292684 4.938314 5.478882 21 C 8.372708 6.360324 6.527314 6.144201 6.769015 22 C 9.256073 7.441161 7.598468 7.344070 7.883109 23 C 9.257124 7.635379 7.636906 7.540425 7.922571 24 C 8.374879 6.804616 6.617312 6.602950 6.862097 25 C 7.393795 5.607318 5.359740 5.239833 5.551339 26 C 3.205040 2.505160 1.524030 2.531368 3.009607 27 C 3.569665 3.563509 2.535950 3.625589 3.681196 28 C 4.204107 4.693594 3.806596 4.771751 4.692906 29 C 4.523416 5.049162 4.346902 5.122644 5.146829 30 C 4.235862 4.365414 3.842878 4.415225 4.688510 31 C 3.582366 3.090258 2.554042 3.111854 3.648941 32 H 3.129744 4.454817 5.178721 6.607737 7.554660 33 H 1.081590 2.861300 3.526446 4.816832 5.837202 34 H 4.286264 2.623757 1.931513 2.535154 3.104334 35 H 4.894164 2.767992 2.165906 1.093312 2.160812 36 H 8.138191 5.719959 5.871722 4.950027 5.679534 37 H 8.608093 6.503311 6.806530 6.303172 7.046140 38 H 10.094325 8.299882 8.557972 8.275944 8.865283 39 H 8.629320 7.271690 6.968836 7.084543 7.205171 40 H 6.840993 5.127951 4.648388 4.614633 4.772244 41 H 3.862401 3.811517 2.736678 3.877047 3.824736 42 H 5.346665 6.093769 5.429758 6.175058 6.117205 43 H 4.899807 5.042318 4.687668 5.084943 5.405506 44 H 2.747937 1.091580 2.187543 2.818089 4.240468 45 H 3.314353 1.091654 2.179215 2.761389 4.184369 46 H 5.982375 4.193079 2.765708 2.163124 1.091754 47 H 6.787215 4.713365 3.502533 2.171117 1.092226 48 H 5.787527 4.240469 2.809558 2.172717 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430972 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738376 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502236 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316093 5.196790 4.265289 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154592 3.757232 2.486658 3.723963 1.399860 26 C 3.861345 6.237145 5.763759 10.335519 6.785595 27 C 4.890112 7.258665 6.596395 10.621779 7.433174 28 C 6.140459 8.542978 7.946291 11.971179 8.814873 29 C 6.575288 8.973343 8.565766 12.989031 9.583418 30 C 5.852847 8.173757 7.947283 12.763705 9.096325 31 C 4.503854 6.807971 6.584593 11.500532 7.753976 32 H 6.773946 7.998745 7.095075 8.946531 7.191485 33 H 5.693380 7.603740 7.196345 11.290326 8.066564 34 H 2.520427 4.276860 3.260445 7.141416 3.854670 35 H 2.120298 4.255842 4.327323 9.806132 5.703018 36 H 3.489865 1.079702 2.208475 6.600049 2.934539 37 H 4.817414 2.737760 2.724224 4.589512 2.159782 38 H 6.862663 5.071586 4.650640 2.671213 3.405930 39 H 6.184767 5.878038 4.636286 2.673148 3.405366 40 H 3.773056 4.023580 2.683424 4.600162 2.149239 41 H 4.929688 7.190503 6.351823 9.893576 7.003713 42 H 7.640943 10.040306 9.644297 14.015387 10.657400 43 H 6.484583 8.710006 8.627448 13.633696 9.850302 44 H 3.350839 5.077090 4.945553 9.820775 6.065285 45 H 2.564644 3.917561 3.498749 8.054270 4.423662 46 H 2.756091 4.794474 4.178817 8.560420 5.074195 47 H 2.696599 4.495776 4.397925 9.427994 5.583060 48 H 3.437423 5.712156 5.401726 10.235106 6.524612 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042883 9.093788 9.061971 7.971390 6.754754 27 C 8.751015 9.672300 9.444923 8.241389 7.146423 28 C 10.132816 11.058616 10.814653 9.593402 8.518200 29 C 10.859750 11.884547 11.769903 10.607445 9.452335 30 C 10.304327 11.425939 11.472143 10.405719 9.165801 31 C 8.940041 10.082329 10.183068 9.164779 7.896113 32 H 7.982276 8.432880 8.146421 7.365902 6.854414 33 H 9.077824 10.047926 10.109774 9.213259 8.150590 34 H 5.174304 6.057486 5.889056 4.773867 3.597168 35 H 6.796325 8.068486 8.396103 7.547154 6.170821 36 H 2.925989 4.245395 5.259720 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343112 9.149826 8.788607 7.530034 6.536139 42 H 11.939410 12.954792 12.814482 11.632929 10.497738 43 H 11.007509 12.181129 12.313543 11.296734 10.024938 44 H 7.008694 8.169690 8.492740 7.736862 6.502510 45 H 5.355994 6.449655 6.740607 6.029537 4.845907 46 H 6.431619 7.416959 7.286466 6.129518 4.898005 47 H 6.784134 7.936619 8.077133 7.109144 5.797204 48 H 7.829224 8.930191 8.920963 7.809457 6.527267 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554557 5.485336 6.280385 7.059693 7.113803 33 H 3.026872 3.487282 3.855195 3.856293 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739968 4.020295 4.968251 5.018355 4.062283 36 H 7.287972 8.332377 9.610009 10.006593 9.160386 37 H 8.325696 9.172150 10.535230 11.145477 10.466485 38 H 10.066362 10.689620 12.075817 12.870015 12.364822 39 H 8.212286 8.300891 9.605865 10.714789 10.652831 40 H 5.947464 6.223881 7.576580 8.563088 8.369597 41 H 2.149832 1.082326 2.147836 3.406147 3.874017 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899997 4.950439 4.019819 45 H 3.456555 4.470871 5.687097 6.109394 5.412457 46 H 3.350341 3.701539 4.811696 5.527928 5.299278 47 H 4.010484 4.736437 5.665499 5.999403 5.443907 48 H 2.669622 3.181065 3.946567 4.291788 3.922671 31 32 33 34 35 31 C 0.000000 32 H 6.409408 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436318 4.886868 4.869245 0.000000 35 H 2.792337 7.124766 4.744676 3.536189 0.000000 36 H 7.799126 8.818101 8.532536 5.316160 5.198976 37 H 9.084501 8.445210 9.244976 5.701554 6.801174 38 H 11.008111 9.197406 10.888868 7.080175 8.937893 39 H 9.483535 7.405498 9.496264 5.052385 8.091736 40 H 7.155503 6.468915 7.561560 2.809155 5.629086 41 H 3.371488 5.128954 4.060089 3.180576 4.515073 42 H 3.388359 7.822349 4.617690 6.935595 6.025895 43 H 2.133850 7.911388 3.967270 6.558014 4.529549 44 H 2.788528 5.163077 2.713092 3.618793 2.592114 45 H 4.095022 4.590950 3.806559 2.511070 3.091587 46 H 4.293525 7.293236 6.157308 2.655508 3.062374 47 H 4.447102 8.529566 6.765451 3.931317 2.517692 48 H 3.119454 7.773444 5.643895 3.749540 2.484764 36 37 38 39 40 36 H 0.000000 37 H 2.309661 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289448 4.958238 4.298491 0.000000 40 H 4.747397 4.295794 4.958643 2.481678 0.000000 41 H 8.267221 8.877200 10.190164 7.484713 5.566213 42 H 11.068905 12.228611 13.944407 11.701718 9.589328 43 H 9.644313 11.083457 13.086460 11.598497 9.273456 44 H 5.964796 7.004215 8.971398 8.267119 6.075301 45 H 4.824928 5.460557 7.270240 6.604364 4.538427 46 H 5.807162 6.867403 8.445288 6.357496 4.010887 47 H 5.388852 6.974154 8.871861 7.525237 5.128620 48 H 6.710679 8.108237 9.922724 8.075934 5.683191 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947210 4.492622 0.000000 45 H 4.550986 7.164390 6.059836 1.779223 0.000000 46 H 3.530352 6.492418 6.135818 4.755700 4.369858 47 H 4.901911 6.921631 6.028565 4.926376 4.844845 48 H 3.519737 5.195820 4.634699 4.446664 4.748143 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367032 0.0722901 0.0649817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923171593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000035 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 3.55D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2367 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3235 2609. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000021 -0.000004250 -0.000002109 2 9 -0.000001146 -0.000001784 -0.000000562 3 9 0.000002088 0.000004297 0.000001450 4 8 0.000000764 0.000001284 0.000000219 5 7 -0.000003008 0.000001429 0.000001265 6 7 -0.000002909 0.000001859 0.000001801 7 7 -0.000003998 0.000003004 0.000002963 8 7 0.000000695 -0.000001117 -0.000000752 9 7 0.000001196 0.000001571 0.000000371 10 6 -0.000003481 0.000003457 0.000002753 11 6 -0.000003738 0.000001488 0.000002070 12 6 -0.000001910 -0.000000444 0.000000406 13 6 -0.000000279 -0.000000001 -0.000000044 14 6 0.000001082 -0.000001407 -0.000001027 15 6 0.000002769 -0.000001100 -0.000001388 16 6 0.000000691 -0.000002426 -0.000001319 17 6 -0.000000012 -0.000004084 -0.000001928 18 6 0.000000467 -0.000002194 -0.000001213 19 6 0.000001010 0.000000872 0.000000046 20 6 0.000000591 -0.000001453 -0.000000826 21 6 -0.000000151 -0.000002221 -0.000001175 22 6 0.000000173 -0.000001572 -0.000000773 23 6 0.000000859 0.000000136 -0.000000189 24 6 0.000001639 0.000000910 0.000000081 25 6 0.000001331 0.000000172 -0.000000367 26 6 0.000000266 0.000000652 0.000000281 27 6 0.000001112 0.000002200 0.000000743 28 6 0.000000858 0.000002916 0.000001104 29 6 0.000000742 0.000001819 0.000000686 30 6 -0.000000181 0.000000247 0.000000264 31 6 -0.000000427 -0.000000224 -0.000000092 32 1 -0.000004024 0.000004153 0.000003323 33 1 -0.000003445 0.000001323 0.000001758 34 1 0.000000639 0.000000792 0.000000286 35 1 0.000000369 -0.000002412 -0.000001308 36 1 -0.000000274 -0.000004867 -0.000002292 37 1 -0.000000917 -0.000003428 -0.000001431 38 1 -0.000000576 -0.000002090 -0.000000865 39 1 0.000002305 0.000002158 0.000000336 40 1 0.000002045 0.000000775 -0.000000296 41 1 0.000001506 0.000003011 0.000001004 42 1 0.000000712 0.000002353 0.000000976 43 1 -0.000000702 -0.000000516 -0.000000027 44 1 -0.000002610 -0.000001239 0.000000154 45 1 -0.000002164 -0.000000816 0.000000358 46 1 0.000003462 -0.000000204 -0.000001159 47 1 0.000003475 -0.000002272 -0.000002197 48 1 0.000003089 -0.000000761 -0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004867 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000076 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 89 DE= 1.77D-11 DEPred=-9.50D-12 R=-1.87D+00 Trust test=-1.87D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00285 0.00316 0.00393 0.00692 Eigenvalues --- 0.01003 0.01083 0.01293 0.01367 0.01644 Eigenvalues --- 0.01688 0.01821 0.01935 0.02099 0.02104 Eigenvalues --- 0.02152 0.02161 0.02192 0.02200 0.02204 Eigenvalues --- 0.02210 0.02221 0.02226 0.02231 0.02240 Eigenvalues --- 0.02258 0.02266 0.02279 0.02289 0.02461 Eigenvalues --- 0.02486 0.02715 0.03072 0.03605 0.04567 Eigenvalues --- 0.04945 0.05069 0.05428 0.05568 0.05674 Eigenvalues --- 0.05782 0.05945 0.06539 0.06927 0.07215 Eigenvalues --- 0.08179 0.08271 0.08489 0.09570 0.12737 Eigenvalues --- 0.15053 0.15441 0.15927 0.15944 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16019 0.16048 0.16167 0.16935 0.17411 Eigenvalues --- 0.18900 0.19975 0.21782 0.21961 0.22034 Eigenvalues --- 0.22747 0.22957 0.23471 0.23796 0.24150 Eigenvalues --- 0.24634 0.24831 0.24911 0.24975 0.24990 Eigenvalues --- 0.25194 0.25752 0.25981 0.27028 0.27798 Eigenvalues --- 0.29165 0.29355 0.29998 0.30768 0.31906 Eigenvalues --- 0.33219 0.33490 0.34047 0.34527 0.34588 Eigenvalues --- 0.34670 0.34740 0.35005 0.35384 0.35491 Eigenvalues --- 0.35523 0.35545 0.35587 0.35595 0.35718 Eigenvalues --- 0.35796 0.35907 0.36237 0.36330 0.37550 Eigenvalues --- 0.38623 0.39377 0.40424 0.42529 0.42806 Eigenvalues --- 0.43222 0.43780 0.45807 0.45972 0.46632 Eigenvalues --- 0.46926 0.47140 0.47444 0.47651 0.47953 Eigenvalues --- 0.48101 0.49475 0.50146 0.51041 0.52579 Eigenvalues --- 0.53324 0.54163 0.54721 0.57107 0.60100 Eigenvalues --- 0.64667 0.68364 1.29609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-9.20927023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22757 0.77243 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 0.00000 -0.00000 0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94849 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 -0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R46 2.04530 0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 0.00000 2.10670 A5 2.26011 -0.00000 -0.00000 0.00000 -0.00000 2.26011 A6 1.78914 0.00000 -0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 -0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 0.00000 2.15138 A12 1.92697 0.00000 -0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 0.00000 1.94491 A16 1.90632 0.00000 -0.00000 0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 -0.00000 0.00000 1.85667 A18 1.93023 0.00000 -0.00000 0.00000 -0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 0.00000 -0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 -0.00000 0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 -0.00000 0.00000 1.92140 A25 1.90497 -0.00000 -0.00000 0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91080 0.00000 -0.00000 0.00000 -0.00000 1.91080 A32 1.88912 -0.00000 -0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A36 1.90095 -0.00000 0.00000 -0.00000 0.00000 1.90095 A37 1.89791 0.00000 -0.00000 0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 -0.00000 0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 -0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 -0.00000 0.00000 2.11143 A44 2.24531 0.00000 -0.00000 0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 -0.00000 0.00000 2.08462 A47 2.20444 -0.00000 -0.00000 0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 0.00000 0.00000 -0.00000 0.00000 2.08113 A51 2.10560 -0.00000 -0.00000 0.00000 0.00000 2.10560 A52 2.09702 -0.00000 -0.00000 0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 -0.00000 0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.504046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963142 7.935238 6.652530 2 9 0 -2.032130 10.792556 2.892819 3 9 0 2.331548 9.568317 -0.072455 4 8 0 1.107693 8.410903 4.417660 5 7 0 1.139577 11.153883 5.063903 6 7 0 2.169575 10.877954 5.888367 7 7 0 2.735951 12.511893 4.433111 8 7 0 -0.479087 7.355675 6.488458 9 7 0 3.707033 4.240095 12.055716 10 6 0 3.099805 11.716774 5.474170 11 6 0 1.497525 12.123492 4.200599 12 6 0 -0.086631 10.387393 5.130821 13 6 0 -0.046793 9.169965 4.171861 14 6 0 -1.327749 8.298837 4.358224 15 6 0 -1.293926 7.069419 3.440526 16 6 0 -1.458086 7.853056 5.791286 17 6 0 -2.195111 7.250862 8.028200 18 6 0 -0.874509 7.014120 7.766947 19 6 0 2.935976 4.712589 11.333141 20 6 0 0.108778 6.431311 8.698235 21 6 0 -0.140758 6.387455 10.075644 22 6 0 0.780829 5.822376 10.942783 23 6 0 1.975711 5.298410 10.436268 24 6 0 2.241125 5.346052 9.063878 25 6 0 1.310380 5.910195 8.204071 26 6 0 0.049449 9.668485 2.734891 27 6 0 1.164464 9.370402 1.952915 28 6 0 1.249252 9.868026 0.661426 29 6 0 0.262434 10.663471 0.101311 30 6 0 -0.854618 10.967640 0.872847 31 6 0 -0.938852 10.468355 2.161502 32 1 0 4.072579 11.761428 5.942236 33 1 0 0.829858 12.506558 3.440785 34 1 0 1.008743 8.009125 5.298375 35 1 0 -2.196724 8.914549 4.111015 36 1 0 -2.751904 7.043241 8.929661 37 1 0 -1.053384 6.814318 10.477938 38 1 0 0.587640 5.791398 12.009060 39 1 0 3.170216 4.940076 8.680010 40 1 0 1.505397 5.945524 7.138525 41 1 0 1.961446 8.760594 2.358356 42 1 0 0.373068 11.032127 -0.911282 43 1 0 -1.659550 11.585370 0.492314 44 1 0 -0.930291 11.037345 4.891348 45 1 0 -0.179725 10.045062 6.163221 46 1 0 -0.401003 6.477155 3.649905 47 1 0 -2.177280 6.448373 3.604678 48 1 0 -1.274160 7.375568 2.392161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813157 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668255 4.225624 4.795682 0.000000 5 N 5.451213 3.860556 5.506086 2.818260 0.000000 6 N 5.965594 5.160903 6.105144 3.062174 1.347877 7 N 7.638800 5.297473 5.397064 4.412435 2.188721 8 N 2.556041 5.210827 7.472686 2.814175 4.367587 9 N 9.345573 12.642445 13.318200 9.082517 10.162566 10 C 7.242091 5.818445 5.997594 4.001688 2.080302 11 C 6.591737 3.992511 5.048119 3.739305 1.346685 12 C 4.074676 2.992954 5.795909 2.416924 1.447609 13 C 4.022855 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884977 2.438744 3.838876 15 C 3.721948 3.834929 5.632903 2.919271 5.023957 16 C 1.735998 4.167889 7.189360 2.963320 4.262910 17 C 1.717763 6.240376 9.564614 5.028937 5.927965 18 C 2.540230 6.274854 8.846409 4.134955 5.338598 19 C 8.191043 11.527667 12.410925 8.052578 9.166279 20 C 3.985398 7.570125 9.576352 4.820782 6.047611 21 C 4.698850 8.635692 10.918521 6.137243 7.033893 22 C 6.073531 9.870023 11.737644 7.027414 7.944489 23 C 6.757352 10.156380 11.348656 6.831158 7.990494 24 C 6.293082 9.274000 10.065202 5.680257 7.137514 25 C 4.977055 7.951051 9.106345 4.542194 6.114417 26 C 5.237151 2.370959 3.619282 2.352255 2.969694 27 C 6.417415 3.622727 2.345928 2.645530 3.586038 28 C 7.574514 4.074474 1.341555 4.031444 4.587730 29 C 7.795260 3.615827 2.347506 4.941599 5.063320 30 C 6.859014 2.344670 3.606016 4.790957 4.645046 31 C 5.539293 1.354691 4.061545 3.675828 3.635073 32 H 8.040251 6.892397 6.634564 4.726616 3.121391 33 H 6.752712 3.380686 4.819874 4.219700 2.135455 34 H 4.197031 4.772955 5.746887 0.973076 3.156200 35 H 2.829443 2.244550 6.199523 3.356616 4.129591 36 H 2.454710 7.142751 10.642161 6.093040 6.854567 37 H 4.420112 8.620809 11.417227 6.629201 7.276859 38 H 6.774697 10.722902 12.777689 8.047460 8.791819 39 H 7.120376 9.736915 9.936279 5.870968 7.470685 40 H 4.915587 7.350771 8.112052 3.693151 5.618264 41 H 6.585796 4.512556 2.588095 2.256526 3.704495 42 H 8.827926 4.507056 2.584959 5.983988 6.025380 43 H 7.278123 2.555346 4.507364 5.757015 5.377799 44 H 4.105766 2.295232 6.118577 3.357970 2.080315 45 H 3.526782 3.832190 6.739246 2.715678 2.044149 46 H 4.207889 4.675088 5.556805 2.570019 5.122945 47 H 3.481056 4.404513 6.601886 3.911971 5.939083 48 H 4.616994 3.535673 4.887086 3.293598 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447693 6.414632 0.000000 9 N 9.190275 11.290250 7.630518 0.000000 10 C 1.319282 1.359562 5.732053 9.979289 0.000000 11 C 2.202630 1.318566 5.645651 11.346046 2.086793 12 C 2.430018 3.601009 3.344924 10.006765 3.469656 13 C 3.282667 4.356650 2.974079 10.027462 4.252449 14 C 4.607001 5.853982 2.479451 10.053547 5.703583 15 C 5.700237 6.844389 3.167932 10.355490 6.711072 16 C 4.724336 6.413996 1.300721 8.886790 5.983581 17 C 6.065077 8.057201 2.307928 7.753768 7.382653 18 C 5.265427 7.373967 1.381142 6.861435 6.570156 19 C 8.261033 10.415352 6.489955 1.157538 9.133071 20 C 5.649325 7.878248 2.466404 5.387166 6.875824 21 C 6.560146 8.810356 3.730927 4.830874 7.750900 22 C 7.282487 9.536665 4.876414 3.507835 8.368232 23 C 7.200855 9.415424 5.083658 2.596174 8.190324 24 C 6.378944 8.546235 4.250991 3.510431 7.362705 25 C 5.547912 7.735296 2.869657 4.834082 6.661138 26 C 3.987751 4.264529 4.440462 11.389606 4.582991 27 C 4.332521 4.299989 5.227957 11.612550 4.652982 28 C 5.402579 4.840033 6.576729 12.943885 5.477675 29 C 6.096984 5.319722 7.230976 14.001173 6.166664 30 C 5.857408 5.287002 6.687481 13.824800 6.113169 31 C 4.870279 4.779167 5.350020 12.580579 5.370575 32 H 2.098774 2.151100 6.358198 9.699418 1.080449 33 H 3.230766 2.148938 6.126438 12.281270 3.148186 34 H 3.150524 4.899679 2.014182 8.194389 4.260294 35 H 5.106712 6.113585 3.321536 10.946376 6.145232 36 H 6.940853 8.957771 3.350043 7.703748 8.247716 37 H 6.925660 9.130244 4.066797 5.637160 8.143755 38 H 8.114089 10.352550 5.836259 3.484154 9.172013 39 H 6.637240 8.692362 4.894428 3.489060 7.497067 40 H 5.131559 7.207685 2.519779 5.651059 6.214462 41 H 4.121590 4.356227 4.998773 10.840700 4.443328 42 H 7.034660 6.027891 8.306541 15.012997 6.976951 43 H 6.654324 5.975681 7.432197 14.712768 6.891126 44 H 3.260157 3.978141 4.038446 10.910342 4.128314 45 H 2.507681 4.192816 2.725472 9.139258 3.744961 46 H 5.566473 6.846310 2.972419 9.619671 6.560275 47 H 6.612985 7.848084 3.467455 10.531936 7.687566 48 H 6.029052 6.828492 4.172790 11.314935 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333027 1.550266 0.000000 14 C 4.757626 2.549382 1.560271 0.000000 15 C 5.823536 3.914539 2.549997 1.534530 0.000000 16 C 5.431624 2.956343 2.519630 1.506444 2.483366 17 C 7.213086 4.762176 4.813478 3.913986 4.678868 18 C 6.667164 4.353032 4.272870 3.670874 4.347054 19 C 10.385749 8.933550 8.947013 8.926925 9.259594 20 C 7.386357 5.330592 5.292682 4.938315 5.478892 21 C 8.372708 6.360323 6.527315 6.144202 6.769022 22 C 9.256067 7.441154 7.598467 7.344071 7.883120 23 C 9.257105 7.635363 7.636901 7.540427 7.922588 24 C 8.374851 6.804594 6.617303 6.602952 6.862118 25 C 7.393772 5.607299 5.359732 5.239836 5.551357 26 C 3.205040 2.505160 1.524030 2.531368 3.009605 27 C 3.569666 3.563509 2.535950 3.625589 3.681195 28 C 4.204107 4.693593 3.806596 4.771751 4.692905 29 C 4.523414 5.049162 4.346903 5.122645 5.146827 30 C 4.235860 4.365414 3.842878 4.415226 4.688507 31 C 3.582364 3.090258 2.554042 3.111854 3.648938 32 H 3.129744 4.454817 5.178720 6.607736 7.554660 33 H 1.081590 2.861299 3.526449 4.816832 5.837203 34 H 4.286262 2.623753 1.931512 2.535155 3.104341 35 H 4.894162 2.767990 2.165905 1.093312 2.160812 36 H 8.138220 5.719984 5.871732 4.950027 5.679523 37 H 8.608104 6.503317 6.806534 6.303172 7.046141 38 H 10.094323 8.299878 8.557973 8.275944 8.865292 39 H 8.629281 7.271661 6.968824 7.084547 7.205196 40 H 6.840962 5.127926 4.648376 4.614637 4.772268 41 H 3.862404 3.811516 2.736678 3.877047 3.824736 42 H 5.346664 6.093769 5.429759 6.175059 6.117202 43 H 4.899804 5.042318 4.687668 5.084943 5.405502 44 H 2.747934 1.091580 2.187542 2.818088 4.240466 45 H 3.314352 1.091654 2.179216 2.761390 4.184371 46 H 5.982374 4.193079 2.765706 2.163124 1.091755 47 H 6.787215 4.713365 3.502533 2.171118 1.092226 48 H 5.787527 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316093 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154593 3.757231 2.486658 3.723963 1.399860 26 C 3.861346 6.237152 5.763761 10.335514 6.785594 27 C 4.890112 7.258669 6.596396 10.621776 7.433174 28 C 6.140460 8.542982 7.946293 11.971176 8.814873 29 C 6.575290 8.973349 8.565768 12.989027 9.583417 30 C 5.852850 8.173765 7.947285 12.763699 9.096324 31 C 4.503857 6.807980 6.584595 11.500526 7.753975 32 H 6.773951 7.998774 7.095082 8.946499 7.191481 33 H 5.693384 7.603759 7.196348 11.290304 8.066558 34 H 2.520429 4.276866 3.260448 7.141412 3.854669 35 H 2.120298 4.255842 4.327323 9.806130 5.703017 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737760 2.724223 4.589513 2.159782 38 H 6.862663 5.071586 4.650640 2.671213 3.405930 39 H 6.184768 5.878037 4.636286 2.673148 3.405366 40 H 3.773057 4.023579 2.683424 4.600162 2.149239 41 H 4.929688 7.190506 6.351823 9.893574 7.003713 42 H 7.640945 10.040311 9.644298 14.015383 10.657400 43 H 6.484586 8.710015 8.627450 13.633690 9.850301 44 H 3.350844 5.077111 4.945556 9.820756 6.065278 45 H 2.564650 3.917585 3.498752 8.054249 4.423655 46 H 2.756092 4.794467 4.178825 8.560446 5.074211 47 H 2.696596 4.495760 4.397927 9.428016 5.583070 48 H 3.437422 5.712148 5.401729 10.235126 6.524622 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042884 9.093787 9.061967 7.971383 6.754748 27 C 8.751017 9.672301 9.444921 8.241383 7.146417 28 C 10.132818 11.058617 10.814651 9.593397 8.518195 29 C 10.859751 11.884547 11.769900 10.607439 9.452330 30 C 10.304327 11.425938 11.472139 10.405713 9.165796 31 C 8.940041 10.082328 10.183063 9.164772 7.896107 32 H 7.982284 8.432878 8.146397 7.365862 6.854383 33 H 9.077823 10.047919 10.109756 9.213235 8.150570 34 H 5.174308 6.057488 5.889053 4.773859 3.597160 35 H 6.796322 8.068483 8.396101 7.547154 6.170821 36 H 2.925990 4.245395 5.259719 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343115 9.149829 8.788605 7.530029 6.536133 42 H 11.939411 12.954793 12.814480 11.632923 10.497733 43 H 11.007509 12.181127 12.313538 11.296728 10.024933 44 H 7.008692 8.169682 8.492724 7.736841 6.502492 45 H 5.355992 6.449647 6.740589 6.029512 4.845885 46 H 6.431632 7.416976 7.286490 6.129546 4.898031 47 H 6.784138 7.936628 8.077151 7.109169 5.797226 48 H 7.829232 8.930203 8.920981 7.809479 6.527286 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554552 5.485328 6.280375 7.059683 7.113795 33 H 3.026876 3.487290 3.855201 3.856297 3.435118 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739969 4.020297 4.968253 5.018358 4.062286 36 H 7.287980 8.332383 9.610014 10.006601 9.160396 37 H 8.325700 9.172155 10.535235 11.145481 10.466488 38 H 10.066363 10.689623 12.075819 12.870017 12.364822 39 H 8.212276 8.300882 9.605857 10.714781 10.652822 40 H 5.947454 6.223872 7.576572 8.563081 8.369590 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975058 4.899996 4.950438 4.019819 45 H 3.456556 4.470871 5.687097 6.109394 5.412457 46 H 3.350336 3.701533 4.811689 5.527921 5.299271 47 H 4.010483 4.736437 5.665499 5.999403 5.443906 48 H 2.669621 3.181067 3.946568 4.291785 3.922666 31 32 33 34 35 31 C 0.000000 32 H 6.409403 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436318 4.886863 4.869245 0.000000 35 H 2.792339 7.124764 4.744674 3.536190 0.000000 36 H 7.799137 8.818138 8.532561 5.316167 5.198977 37 H 9.084504 8.445234 9.244983 5.701561 6.801170 38 H 11.008111 9.197413 10.888865 7.080178 8.937890 39 H 9.483526 7.405438 9.496231 5.052374 8.091737 40 H 7.155495 6.468869 7.561534 2.809139 5.629088 41 H 3.371488 5.128946 4.060097 3.180575 4.515074 42 H 3.388359 7.822339 4.617693 6.935595 6.025897 43 H 2.133850 7.911382 3.967268 6.558013 4.529551 44 H 2.788528 5.163078 2.713087 3.618790 2.592110 45 H 4.095023 4.590952 3.806558 2.511066 3.091585 46 H 4.293519 7.293234 6.157309 2.655517 3.062374 47 H 4.447102 8.529565 6.765452 3.931323 2.517693 48 H 3.119449 7.773443 5.643896 3.749549 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309663 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747396 4.295793 4.958643 2.481678 0.000000 41 H 8.267225 8.877206 10.190169 7.484704 5.566202 42 H 11.068912 12.228615 13.944408 11.701710 9.589322 43 H 9.644324 11.083459 13.086459 11.598489 9.273450 44 H 5.964822 7.004220 8.971393 8.267092 6.075280 45 H 4.824958 5.460564 7.270236 6.604333 4.538399 46 H 5.807152 6.867410 8.445304 6.357529 4.010918 47 H 5.388831 6.974150 8.871868 7.525269 5.128649 48 H 6.710668 8.108238 9.922733 8.075960 5.683214 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492622 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530347 6.492410 6.135811 4.755698 4.369861 47 H 4.901911 6.921631 6.028564 4.926375 4.844847 48 H 3.519742 5.195818 4.634693 4.446661 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367030 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922802806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000023 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2914 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2398 2227. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000096 -0.000004238 -0.000002091 2 9 -0.000001174 -0.000001817 -0.000000545 3 9 0.000002003 0.000004329 0.000001504 4 8 0.000000723 0.000001304 0.000000389 5 7 -0.000002822 0.000001079 0.000001444 6 7 -0.000002944 0.000002041 0.000001937 7 7 -0.000003963 0.000003171 0.000002833 8 7 0.000000759 -0.000001306 -0.000001034 9 7 0.000001209 0.000001494 0.000000384 10 6 -0.000003750 0.000003195 0.000002787 11 6 -0.000003536 0.000001763 0.000001895 12 6 -0.000002036 -0.000000402 0.000000422 13 6 -0.000000037 -0.000000014 -0.000000032 14 6 0.000000890 -0.000001505 -0.000000998 15 6 0.000002817 -0.000001160 -0.000001474 16 6 0.000000568 -0.000002211 -0.000001326 17 6 -0.000000055 -0.000003850 -0.000001917 18 6 0.000000345 -0.000002251 -0.000001114 19 6 0.000000839 0.000001047 -0.000000107 20 6 0.000000611 -0.000001443 -0.000000904 21 6 -0.000000153 -0.000002223 -0.000000921 22 6 0.000000213 -0.000001564 -0.000000764 23 6 0.000000943 0.000000065 -0.000000159 24 6 0.000001618 0.000000861 0.000000147 25 6 0.000001556 0.000000079 -0.000000397 26 6 0.000000274 0.000000655 0.000000243 27 6 0.000000990 0.000002263 0.000000824 28 6 0.000001151 0.000002805 0.000001052 29 6 0.000000612 0.000001855 0.000000701 30 6 -0.000000255 0.000000288 0.000000215 31 6 -0.000000326 -0.000000316 0.000000004 32 1 -0.000004050 0.000004183 0.000003322 33 1 -0.000003472 0.000001303 0.000001714 34 1 0.000000695 0.000000832 0.000000201 35 1 0.000000353 -0.000002466 -0.000001292 36 1 -0.000000252 -0.000004837 -0.000002289 37 1 -0.000000904 -0.000003402 -0.000001430 38 1 -0.000000589 -0.000002059 -0.000000902 39 1 0.000002265 0.000002135 0.000000312 40 1 0.000002022 0.000000753 -0.000000299 41 1 0.000001501 0.000003032 0.000001004 42 1 0.000000728 0.000002362 0.000000923 43 1 -0.000000724 -0.000000516 -0.000000043 44 1 -0.000002583 -0.000001266 0.000000204 45 1 -0.000002164 -0.000000835 0.000000261 46 1 0.000003429 -0.000000202 -0.000001161 47 1 0.000003491 -0.000002247 -0.000002198 48 1 0.000003086 -0.000000766 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004837 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000053 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 90 DE= -3.41D-11 DEPred=-2.50D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00271 0.00348 0.00453 0.00700 Eigenvalues --- 0.01013 0.01098 0.01290 0.01358 0.01647 Eigenvalues --- 0.01670 0.01821 0.01933 0.02100 0.02109 Eigenvalues --- 0.02153 0.02161 0.02192 0.02201 0.02202 Eigenvalues --- 0.02211 0.02220 0.02226 0.02231 0.02241 Eigenvalues --- 0.02263 0.02267 0.02278 0.02295 0.02467 Eigenvalues --- 0.02487 0.02674 0.03070 0.03584 0.04599 Eigenvalues --- 0.04945 0.05165 0.05422 0.05569 0.05675 Eigenvalues --- 0.05782 0.05931 0.06539 0.06863 0.07258 Eigenvalues --- 0.08066 0.08274 0.08466 0.09573 0.12774 Eigenvalues --- 0.15286 0.15537 0.15925 0.15971 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16033 0.16058 0.16150 0.16900 0.17675 Eigenvalues --- 0.18909 0.19756 0.21726 0.22029 0.22242 Eigenvalues --- 0.22962 0.22992 0.23479 0.23772 0.24208 Eigenvalues --- 0.24627 0.24820 0.24926 0.24962 0.24980 Eigenvalues --- 0.25245 0.25740 0.25982 0.27173 0.27937 Eigenvalues --- 0.29138 0.29352 0.29824 0.30713 0.31891 Eigenvalues --- 0.33193 0.33379 0.34339 0.34549 0.34596 Eigenvalues --- 0.34669 0.34725 0.34997 0.35390 0.35490 Eigenvalues --- 0.35527 0.35550 0.35581 0.35594 0.35720 Eigenvalues --- 0.35803 0.35916 0.36274 0.36367 0.37490 Eigenvalues --- 0.38511 0.39402 0.40416 0.42526 0.42806 Eigenvalues --- 0.43266 0.43782 0.45808 0.46035 0.46644 Eigenvalues --- 0.46933 0.47090 0.47469 0.47594 0.47999 Eigenvalues --- 0.48102 0.49259 0.50097 0.50994 0.52580 Eigenvalues --- 0.53311 0.54061 0.54706 0.57142 0.60207 Eigenvalues --- 0.64673 0.68745 1.29636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-5.14575826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61884 0.38116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 -0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.262319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963137 7.935253 6.652536 2 9 0 -2.032132 10.792550 2.892814 3 9 0 2.331553 9.568318 -0.072452 4 8 0 1.107696 8.410909 4.417664 5 7 0 1.139572 11.153891 5.063901 6 7 0 2.169567 10.877968 5.888370 7 7 0 2.735945 12.511900 4.433107 8 7 0 -0.479086 7.355674 6.488459 9 7 0 3.707028 4.240073 12.055710 10 6 0 3.099797 11.716788 5.474172 11 6 0 1.497520 12.123495 4.200592 12 6 0 -0.086634 10.387398 5.130819 13 6 0 -0.046792 9.169967 4.171862 14 6 0 -1.327747 8.298837 4.358226 15 6 0 -1.293920 7.069417 3.440530 16 6 0 -1.458084 7.853059 5.791288 17 6 0 -2.195107 7.250876 8.028206 18 6 0 -0.874507 7.014124 7.766949 19 6 0 2.935972 4.712573 11.333136 20 6 0 0.108779 6.431311 8.698236 21 6 0 -0.140754 6.387457 10.075646 22 6 0 0.780832 5.822373 10.942783 23 6 0 1.975709 5.298399 10.436266 24 6 0 2.241120 5.346038 9.063875 25 6 0 1.310377 5.910187 8.204070 26 6 0 0.049450 9.668485 2.734891 27 6 0 1.164467 9.370404 1.952917 28 6 0 1.249255 9.868025 0.661427 29 6 0 0.262436 10.663465 0.101309 30 6 0 -0.854618 10.967633 0.872843 31 6 0 -0.938853 10.468350 2.161499 32 1 0 4.072569 11.761447 5.942241 33 1 0 0.829855 12.506555 3.440773 34 1 0 1.008744 8.009130 5.298379 35 1 0 -2.196723 8.914547 4.111014 36 1 0 -2.751899 7.043260 8.929668 37 1 0 -1.053375 6.814326 10.477942 38 1 0 0.587646 5.791398 12.009060 39 1 0 3.170207 4.940055 8.680005 40 1 0 1.505391 5.945513 7.138523 41 1 0 1.961450 8.760598 2.358361 42 1 0 0.373070 11.032120 -0.911285 43 1 0 -1.659552 11.585360 0.492308 44 1 0 -0.930296 11.037347 4.891344 45 1 0 -0.179729 10.045068 6.163220 46 1 0 -0.400995 6.477155 3.649911 47 1 0 -2.177273 6.448369 3.604683 48 1 0 -1.274153 7.375564 2.392165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813152 0.000000 3 F 8.713559 5.416022 0.000000 4 O 4.668253 4.225624 4.795682 0.000000 5 N 5.451203 3.860556 5.506086 2.818259 0.000000 6 N 5.965583 5.160904 6.105147 3.062177 1.347877 7 N 7.638790 5.297474 5.397061 4.412433 2.188721 8 N 2.556041 5.210829 7.472686 2.814176 4.367593 9 N 9.345573 12.642451 13.318199 9.082518 10.162583 10 C 7.242080 5.818446 5.997595 4.001688 2.080302 11 C 6.591727 3.992511 5.048113 3.739302 1.346685 12 C 4.074666 2.992955 5.795908 2.416924 1.447609 13 C 4.022851 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884978 2.438744 3.838876 15 C 3.721954 3.834928 5.632904 2.919272 5.023957 16 C 1.735998 4.167888 7.189361 2.963320 4.262909 17 C 1.717763 6.240374 9.564614 5.028935 5.927960 18 C 2.540230 6.274854 8.846408 4.134955 5.338600 19 C 8.191042 11.527672 12.410923 8.052580 9.166294 20 C 3.985398 7.570128 9.576351 4.820782 6.047618 21 C 4.698850 8.635695 10.918519 6.137242 7.033897 22 C 6.073531 9.870027 11.737642 7.027413 7.944497 23 C 6.757352 10.156385 11.348655 6.831159 7.990508 24 C 6.293082 9.274005 10.065202 5.680260 7.137531 25 C 4.977054 7.951055 9.106346 4.542198 6.114431 26 C 5.237148 2.370959 3.619282 2.352255 2.969694 27 C 6.417413 3.622727 2.345928 2.645530 3.586038 28 C 7.574513 4.074474 1.341555 4.031444 4.587729 29 C 7.795258 3.615827 2.347506 4.941598 5.063320 30 C 6.859012 2.344670 3.606016 4.790957 4.645046 31 C 5.539290 1.354691 4.061545 3.675827 3.635073 32 H 8.040239 6.892398 6.634567 4.726618 3.121391 33 H 6.752704 3.380686 4.819863 4.219694 2.135455 34 H 4.197028 4.772955 5.746887 0.973076 3.156203 35 H 2.829442 2.244549 6.199523 3.356616 4.129591 36 H 2.454710 7.142748 10.642160 6.093038 6.854560 37 H 4.420112 8.620812 11.417225 6.629198 7.276859 38 H 6.774697 10.722906 12.777686 8.047458 8.791825 39 H 7.120375 9.736920 9.936279 5.870973 7.470705 40 H 4.915586 7.350774 8.112054 3.693157 5.618281 41 H 6.585795 4.512556 2.588095 2.256526 3.704494 42 H 8.827925 4.507056 2.584959 5.983988 6.025380 43 H 7.278120 2.555346 4.507364 5.757015 5.377799 44 H 4.105756 2.295233 6.118577 3.357970 2.080315 45 H 3.526771 3.832191 6.739246 2.715678 2.044149 46 H 4.207895 4.675087 5.556806 2.570019 5.122945 47 H 3.481066 4.404513 6.601887 3.911971 5.939083 48 H 4.617000 3.535672 4.887088 3.293599 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447699 6.414637 0.000000 9 N 9.190295 11.290270 7.630517 0.000000 10 C 1.319282 1.359562 5.732059 9.979310 0.000000 11 C 2.202630 1.318566 5.645656 11.346062 2.086793 12 C 2.430018 3.601009 3.344930 10.006777 3.469656 13 C 3.282669 4.356649 2.974081 10.027466 4.252450 14 C 4.607002 5.853982 2.479451 10.053546 5.703584 15 C 5.700239 6.844388 3.167927 10.355480 6.711073 16 C 4.724336 6.413995 1.300721 8.886789 5.983581 17 C 6.065070 8.057195 2.307928 7.753768 7.382646 18 C 5.265429 7.373969 1.381142 6.861435 6.570158 19 C 8.261051 10.415370 6.489954 1.157538 9.133090 20 C 5.649333 7.878255 2.466404 5.387165 6.875831 21 C 6.560149 8.810360 3.730928 4.830874 7.750903 22 C 7.282494 9.536673 4.876414 3.507834 8.368240 23 C 7.200870 9.415438 5.083658 2.596174 8.190340 24 C 6.378966 8.546253 4.250991 3.510430 7.362727 25 C 5.547930 7.735310 2.869657 4.834082 6.661155 26 C 3.987753 4.264528 4.440463 11.389609 4.582992 27 C 4.332524 4.299986 5.227958 11.612550 4.652983 28 C 5.402582 4.840030 6.576729 12.943885 5.477676 29 C 6.096986 5.319721 7.230977 14.001174 6.166665 30 C 5.857410 5.287001 6.687482 13.824803 6.113171 31 C 4.870281 4.779167 5.350021 12.580582 5.370577 32 H 2.098774 2.151100 6.358204 9.699442 1.080449 33 H 3.230766 2.148938 6.126441 12.281285 3.148186 34 H 3.150530 4.899680 2.014183 8.194391 4.260298 35 H 5.106713 6.113584 3.321537 10.946377 6.145232 36 H 6.940844 8.957763 3.350043 7.703748 8.247707 37 H 6.925656 9.130243 4.066798 5.637160 8.143751 38 H 8.114094 10.352556 5.836259 3.484154 9.172018 39 H 6.637267 8.692385 4.894428 3.489059 7.497095 40 H 5.131582 7.207703 2.519778 5.651058 6.214484 41 H 4.121594 4.356223 4.998773 10.840699 4.443329 42 H 7.034662 6.027889 8.306541 15.012998 6.976952 43 H 6.654325 5.975681 7.432198 14.712772 6.891128 44 H 3.260156 3.978142 4.038451 10.910355 4.128314 45 H 2.507680 4.192816 2.725480 9.139271 3.744960 46 H 5.566475 6.846308 2.972414 9.619659 6.560276 47 H 6.612987 7.848083 3.467449 10.531924 7.687567 48 H 6.029055 6.828491 4.172787 11.314927 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757625 2.549382 1.560271 0.000000 15 C 5.823533 3.914539 2.549997 1.534530 0.000000 16 C 5.431623 2.956343 2.519629 1.506444 2.483366 17 C 7.213081 4.762171 4.813476 3.913986 4.678871 18 C 6.667165 4.353034 4.272871 3.670874 4.347053 19 C 10.385764 8.933562 8.947016 8.926924 9.259586 20 C 7.386363 5.330598 5.292684 4.938315 5.478888 21 C 8.372713 6.360327 6.527316 6.144202 6.769019 22 C 9.256075 7.441161 7.598468 7.344071 7.883115 23 C 9.257118 7.635374 7.636904 7.540426 7.922581 24 C 8.374866 6.804607 6.617308 6.602951 6.862109 25 C 7.393785 5.607310 5.359736 5.239834 5.551349 26 C 3.205037 2.505160 1.524030 2.531368 3.009606 27 C 3.569661 3.563509 2.535950 3.625589 3.681195 28 C 4.204102 4.693593 3.806596 4.771751 4.692905 29 C 4.523411 5.049162 4.346903 5.122645 5.146827 30 C 4.235858 4.365414 3.842878 4.415225 4.688507 31 C 3.582363 3.090258 2.554042 3.111854 3.648937 32 H 3.129744 4.454817 5.178721 6.607737 7.554662 33 H 1.081590 2.861299 3.526445 4.816830 5.837198 34 H 4.286262 2.623755 1.931512 2.535155 3.104339 35 H 4.894161 2.767990 2.165905 1.093312 2.160812 36 H 8.138213 5.719978 5.871729 4.950027 5.679527 37 H 8.608104 6.503318 6.806533 6.303172 7.046140 38 H 10.094330 8.299883 8.557974 8.275944 8.865288 39 H 8.629300 7.271676 6.968830 7.084545 7.205185 40 H 6.840977 5.127939 4.648382 4.614635 4.772258 41 H 3.862399 3.811516 2.736678 3.877048 3.824737 42 H 5.346660 6.093769 5.429759 6.175059 6.117203 43 H 4.899803 5.042318 4.687668 5.084943 5.405501 44 H 2.747935 1.091580 2.187542 2.818088 4.240466 45 H 3.314352 1.091654 2.179216 2.761390 4.184371 46 H 5.982371 4.193079 2.765706 2.163124 1.091755 47 H 6.787213 4.713365 3.502533 2.171118 1.092226 48 H 5.787524 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502236 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316093 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937724 3.764526 2.456348 2.420410 25 C 4.154593 3.757232 2.486658 3.723963 1.399860 26 C 3.861346 6.237151 5.763761 10.335516 6.785595 27 C 4.890112 7.258668 6.596396 10.621776 7.433174 28 C 6.140460 8.542981 7.946292 11.971177 8.814873 29 C 6.575290 8.973348 8.565768 12.989028 9.583418 30 C 5.852849 8.173764 7.947285 12.763702 9.096325 31 C 4.503856 6.807978 6.584596 11.500530 7.753977 32 H 6.773951 7.998767 7.095083 8.946521 7.191488 33 H 5.693382 7.603755 7.196349 11.290318 8.066564 34 H 2.520428 4.276864 3.260447 7.141414 3.854670 35 H 2.120298 4.255842 4.327323 9.806131 5.703017 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817414 2.737760 2.724223 4.589512 2.159782 38 H 6.862663 5.071586 4.650640 2.671212 3.405930 39 H 6.184767 5.878037 4.636285 2.673148 3.405366 40 H 3.773056 4.023579 2.683424 4.600162 2.149239 41 H 4.929688 7.190505 6.351823 9.893573 7.003712 42 H 7.640945 10.040310 9.644298 14.015384 10.657400 43 H 6.484586 8.710013 8.627451 13.633694 9.850303 44 H 3.350843 5.077107 4.945558 9.820768 6.065284 45 H 2.564650 3.917580 3.498755 8.054262 4.423662 46 H 2.756092 4.794470 4.178822 8.560435 5.074205 47 H 2.696596 4.495764 4.397925 9.428004 5.583064 48 H 3.437422 5.712150 5.401728 10.235118 6.524618 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042885 9.093788 9.061970 7.971386 6.754751 27 C 8.751017 9.672300 9.444921 8.241385 7.146419 28 C 10.132817 11.058616 10.814651 9.593398 8.518197 29 C 10.859751 11.884548 11.769901 10.607441 9.452331 30 C 10.304329 11.425940 11.472141 10.405716 9.165798 31 C 8.940043 10.082330 10.183066 9.164775 7.896110 32 H 7.982286 8.432886 8.146415 7.365886 6.854402 33 H 9.077828 10.047927 10.109768 9.213248 8.150580 34 H 5.174306 6.057487 5.889055 4.773863 3.597163 35 H 6.796324 8.068484 8.396102 7.547154 6.170821 36 H 2.925990 4.245396 5.259720 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343113 9.149827 8.788605 7.530030 6.536134 42 H 11.939411 12.954793 12.814481 11.632925 10.497735 43 H 11.007511 12.181130 12.313541 11.296731 10.024936 44 H 7.008697 8.169689 8.492735 7.736853 6.502503 45 H 5.355997 6.449655 6.740601 6.029527 4.845898 46 H 6.431628 7.416970 7.286481 6.129535 4.898021 47 H 6.784134 7.936622 8.077141 7.109156 5.797215 48 H 7.829229 8.930198 8.920974 7.809470 6.527278 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554554 5.485331 6.280378 7.059686 7.113798 33 H 3.026869 3.487280 3.855191 3.856289 3.435112 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739969 4.020297 4.968253 5.018358 4.062286 36 H 7.287978 8.332381 9.610012 10.006599 9.160394 37 H 8.325700 9.172154 10.535233 11.145481 10.466489 38 H 10.066363 10.689622 12.075818 12.870017 12.364824 39 H 8.212280 8.300885 9.605859 10.714783 10.652825 40 H 5.947458 6.223874 7.576574 8.563083 8.369592 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975058 4.899996 4.950438 4.019819 45 H 3.456556 4.470871 5.687097 6.109394 5.412458 46 H 3.350335 3.701533 4.811690 5.527921 5.299271 47 H 4.010484 4.736437 5.665500 5.999404 5.443906 48 H 2.669621 3.181068 3.946569 4.291786 3.922666 31 32 33 34 35 31 C 0.000000 32 H 6.409405 0.000000 33 H 2.986494 4.162658 0.000000 34 H 4.436318 4.886867 4.869243 0.000000 35 H 2.792338 7.124764 4.744673 3.536189 0.000000 36 H 7.799134 8.818128 8.532556 5.316164 5.198977 37 H 9.084505 8.445229 9.244986 5.701558 6.801172 38 H 11.008113 9.197417 10.888872 7.080177 8.937891 39 H 9.483530 7.405471 9.496247 5.052379 8.091736 40 H 7.155498 6.468894 7.561545 2.809146 5.629087 41 H 3.371488 5.128949 4.060088 3.180575 4.515074 42 H 3.388359 7.822342 4.617686 6.935595 6.025898 43 H 2.133850 7.911384 3.967265 6.558014 4.529551 44 H 2.788528 5.163077 2.713090 3.618792 2.592110 45 H 4.095023 4.590951 3.806559 2.511069 3.091585 46 H 4.293518 7.293236 6.157303 2.655514 3.062374 47 H 4.447101 8.529566 6.765448 3.931320 2.517694 48 H 3.119449 7.773446 5.643890 3.749547 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309663 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747396 4.295794 4.958643 2.481678 0.000000 41 H 8.267224 8.877203 10.190166 7.484706 5.566205 42 H 11.068911 12.228615 13.944408 11.701712 9.589323 43 H 9.644322 11.083461 13.086462 11.598492 9.273452 44 H 5.964816 7.004222 8.971400 8.267106 6.075291 45 H 4.824950 5.460565 7.270242 6.604350 4.538414 46 H 5.807156 6.867408 8.445298 6.357515 4.010905 47 H 5.388837 6.974150 8.871863 7.525253 5.128635 48 H 6.710671 8.108238 9.922729 8.075950 5.683205 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947209 4.492622 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530348 6.492410 6.135811 4.755698 4.369861 47 H 4.901912 6.921632 6.028564 4.926375 4.844847 48 H 3.519743 5.195818 4.634692 4.446661 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367030 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0921975749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000010 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 4.22D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3087 1618. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 -0.000004358 -0.000002143 2 9 -0.000001156 -0.000001788 -0.000000528 3 9 0.000001986 0.000004306 0.000001496 4 8 0.000000717 0.000001253 0.000000390 5 7 -0.000002820 0.000001113 0.000001396 6 7 -0.000002959 0.000001938 0.000001866 7 7 -0.000003981 0.000003119 0.000002815 8 7 0.000000786 -0.000001209 -0.000000800 9 7 0.000001219 0.000001559 0.000000398 10 6 -0.000003681 0.000003242 0.000002742 11 6 -0.000003573 0.000001843 0.000002061 12 6 -0.000002034 -0.000000392 0.000000435 13 6 -0.000000046 0.000000012 0.000000016 14 6 0.000000945 -0.000001475 -0.000001033 15 6 0.000002849 -0.000001168 -0.000001459 16 6 0.000000712 -0.000002194 -0.000001229 17 6 0.000000052 -0.000003928 -0.000001928 18 6 0.000000436 -0.000002257 -0.000001271 19 6 0.000001145 0.000000804 0.000000172 20 6 0.000000565 -0.000001452 -0.000000890 21 6 -0.000000199 -0.000002218 -0.000001104 22 6 -0.000000055 -0.000001474 -0.000000690 23 6 0.000000861 0.000000141 -0.000000237 24 6 0.000001666 0.000000943 -0.000000149 25 6 0.000001404 0.000000163 -0.000000407 26 6 0.000000231 0.000000640 0.000000243 27 6 0.000001026 0.000002224 0.000000771 28 6 0.000001116 0.000002832 0.000001048 29 6 0.000000617 0.000001853 0.000000730 30 6 -0.000000204 0.000000299 0.000000215 31 6 -0.000000379 -0.000000284 -0.000000045 32 1 -0.000004030 0.000004154 0.000003308 33 1 -0.000003478 0.000001326 0.000001746 34 1 0.000000663 0.000000844 0.000000194 35 1 0.000000322 -0.000002437 -0.000001306 36 1 -0.000000267 -0.000004862 -0.000002306 37 1 -0.000000896 -0.000003455 -0.000001428 38 1 -0.000000584 -0.000002099 -0.000000832 39 1 0.000002349 0.000002147 0.000000326 40 1 0.000002044 0.000000767 -0.000000248 41 1 0.000001495 0.000003003 0.000001004 42 1 0.000000729 0.000002364 0.000000938 43 1 -0.000000704 -0.000000503 -0.000000028 44 1 -0.000002587 -0.000001269 0.000000196 45 1 -0.000002168 -0.000000855 0.000000247 46 1 0.000003420 -0.000000198 -0.000001162 47 1 0.000003463 -0.000002260 -0.000002192 48 1 0.000003084 -0.000000754 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004862 RMS 0.000001837 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 0.000000067 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 91 DE= -1.82D-12 DEPred=-8.26D-12 R= 2.20D-01 Trust test= 2.20D-01 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00288 0.00320 0.00392 0.00695 Eigenvalues --- 0.01001 0.01088 0.01287 0.01414 0.01644 Eigenvalues --- 0.01702 0.01824 0.01941 0.02100 0.02105 Eigenvalues --- 0.02153 0.02161 0.02191 0.02200 0.02205 Eigenvalues --- 0.02210 0.02220 0.02227 0.02231 0.02240 Eigenvalues --- 0.02257 0.02266 0.02280 0.02289 0.02468 Eigenvalues --- 0.02488 0.02744 0.03067 0.03607 0.04563 Eigenvalues --- 0.04939 0.05059 0.05422 0.05568 0.05675 Eigenvalues --- 0.05778 0.05949 0.06535 0.06962 0.07211 Eigenvalues --- 0.08207 0.08272 0.08540 0.09574 0.12722 Eigenvalues --- 0.15037 0.15400 0.15929 0.15953 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16008 Eigenvalues --- 0.16023 0.16046 0.16176 0.16933 0.17374 Eigenvalues --- 0.18912 0.19996 0.21796 0.21937 0.22041 Eigenvalues --- 0.22729 0.22963 0.23476 0.23799 0.24168 Eigenvalues --- 0.24632 0.24816 0.24903 0.24979 0.24995 Eigenvalues --- 0.25192 0.25752 0.25992 0.26952 0.27787 Eigenvalues --- 0.29193 0.29370 0.30127 0.30790 0.31903 Eigenvalues --- 0.33241 0.33565 0.34173 0.34545 0.34580 Eigenvalues --- 0.34659 0.34727 0.35007 0.35386 0.35491 Eigenvalues --- 0.35523 0.35546 0.35579 0.35588 0.35723 Eigenvalues --- 0.35835 0.35914 0.36249 0.36397 0.37564 Eigenvalues --- 0.38578 0.39282 0.40518 0.42527 0.42833 Eigenvalues --- 0.43167 0.43692 0.45804 0.45924 0.46649 Eigenvalues --- 0.46928 0.47137 0.47461 0.47691 0.47949 Eigenvalues --- 0.48098 0.49435 0.50223 0.51020 0.52525 Eigenvalues --- 0.53119 0.54069 0.54650 0.57204 0.60096 Eigenvalues --- 0.64664 0.68377 1.29627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.16195983D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35231 0.64769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 -0.00000 0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R26 2.06312 0.00000 -0.00000 0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 -0.00000 0.00000 0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 -0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 -0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 0.00000 -0.00000 0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 0.00000 -0.00000 0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 -0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 0.00000 1.90528 A21 1.91512 -0.00000 0.00000 -0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 0.00000 0.00000 -0.00000 0.00000 1.86515 A24 1.92140 0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 -0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 -0.00000 0.00000 1.88714 A30 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91080 0.00000 -0.00000 0.00000 -0.00000 1.91080 A32 1.88912 -0.00000 -0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 -0.00000 0.00000 0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 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2.08741 A55 2.10433 0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 -0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 -0.00000 0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A59 2.09945 -0.00000 -0.00000 0.00000 0.00000 2.09945 A60 2.08838 -0.00000 -0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 -0.00000 0.00000 0.00000 2.09128 A62 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 -0.00000 0.00000 2.08217 A65 2.09666 0.00000 -0.00000 0.00000 0.00000 2.09666 A66 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 0.00000 -0.00000 0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 -0.00000 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-0.93944 D7 -3.03586 0.00000 -0.00000 0.00000 -0.00000 -3.03586 D8 0.00764 -0.00000 -0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D11 3.13805 0.00000 0.00000 -0.00000 0.00000 3.13805 D12 -3.07451 0.00000 -0.00000 0.00000 0.00000 -3.07451 D13 0.07309 0.00000 -0.00000 0.00000 0.00000 0.07309 D14 -1.58500 0.00000 0.00000 -0.00000 0.00000 -1.58500 D15 2.56039 0.00000 0.00000 -0.00000 0.00000 2.56039 D16 0.50611 0.00000 0.00000 -0.00000 0.00000 0.50611 D17 1.47264 0.00000 0.00000 -0.00000 0.00000 1.47265 D18 -0.66515 0.00000 0.00000 -0.00000 0.00000 -0.66515 D19 -2.71943 0.00000 0.00000 -0.00000 0.00000 -2.71943 D20 -0.00356 0.00000 0.00000 -0.00000 -0.00000 -0.00356 D21 3.13140 0.00000 0.00000 -0.00000 0.00000 3.13140 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13675 -0.00000 0.00000 0.00000 0.00000 -3.13675 D24 0.00676 -0.00000 -0.00000 -0.00000 -0.00000 0.00676 D25 -3.14114 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0.00000 -0.00000 -0.00000 -0.01257 D80 3.10886 0.00000 -0.00000 -0.00000 -0.00000 3.10886 D81 -3.13032 -0.00000 -0.00000 0.00000 -0.00000 -3.13032 D82 0.00431 -0.00000 -0.00000 0.00000 -0.00000 0.00431 D83 0.00919 -0.00000 -0.00000 0.00000 -0.00000 0.00919 D84 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D85 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D86 3.13877 -0.00000 -0.00000 0.00000 -0.00000 3.13877 D87 -3.11464 0.00000 0.00000 0.00000 0.00000 -3.11464 D88 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D89 3.14008 -0.00000 -0.00000 0.00000 -0.00000 3.14008 D90 0.00207 -0.00000 -0.00000 0.00000 -0.00000 0.00207 D91 0.00822 -0.00000 -0.00000 0.00000 0.00000 0.00822 D92 -3.12978 -0.00000 0.00000 0.00000 0.00000 -3.12978 D93 3.13979 0.00000 0.00000 -0.00000 0.00000 3.13979 D94 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D95 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D96 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13900 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D100 0.00389 -0.00000 -0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 -0.00000 -0.00000 0.00000 0.00000 -3.10787 D102 0.02456 0.00000 -0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 -0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 -0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 0.00000 0.00198 D111 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D118 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D123 -0.01023 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 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=-7.786635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963140 7.935244 6.652533 2 9 0 -2.032131 10.792554 2.892816 3 9 0 2.331551 9.568318 -0.072453 4 8 0 1.107694 8.410906 4.417662 5 7 0 1.139575 11.153886 5.063903 6 7 0 2.169570 10.877960 5.888371 7 7 0 2.735950 12.511894 4.433110 8 7 0 -0.479086 7.355675 6.488458 9 7 0 3.707032 4.240086 12.055713 10 6 0 3.099801 11.716779 5.474173 11 6 0 1.497524 12.123492 4.200596 12 6 0 -0.086633 10.387396 5.130820 13 6 0 -0.046793 9.169966 4.171861 14 6 0 -1.327749 8.298837 4.358225 15 6 0 -1.293924 7.069418 3.440528 16 6 0 -1.458085 7.853058 5.791287 17 6 0 -2.195109 7.250868 8.028202 18 6 0 -0.874508 7.014122 7.766948 19 6 0 2.935975 4.712582 11.333138 20 6 0 0.108779 6.431311 8.698235 21 6 0 -0.140756 6.387457 10.075644 22 6 0 0.780831 5.822375 10.942783 23 6 0 1.975710 5.298405 10.436267 24 6 0 2.241123 5.346046 9.063876 25 6 0 1.310379 5.910192 8.204070 26 6 0 0.049449 9.668485 2.734891 27 6 0 1.164465 9.370403 1.952916 28 6 0 1.249254 9.868025 0.661427 29 6 0 0.262435 10.663468 0.101310 30 6 0 -0.854618 10.967636 0.872844 31 6 0 -0.938853 10.468353 2.161500 32 1 0 4.072574 11.761435 5.942242 33 1 0 0.829859 12.506555 3.440779 34 1 0 1.008743 8.009127 5.298377 35 1 0 -2.196724 8.914548 4.111015 36 1 0 -2.751902 7.043249 8.929664 37 1 0 -1.053379 6.814323 10.477940 38 1 0 0.587644 5.791399 12.009060 39 1 0 3.170212 4.940066 8.680007 40 1 0 1.505394 5.945519 7.138523 41 1 0 1.961447 8.760596 2.358358 42 1 0 0.373070 11.032124 -0.911284 43 1 0 -1.659551 11.585365 0.492311 44 1 0 -0.930294 11.037347 4.891346 45 1 0 -0.179729 10.045065 6.163221 46 1 0 -0.400999 6.477155 3.649907 47 1 0 -2.177277 6.448371 3.604681 48 1 0 -1.274158 7.375566 2.392163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813156 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668254 4.225624 4.795682 0.000000 5 N 5.451209 3.860557 5.506087 2.818259 0.000000 6 N 5.965588 5.160904 6.105147 3.062176 1.347877 7 N 7.638795 5.297475 5.397062 4.412432 2.188721 8 N 2.556041 5.210828 7.472685 2.814175 4.367589 9 N 9.345573 12.642448 13.318198 9.082517 10.162572 10 C 7.242085 5.818447 5.997596 4.001687 2.080302 11 C 6.591733 3.992512 5.048116 3.739302 1.346685 12 C 4.074672 2.992955 5.795908 2.416924 1.447609 13 C 4.022854 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884978 2.438744 3.838876 15 C 3.721950 3.834929 5.632903 2.919272 5.023957 16 C 1.735998 4.167889 7.189360 2.963319 4.262909 17 C 1.717763 6.240376 9.564614 5.028936 5.927963 18 C 2.540230 6.274855 8.846408 4.134954 5.338598 19 C 8.191042 11.527670 12.410923 8.052578 9.166284 20 C 3.985398 7.570127 9.576351 4.820781 6.047613 21 C 4.698850 8.635694 10.918519 6.137242 7.033893 22 C 6.073531 9.870025 11.737642 7.027413 7.944491 23 C 6.757352 10.156383 11.348655 6.831158 7.990499 24 C 6.293082 9.274003 10.065201 5.680258 7.137521 25 C 4.977054 7.951054 9.106345 4.542196 6.114422 26 C 5.237150 2.370959 3.619282 2.352255 2.969695 27 C 6.417414 3.622727 2.345928 2.645530 3.586039 28 C 7.574514 4.074474 1.341556 4.031444 4.587730 29 C 7.795260 3.615827 2.347506 4.941599 5.063321 30 C 6.859014 2.344670 3.606016 4.790957 4.645047 31 C 5.539292 1.354691 4.061545 3.675827 3.635074 32 H 8.040244 6.892398 6.634568 4.726617 3.121391 33 H 6.752710 3.380688 4.819867 4.219696 2.135455 34 H 4.197029 4.772955 5.746887 0.973076 3.156201 35 H 2.829443 2.244550 6.199524 3.356616 4.129591 36 H 2.454710 7.142751 10.642160 6.093039 6.854563 37 H 4.420112 8.620811 11.417225 6.629199 7.276857 38 H 6.774697 10.722904 12.777687 8.047459 8.791820 39 H 7.120375 9.736917 9.936278 5.870970 7.470693 40 H 4.915587 7.350773 8.112052 3.693154 5.618271 41 H 6.585795 4.512556 2.588095 2.256526 3.704495 42 H 8.827926 4.507056 2.584959 5.983988 6.025381 43 H 7.278123 2.555346 4.507364 5.757015 5.377800 44 H 4.105763 2.295232 6.118576 3.357970 2.080315 45 H 3.526777 3.832190 6.739246 2.715678 2.044149 46 H 4.207891 4.675087 5.556805 2.570019 5.122945 47 H 3.481059 4.404514 6.601887 3.911971 5.939083 48 H 4.616996 3.535673 4.887088 3.293599 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447694 6.414633 0.000000 9 N 9.190281 11.290256 7.630518 0.000000 10 C 1.319282 1.359562 5.732054 9.979295 0.000000 11 C 2.202630 1.318566 5.645652 11.346051 2.086793 12 C 2.430019 3.601009 3.344926 10.006770 3.469656 13 C 3.282669 4.356649 2.974080 10.027464 4.252450 14 C 4.607001 5.853982 2.479451 10.053546 5.703583 15 C 5.700238 6.844388 3.167930 10.355485 6.711072 16 C 4.724335 6.413995 1.300721 8.886789 5.983580 17 C 6.065072 8.057197 2.307928 7.753767 7.382648 18 C 5.265426 7.373967 1.381142 6.861435 6.570155 19 C 8.261038 10.415357 6.489954 1.157538 9.133076 20 C 5.649326 7.878249 2.466404 5.387165 6.875824 21 C 6.560144 8.810355 3.730928 4.830874 7.750898 22 C 7.282487 9.536666 4.876414 3.507834 8.368232 23 C 7.200859 9.415427 5.083658 2.596174 8.190328 24 C 6.378952 8.546240 4.250991 3.510430 7.362712 25 C 5.547919 7.735300 2.869657 4.834082 6.661143 26 C 3.987753 4.264529 4.440463 11.389607 4.582992 27 C 4.332525 4.299988 5.227957 11.612549 4.652984 28 C 5.402582 4.840032 6.576729 12.943884 5.477677 29 C 6.096987 5.319723 7.230976 14.001173 6.166666 30 C 5.857410 5.287003 6.687482 13.824801 6.113172 31 C 4.870281 4.779169 5.350020 12.580580 5.370577 32 H 2.098774 2.151100 6.358199 9.699425 1.080449 33 H 3.230766 2.148938 6.126439 12.281275 3.148186 34 H 3.150526 4.899677 2.014182 8.194390 4.260294 35 H 5.106712 6.113585 3.321536 10.946376 6.145232 36 H 6.940847 8.957767 3.350043 7.703747 8.247710 37 H 6.925655 9.130241 4.066797 5.637160 8.143750 38 H 8.114088 10.352549 5.836259 3.484154 9.172012 39 H 6.637251 8.692369 4.894428 3.489059 7.497077 40 H 5.131568 7.207691 2.519779 5.651058 6.214470 41 H 4.121593 4.356224 4.998773 10.840699 4.443329 42 H 7.034663 6.027891 8.306541 15.012997 6.976954 43 H 6.654326 5.975683 7.432198 14.712770 6.891129 44 H 3.260156 3.978142 4.038449 10.910348 4.128314 45 H 2.507680 4.192816 2.725475 9.139264 3.744960 46 H 5.566474 6.846308 2.972417 9.619666 6.560275 47 H 6.612986 7.848083 3.467452 10.531930 7.687566 48 H 6.029054 6.828492 4.172789 11.314932 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757625 2.549381 1.560270 0.000000 15 C 5.823534 3.914538 2.549997 1.534530 0.000000 16 C 5.431624 2.956343 2.519629 1.506444 2.483366 17 C 7.213084 4.762174 4.813478 3.913986 4.678869 18 C 6.667163 4.353033 4.272871 3.670874 4.347054 19 C 10.385754 8.933555 8.947014 8.926924 9.259590 20 C 7.386359 5.330595 5.292683 4.938315 5.478890 21 C 8.372709 6.360325 6.527315 6.144202 6.769020 22 C 9.256069 7.441157 7.598467 7.344071 7.883118 23 C 9.257109 7.635368 7.636902 7.540426 7.922585 24 C 8.374856 6.804600 6.617305 6.602952 6.862114 25 C 7.393777 5.607305 5.359734 5.239835 5.551354 26 C 3.205039 2.505160 1.524030 2.531368 3.009605 27 C 3.569663 3.563509 2.535950 3.625589 3.681195 28 C 4.204104 4.693593 3.806596 4.771751 4.692905 29 C 4.523413 5.049162 4.346903 5.122645 5.146827 30 C 4.235860 4.365414 3.842878 4.415226 4.688507 31 C 3.582364 3.090258 2.554042 3.111854 3.648938 32 H 3.129744 4.454817 5.178720 6.607736 7.554660 33 H 1.081590 2.861299 3.526447 4.816831 5.837200 34 H 4.286260 2.623754 1.931512 2.535155 3.104340 35 H 4.894162 2.767990 2.165905 1.093312 2.160812 36 H 8.138217 5.719981 5.871731 4.950027 5.679524 37 H 8.608103 6.503317 6.806533 6.303172 7.046141 38 H 10.094324 8.299880 8.557973 8.275944 8.865290 39 H 8.629288 7.271668 6.968827 7.084546 7.205191 40 H 6.840967 5.127932 4.648379 4.614636 4.772263 41 H 3.862401 3.811516 2.736678 3.877047 3.824737 42 H 5.346663 6.093769 5.429759 6.175059 6.117203 43 H 4.899805 5.042318 4.687668 5.084943 5.405502 44 H 2.747935 1.091580 2.187542 2.818088 4.240467 45 H 3.314352 1.091654 2.179216 2.761389 4.184371 46 H 5.982372 4.193078 2.765706 2.163124 1.091755 47 H 6.787214 4.713365 3.502533 2.171118 1.092226 48 H 5.787526 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316093 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937724 3.764526 2.456348 2.420410 25 C 4.154593 3.757231 2.486658 3.723963 1.399860 26 C 3.861346 6.237152 5.763761 10.335514 6.785594 27 C 4.890112 7.258669 6.596396 10.621775 7.433173 28 C 6.140460 8.542982 7.946292 11.971176 8.814873 29 C 6.575290 8.973349 8.565768 12.989027 9.583418 30 C 5.852850 8.173765 7.947285 12.763700 9.096325 31 C 4.503857 6.807980 6.584596 11.500527 7.753976 32 H 6.773949 7.998768 7.095080 8.946504 7.191481 33 H 5.693383 7.603758 7.196348 11.290308 8.066560 34 H 2.520428 4.276865 3.260447 7.141413 3.854669 35 H 2.120298 4.255842 4.327323 9.806130 5.703017 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737760 2.724223 4.589512 2.159782 38 H 6.862663 5.071586 4.650640 2.671212 3.405930 39 H 6.184768 5.878037 4.636285 2.673148 3.405366 40 H 3.773057 4.023579 2.683424 4.600162 2.149239 41 H 4.929688 7.190506 6.351823 9.893573 7.003712 42 H 7.640945 10.040311 9.644299 14.015383 10.657400 43 H 6.484586 8.710015 8.627451 13.633691 9.850302 44 H 3.350844 5.077111 4.945558 9.820762 6.065282 45 H 2.564649 3.917583 3.498754 8.054255 4.423658 46 H 2.756092 4.794469 4.178824 8.560441 5.074208 47 H 2.696596 4.495761 4.397926 9.428010 5.583067 48 H 3.437422 5.712149 5.401729 10.235123 6.524621 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042884 9.093788 9.061968 7.971384 6.754749 27 C 8.751017 9.672300 9.444921 8.241383 7.146418 28 C 10.132817 11.058616 10.814651 9.593397 8.518196 29 C 10.859751 11.884547 11.769900 10.607440 9.452331 30 C 10.304328 11.425938 11.472140 10.405714 9.165797 31 C 8.940042 10.082329 10.183064 9.164773 7.896109 32 H 7.982281 8.432877 8.146401 7.365869 6.854388 33 H 9.077825 10.047922 10.109760 9.213239 8.150574 34 H 5.174307 6.057487 5.889054 4.773861 3.597161 35 H 6.796323 8.068484 8.396101 7.547154 6.170821 36 H 2.925990 4.245395 5.259719 5.275301 4.279303 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343114 9.149827 8.788604 7.530029 6.536133 42 H 11.939411 12.954792 12.814480 11.632924 10.497734 43 H 11.007510 12.181128 12.313539 11.296729 10.024935 44 H 7.008695 8.169686 8.492730 7.736847 6.502498 45 H 5.355995 6.449651 6.740595 6.029520 4.845892 46 H 6.431631 7.416974 7.286486 6.129542 4.898027 47 H 6.784136 7.936625 8.077146 7.109163 5.797220 48 H 7.829230 8.930201 8.920978 7.809475 6.527283 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554554 5.485331 6.280378 7.059687 7.113799 33 H 3.026872 3.487283 3.855195 3.856293 3.435116 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739970 4.020297 4.968253 5.018359 4.062286 36 H 7.287979 8.332382 9.610013 10.006601 9.160396 37 H 8.325700 9.172154 10.535234 11.145481 10.466488 38 H 10.066363 10.689622 12.075818 12.870017 12.364823 39 H 8.212278 8.300883 9.605857 10.714781 10.652823 40 H 5.947456 6.223873 7.576572 8.563082 8.369591 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950438 4.019818 45 H 3.456556 4.470871 5.687097 6.109394 5.412457 46 H 3.350335 3.701532 4.811689 5.527920 5.299270 47 H 4.010484 4.736437 5.665500 5.999404 5.443906 48 H 2.669621 3.181068 3.946569 4.291786 3.922667 31 32 33 34 35 31 C 0.000000 32 H 6.409405 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436318 4.886864 4.869243 0.000000 35 H 2.792339 7.124764 4.744674 3.536189 0.000000 36 H 7.799136 8.818131 8.532560 5.316165 5.198977 37 H 9.084505 8.445228 9.244984 5.701559 6.801171 38 H 11.008112 9.197410 10.888867 7.080177 8.937890 39 H 9.483528 7.405450 9.496237 5.052376 8.091737 40 H 7.155497 6.468878 7.561538 2.809143 5.629087 41 H 3.371487 5.128949 4.060090 3.180575 4.515074 42 H 3.388359 7.822343 4.617689 6.935595 6.025898 43 H 2.133850 7.911385 3.967268 6.558013 4.529552 44 H 2.788527 5.163078 2.713089 3.618791 2.592110 45 H 4.095023 4.590951 3.806558 2.511068 3.091584 46 H 4.293518 7.293235 6.157305 2.655516 3.062374 47 H 4.447102 8.529565 6.765450 3.931322 2.517694 48 H 3.119449 7.773445 5.643893 3.749549 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309663 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747395 4.295793 4.958643 2.481678 0.000000 41 H 8.267224 8.877204 10.190167 7.484704 5.566203 42 H 11.068912 12.228615 13.944408 11.701710 9.589322 43 H 9.644324 11.083460 13.086460 11.598490 9.273451 44 H 5.964821 7.004221 8.971397 8.267099 6.075286 45 H 4.824954 5.460564 7.270239 6.604341 4.538407 46 H 5.807154 6.867409 8.445301 6.357523 4.010912 47 H 5.388833 6.974149 8.871865 7.525261 5.128642 48 H 6.710669 8.108238 9.922731 8.075956 5.683210 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947209 4.492622 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530347 6.492409 6.135811 4.755698 4.369861 47 H 4.901912 6.921632 6.028565 4.926375 4.844846 48 H 3.519743 5.195819 4.634693 4.446661 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367030 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922676536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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 3.55D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3467 3391. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2582 483. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 2 cycles NFock= 2 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 -0.000000078 -0.000004218 -0.000002093 2 9 -0.000001179 -0.000001821 -0.000000535 3 9 0.000001975 0.000004330 0.000001525 4 8 0.000000736 0.000001305 0.000000384 5 7 -0.000002799 0.000001074 0.000001434 6 7 -0.000003016 0.000002012 0.000001904 7 7 -0.000004002 0.000003177 0.000002848 8 7 0.000000744 -0.000001320 -0.000000798 9 7 0.000001201 0.000001508 0.000000376 10 6 -0.000003727 0.000003220 0.000002737 11 6 -0.000003487 0.000001749 0.000001942 12 6 -0.000001982 -0.000000348 0.000000444 13 6 -0.000000012 -0.000000028 0.000000001 14 6 0.000000886 -0.000001509 -0.000001057 15 6 0.000002836 -0.000001161 -0.000001466 16 6 0.000000681 -0.000002262 -0.000001245 17 6 0.000000070 -0.000003924 -0.000001920 18 6 0.000000473 -0.000002224 -0.000001282 19 6 0.000001274 0.000000773 0.000000302 20 6 0.000000567 -0.000001433 -0.000000887 21 6 -0.000000189 -0.000002184 -0.000001143 22 6 -0.000000179 -0.000001394 -0.000000653 23 6 0.000000829 0.000000137 -0.000000291 24 6 0.000001659 0.000000912 -0.000000278 25 6 0.000001367 0.000000180 -0.000000409 26 6 0.000000243 0.000000659 0.000000268 27 6 0.000001032 0.000002252 0.000000779 28 6 0.000001163 0.000002815 0.000001015 29 6 0.000000593 0.000001847 0.000000737 30 6 -0.000000221 0.000000281 0.000000195 31 6 -0.000000365 -0.000000276 -0.000000032 32 1 -0.000004045 0.000004174 0.000003320 33 1 -0.000003482 0.000001306 0.000001716 34 1 0.000000678 0.000000831 0.000000209 35 1 0.000000320 -0.000002444 -0.000001310 36 1 -0.000000269 -0.000004846 -0.000002307 37 1 -0.000000868 -0.000003441 -0.000001414 38 1 -0.000000568 -0.000002095 -0.000000797 39 1 0.000002362 0.000002103 0.000000328 40 1 0.000002044 0.000000747 -0.000000234 41 1 0.000001506 0.000003018 0.000001017 42 1 0.000000730 0.000002358 0.000000933 43 1 -0.000000714 -0.000000519 -0.000000033 44 1 -0.000002602 -0.000001263 0.000000198 45 1 -0.000002173 -0.000000858 0.000000261 46 1 0.000003425 -0.000000199 -0.000001157 47 1 0.000003480 -0.000002246 -0.000002192 48 1 0.000003086 -0.000000755 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004846 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000035 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 92 DE= -3.27D-11 DEPred=-7.79D-12 R= 4.20D+00 Trust test= 4.20D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00268 0.00335 0.00420 0.00701 Eigenvalues --- 0.01012 0.01104 0.01286 0.01350 0.01645 Eigenvalues --- 0.01671 0.01820 0.01932 0.02100 0.02108 Eigenvalues --- 0.02153 0.02161 0.02192 0.02200 0.02202 Eigenvalues --- 0.02211 0.02219 0.02226 0.02231 0.02240 Eigenvalues --- 0.02261 0.02267 0.02278 0.02292 0.02468 Eigenvalues --- 0.02487 0.02672 0.03073 0.03589 0.04593 Eigenvalues --- 0.04948 0.05132 0.05408 0.05570 0.05674 Eigenvalues --- 0.05780 0.05936 0.06537 0.06887 0.07270 Eigenvalues --- 0.08101 0.08272 0.08489 0.09570 0.12765 Eigenvalues --- 0.15278 0.15549 0.15926 0.15968 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16024 0.16051 0.16134 0.16878 0.17643 Eigenvalues --- 0.18907 0.19848 0.21821 0.22036 0.22197 Eigenvalues --- 0.22868 0.22981 0.23459 0.23761 0.24174 Eigenvalues --- 0.24627 0.24793 0.24915 0.24960 0.24985 Eigenvalues --- 0.25196 0.25751 0.25988 0.27232 0.27984 Eigenvalues --- 0.29177 0.29338 0.29743 0.30671 0.31869 Eigenvalues --- 0.33225 0.33452 0.34406 0.34555 0.34610 Eigenvalues --- 0.34684 0.34740 0.34993 0.35382 0.35491 Eigenvalues --- 0.35521 0.35546 0.35584 0.35598 0.35722 Eigenvalues --- 0.35826 0.35929 0.36287 0.36430 0.37594 Eigenvalues --- 0.38685 0.39392 0.40473 0.42521 0.42927 Eigenvalues --- 0.43293 0.43732 0.45806 0.46041 0.46686 Eigenvalues --- 0.46933 0.47142 0.47486 0.47594 0.47955 Eigenvalues --- 0.48097 0.49057 0.50132 0.50936 0.52572 Eigenvalues --- 0.53332 0.54020 0.54654 0.57222 0.60168 Eigenvalues --- 0.64669 0.68661 1.29621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.39603890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86161 0.13839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 -0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 -0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 -0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 -0.00000 0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 -0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 -0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 -0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 -0.00000 -0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 -0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 -0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 -0.00000 0.00000 0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A32 1.88912 0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 -0.00000 0.00000 0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 0.00000 0.00000 1.92817 A36 1.90095 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=-1.390885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963139 7.935246 6.652535 2 9 0 -2.032132 10.792552 2.892813 3 9 0 2.331552 9.568314 -0.072452 4 8 0 1.107695 8.410910 4.417665 5 7 0 1.139574 11.153891 5.063900 6 7 0 2.169568 10.877970 5.888372 7 7 0 2.735951 12.511896 4.433104 8 7 0 -0.479085 7.355678 6.488461 9 7 0 3.707029 4.240074 12.055711 10 6 0 3.099799 11.716786 5.474172 11 6 0 1.497525 12.123492 4.200589 12 6 0 -0.086634 10.387400 5.130819 13 6 0 -0.046793 9.169969 4.171862 14 6 0 -1.327748 8.298840 4.358227 15 6 0 -1.293923 7.069420 3.440531 16 6 0 -1.458084 7.853061 5.791290 17 6 0 -2.195108 7.250868 8.028204 18 6 0 -0.874507 7.014123 7.766950 19 6 0 2.935973 4.712574 11.333137 20 6 0 0.108779 6.431311 8.698236 21 6 0 -0.140757 6.387451 10.075645 22 6 0 0.780829 5.822367 10.942783 23 6 0 1.975709 5.298400 10.436266 24 6 0 2.241124 5.346046 9.063876 25 6 0 1.310381 5.910194 8.204071 26 6 0 0.049450 9.668485 2.734891 27 6 0 1.164466 9.370403 1.952917 28 6 0 1.249254 9.868022 0.661427 29 6 0 0.262435 10.663463 0.101308 30 6 0 -0.854618 10.967632 0.872842 31 6 0 -0.938853 10.468351 2.161498 32 1 0 4.072571 11.761445 5.942243 33 1 0 0.829862 12.506551 3.440768 34 1 0 1.008743 8.009132 5.298380 35 1 0 -2.196724 8.914551 4.111017 36 1 0 -2.751901 7.043248 8.929665 37 1 0 -1.053381 6.814315 10.477941 38 1 0 0.587640 5.791387 12.009059 39 1 0 3.170213 4.940068 8.680007 40 1 0 1.505397 5.945525 7.138525 41 1 0 1.961448 8.760597 2.358361 42 1 0 0.373069 11.032117 -0.911286 43 1 0 -1.659552 11.585359 0.492307 44 1 0 -0.930294 11.037351 4.891344 45 1 0 -0.179728 10.045071 6.163220 46 1 0 -0.400998 6.477159 3.649909 47 1 0 -2.177276 6.448373 3.604686 48 1 0 -1.274160 7.375568 2.392166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813157 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668254 4.225624 4.795682 0.000000 5 N 5.451211 3.860557 5.506086 2.818259 0.000000 6 N 5.965589 5.160905 6.105150 3.062178 1.347877 7 N 7.638798 5.297476 5.397060 4.412430 2.188721 8 N 2.556041 5.210829 7.472685 2.814175 4.367591 9 N 9.345574 12.642453 13.318199 9.082519 10.162583 10 C 7.242086 5.818448 5.997598 4.001688 2.080302 11 C 6.591736 3.992513 5.048111 3.739299 1.346685 12 C 4.074674 2.992955 5.795908 2.416924 1.447609 13 C 4.022854 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884978 2.438744 3.838876 15 C 3.721949 3.834926 5.632903 2.919273 5.023957 16 C 1.735999 4.167890 7.189360 2.963319 4.262910 17 C 1.717763 6.240378 9.564614 5.028936 5.927967 18 C 2.540231 6.274857 8.846408 4.134955 5.338603 19 C 8.191043 11.527674 12.410923 8.052581 9.166294 20 C 3.985398 7.570129 9.576350 4.820782 6.047619 21 C 4.698850 8.635698 10.918520 6.137244 7.033902 22 C 6.073531 9.870030 11.737643 7.027415 7.944502 23 C 6.757352 10.156386 11.348655 6.831159 7.990508 24 C 6.293082 9.274004 10.065199 5.680258 7.137526 25 C 4.977054 7.951054 9.106343 4.542195 6.114426 26 C 5.237151 2.370959 3.619282 2.352255 2.969695 27 C 6.417415 3.622727 2.345928 2.645530 3.586038 28 C 7.574514 4.074474 1.341555 4.031444 4.587730 29 C 7.795260 3.615827 2.347506 4.941599 5.063321 30 C 6.859015 2.344670 3.606016 4.790957 4.645048 31 C 5.539293 1.354691 4.061545 3.675827 3.635074 32 H 8.040245 6.892400 6.634571 4.726618 3.121391 33 H 6.752713 3.380688 4.819857 4.219691 2.135455 34 H 4.197028 4.772955 5.746887 0.973076 3.156202 35 H 2.829442 2.244549 6.199524 3.356616 4.129590 36 H 2.454710 7.142753 10.642160 6.093039 6.854568 37 H 4.420112 8.620817 11.417227 6.629201 7.276868 38 H 6.774697 10.722910 12.777689 8.047461 8.791832 39 H 7.120375 9.736918 9.936275 5.870970 7.470697 40 H 4.915587 7.350772 8.112048 3.693152 5.618271 41 H 6.585796 4.512556 2.588095 2.256526 3.704495 42 H 8.827927 4.507056 2.584959 5.983988 6.025381 43 H 7.278124 2.555346 4.507364 5.757015 5.377801 44 H 4.105765 2.295233 6.118576 3.357970 2.080316 45 H 3.526779 3.832191 6.739246 2.715678 2.044149 46 H 4.207891 4.675084 5.556802 2.570019 5.122945 47 H 3.481057 4.404512 6.601887 3.911972 5.939083 48 H 4.616995 3.535669 4.887089 3.293602 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447697 6.414634 0.000000 9 N 9.190294 11.290268 7.630518 0.000000 10 C 1.319282 1.359562 5.732056 9.979309 0.000000 11 C 2.202630 1.318566 5.645653 11.346062 2.086793 12 C 2.430018 3.601010 3.344929 10.006778 3.469656 13 C 3.282670 4.356648 2.974081 10.027467 4.252450 14 C 4.607002 5.853981 2.479451 10.053547 5.703584 15 C 5.700241 6.844387 3.167930 10.355484 6.711074 16 C 4.724336 6.413995 1.300721 8.886790 5.983581 17 C 6.065076 8.057201 2.307928 7.753768 7.382652 18 C 5.265431 7.373970 1.381142 6.861435 6.570159 19 C 8.261050 10.415368 6.489955 1.157538 9.133088 20 C 5.649333 7.878255 2.466404 5.387166 6.875830 21 C 6.560154 8.810365 3.730928 4.830874 7.750908 22 C 7.282498 9.536677 4.876414 3.507835 8.368244 23 C 7.200870 9.415437 5.083658 2.596174 8.190338 24 C 6.378960 8.546245 4.250991 3.510431 7.362719 25 C 5.547924 7.735303 2.869657 4.834082 6.661147 26 C 3.987755 4.264528 4.440463 11.389610 4.582994 27 C 4.332527 4.299985 5.227957 11.612551 4.652985 28 C 5.402585 4.840030 6.576728 12.943885 5.477679 29 C 6.096989 5.319722 7.230976 14.001175 6.166668 30 C 5.857413 5.287003 6.687482 13.824804 6.113174 31 C 4.870283 4.779169 5.350021 12.580584 5.370579 32 H 2.098774 2.151100 6.358201 9.699440 1.080449 33 H 3.230766 2.148938 6.126440 12.281285 3.148186 34 H 3.150529 4.899677 2.014181 8.194392 4.260296 35 H 5.106712 6.113584 3.321537 10.946378 6.145232 36 H 6.940851 8.957773 3.350043 7.703748 8.247714 37 H 6.925665 9.130253 4.066798 5.637160 8.143761 38 H 8.114101 10.352564 5.836259 3.484155 9.172026 39 H 6.637258 8.692372 4.894428 3.489060 7.497082 40 H 5.131570 7.207689 2.519778 5.651059 6.214470 41 H 4.121597 4.356221 4.998772 10.840700 4.443330 42 H 7.034665 6.027890 8.306541 15.012999 6.976956 43 H 6.654328 5.975684 7.432198 14.712774 6.891131 44 H 3.260155 3.978143 4.038451 10.910357 4.128314 45 H 2.507679 4.192816 2.725479 9.139274 3.744959 46 H 5.566477 6.846305 2.972418 9.619664 6.560276 47 H 6.612988 7.848082 3.467451 10.531925 7.687567 48 H 6.029058 6.828491 4.172789 11.314931 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333023 1.550266 0.000000 14 C 4.757624 2.549381 1.560270 0.000000 15 C 5.823532 3.914538 2.549997 1.534530 0.000000 16 C 5.431624 2.956344 2.519630 1.506444 2.483366 17 C 7.213088 4.762178 4.813479 3.913986 4.678867 18 C 6.667167 4.353037 4.272872 3.670874 4.347053 19 C 10.385764 8.933564 8.947017 8.926925 9.259589 20 C 7.386364 5.330600 5.292684 4.938315 5.478889 21 C 8.372719 6.360332 6.527318 6.144202 6.769019 22 C 9.256079 7.441165 7.598471 7.344072 7.883116 23 C 9.257117 7.635375 7.636905 7.540427 7.922583 24 C 8.374860 6.804605 6.617306 6.602952 6.862112 25 C 7.393779 5.607308 5.359735 5.239835 5.551353 26 C 3.205036 2.505160 1.524030 2.531368 3.009604 27 C 3.569659 3.563509 2.535950 3.625589 3.681195 28 C 4.204100 4.693593 3.806596 4.771751 4.692904 29 C 4.523410 5.049162 4.346903 5.122645 5.146825 30 C 4.235858 4.365414 3.842878 4.415225 4.688504 31 C 3.582363 3.090258 2.554042 3.111854 3.648935 32 H 3.129744 4.454817 5.178722 6.607737 7.554663 33 H 1.081590 2.861299 3.526443 4.816829 5.837195 34 H 4.286259 2.623754 1.931512 2.535154 3.104341 35 H 4.894160 2.767989 2.165905 1.093312 2.160812 36 H 8.138223 5.719986 5.871732 4.950027 5.679522 37 H 8.608114 6.503326 6.806537 6.303173 7.046139 38 H 10.094338 8.299890 8.557977 8.275945 8.865288 39 H 8.629290 7.271672 6.968827 7.084545 7.205190 40 H 6.840965 5.127933 4.648378 4.614635 4.772263 41 H 3.862395 3.811516 2.736678 3.877048 3.824738 42 H 5.346660 6.093769 5.429759 6.175059 6.117201 43 H 4.899804 5.042318 4.687668 5.084943 5.405499 44 H 2.747936 1.091580 2.187543 2.818088 4.240466 45 H 3.314353 1.091654 2.179216 2.761389 4.184372 46 H 5.982368 4.193079 2.765705 2.163124 1.091755 47 H 6.787212 4.713365 3.502533 2.171118 1.092226 48 H 5.787523 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937724 3.764526 2.456349 2.420410 25 C 4.154593 3.757231 2.486658 3.723963 1.399860 26 C 3.861346 6.237153 5.763762 10.335517 6.785595 27 C 4.890112 7.258669 6.596396 10.621777 7.433174 28 C 6.140460 8.542982 7.946292 11.971177 8.814873 29 C 6.575290 8.973350 8.565768 12.989029 9.583418 30 C 5.852850 8.173766 7.947286 12.763703 9.096326 31 C 4.503857 6.807981 6.584597 11.500531 7.753978 32 H 6.773950 7.998771 7.095083 8.946518 7.191487 33 H 5.693383 7.603763 7.196352 11.290317 8.066565 34 H 2.520427 4.276864 3.260447 7.141415 3.854670 35 H 2.120298 4.255842 4.327323 9.806131 5.703017 36 H 3.489865 1.079702 2.208475 6.600049 2.934539 37 H 4.817414 2.737760 2.724223 4.589513 2.159782 38 H 6.862663 5.071586 4.650640 2.671213 3.405930 39 H 6.184767 5.878037 4.636285 2.673148 3.405366 40 H 3.773056 4.023579 2.683424 4.600162 2.149239 41 H 4.929688 7.190505 6.351823 9.893574 7.003712 42 H 7.640945 10.040312 9.644299 14.015385 10.657401 43 H 6.484587 8.710016 8.627452 13.633695 9.850304 44 H 3.350845 5.077115 4.945562 9.820770 6.065287 45 H 2.564651 3.917588 3.498759 8.054264 4.423665 46 H 2.756093 4.794468 4.178824 8.560440 5.074208 47 H 2.696595 4.495757 4.397923 9.428005 5.583064 48 H 3.437422 5.712147 5.401728 10.235122 6.524620 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042887 9.093791 9.061970 7.971384 6.754749 27 C 8.751018 9.672302 9.444922 8.241382 7.146416 28 C 10.132819 11.058618 10.814651 9.593395 8.518194 29 C 10.859754 11.884550 11.769902 10.607439 9.452329 30 C 10.304331 11.425942 11.472142 10.405715 9.165796 31 C 8.940046 10.082333 10.183067 9.164774 7.896109 32 H 7.982291 8.432889 8.146412 7.365877 6.854393 33 H 9.077834 10.047932 10.109768 9.213242 8.150575 34 H 5.174308 6.057489 5.889055 4.773861 3.597161 35 H 6.796324 8.068485 8.396102 7.547154 6.170821 36 H 2.925989 4.245395 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343115 9.149828 8.788605 7.530027 6.536131 42 H 11.939414 12.954795 12.814481 11.632923 10.497732 43 H 11.007514 12.181133 12.313542 11.296730 10.024934 44 H 7.008703 8.169695 8.492737 7.736851 6.502501 45 H 5.356004 6.449661 6.740603 6.029525 4.845896 46 H 6.431630 7.416972 7.286485 6.129541 4.898026 47 H 6.784131 7.936620 8.077142 7.109159 5.797218 48 H 7.829229 8.930200 8.920977 7.809475 6.527282 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554556 5.485334 6.280382 7.059690 7.113801 33 H 3.026866 3.487275 3.855186 3.856286 3.435111 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739970 4.020298 4.968254 5.018359 4.062286 36 H 7.287981 8.332382 9.610014 10.006602 9.160397 37 H 8.325704 9.172157 10.535237 11.145485 10.466493 38 H 10.066367 10.689625 12.075821 12.870021 12.364828 39 H 8.212277 8.300881 9.605855 10.714779 10.652822 40 H 5.947454 6.223869 7.576569 8.563079 8.369589 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975058 4.899996 4.950438 4.019819 45 H 3.456556 4.470871 5.687097 6.109394 5.412458 46 H 3.350332 3.701530 4.811685 5.527916 5.299266 47 H 4.010483 4.736437 5.665500 5.999403 5.443905 48 H 2.669621 3.181069 3.946569 4.291784 3.922663 31 32 33 34 35 31 C 0.000000 32 H 6.409407 0.000000 33 H 2.986493 4.162658 0.000000 34 H 4.436318 4.886866 4.869240 0.000000 35 H 2.792339 7.124764 4.744672 3.536189 0.000000 36 H 7.799138 8.818135 8.532567 5.316165 5.198977 37 H 9.084510 8.445238 9.244996 5.701561 6.801172 38 H 11.008117 9.197424 10.888880 7.080179 8.937892 39 H 9.483527 7.405456 9.496237 5.052376 8.091736 40 H 7.155495 6.468879 7.561535 2.809141 5.629086 41 H 3.371487 5.128951 4.060082 3.180575 4.515075 42 H 3.388359 7.822346 4.617682 6.935595 6.025899 43 H 2.133850 7.911387 3.967266 6.558013 4.529552 44 H 2.788528 5.163077 2.713092 3.618792 2.592109 45 H 4.095023 4.590950 3.806560 2.511068 3.091583 46 H 4.293515 7.293237 6.157298 2.655517 3.062374 47 H 4.447101 8.529567 6.765447 3.931321 2.517694 48 H 3.119446 7.773449 5.643887 3.749551 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309662 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747396 4.295793 4.958643 2.481678 0.000000 41 H 8.267224 8.877206 10.190169 7.484702 5.566200 42 H 11.068913 12.228618 13.944412 11.701708 9.589319 43 H 9.644326 11.083465 13.086466 11.598490 9.273448 44 H 5.964826 7.004231 8.971407 8.267102 6.075286 45 H 4.824960 5.460574 7.270249 6.604346 4.538408 46 H 5.807153 6.867408 8.445300 6.357522 4.010912 47 H 5.388829 6.974144 8.871860 7.525258 5.128641 48 H 6.710667 8.108237 9.922730 8.075956 5.683211 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947209 4.492622 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530346 6.492405 6.135807 4.755698 4.369862 47 H 4.901913 6.921631 6.028563 4.926375 4.844846 48 H 3.519746 5.195817 4.634689 4.446660 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367030 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0920189772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000006 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2027 960. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2367 54. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000019 -0.000004323 -0.000002121 2 9 -0.000001149 -0.000001803 -0.000000535 3 9 0.000001984 0.000004317 0.000001501 4 8 0.000000732 0.000001250 0.000000392 5 7 -0.000002813 0.000001140 0.000001369 6 7 -0.000002971 0.000001901 0.000001866 7 7 -0.000004041 0.000003125 0.000002827 8 7 0.000000769 -0.000001270 -0.000000895 9 7 0.000001218 0.000001555 0.000000395 10 6 -0.000003676 0.000003258 0.000002741 11 6 -0.000003542 0.000001831 0.000002054 12 6 -0.000001983 -0.000000387 0.000000427 13 6 -0.000000067 0.000000033 0.000000019 14 6 0.000000915 -0.000001488 -0.000001030 15 6 0.000002846 -0.000001162 -0.000001443 16 6 0.000000647 -0.000002208 -0.000001279 17 6 -0.000000034 -0.000003882 -0.000001890 18 6 0.000000428 -0.000002234 -0.000001290 19 6 0.000000899 0.000000960 -0.000000058 20 6 0.000000561 -0.000001457 -0.000000846 21 6 -0.000000151 -0.000002238 -0.000001011 22 6 0.000000138 -0.000001538 -0.000000751 23 6 0.000000919 0.000000102 -0.000000180 24 6 0.000001636 0.000000895 0.000000068 25 6 0.000001506 0.000000095 -0.000000384 26 6 0.000000216 0.000000666 0.000000250 27 6 0.000001044 0.000002221 0.000000766 28 6 0.000001124 0.000002829 0.000001037 29 6 0.000000598 0.000001867 0.000000739 30 6 -0.000000189 0.000000283 0.000000214 31 6 -0.000000386 -0.000000278 -0.000000046 32 1 -0.000004034 0.000004158 0.000003314 33 1 -0.000003468 0.000001320 0.000001751 34 1 0.000000688 0.000000833 0.000000197 35 1 0.000000324 -0.000002459 -0.000001303 36 1 -0.000000260 -0.000004848 -0.000002291 37 1 -0.000000896 -0.000003423 -0.000001420 38 1 -0.000000578 -0.000002069 -0.000000880 39 1 0.000002294 0.000002146 0.000000326 40 1 0.000002034 0.000000756 -0.000000283 41 1 0.000001501 0.000003004 0.000001015 42 1 0.000000733 0.000002361 0.000000943 43 1 -0.000000705 -0.000000510 -0.000000026 44 1 -0.000002592 -0.000001269 0.000000183 45 1 -0.000002184 -0.000000855 0.000000271 46 1 0.000003419 -0.000000201 -0.000001164 47 1 0.000003474 -0.000002248 -0.000002195 48 1 0.000003090 -0.000000757 -0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004848 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000041 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 93 DE= 3.05D-11 DEPred=-1.39D-12 R=-2.19D+01 Trust test=-2.19D+01 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00283 0.00346 0.00414 0.00694 Eigenvalues --- 0.01004 0.01087 0.01284 0.01367 0.01647 Eigenvalues --- 0.01698 0.01822 0.01939 0.02100 0.02108 Eigenvalues --- 0.02153 0.02161 0.02192 0.02200 0.02204 Eigenvalues --- 0.02210 0.02220 0.02227 0.02232 0.02241 Eigenvalues --- 0.02259 0.02266 0.02277 0.02292 0.02466 Eigenvalues --- 0.02488 0.02733 0.03098 0.03594 0.04586 Eigenvalues --- 0.04944 0.05091 0.05425 0.05566 0.05675 Eigenvalues --- 0.05776 0.05938 0.06541 0.06943 0.07181 Eigenvalues --- 0.08126 0.08271 0.08514 0.09570 0.12735 Eigenvalues --- 0.15124 0.15437 0.15929 0.15965 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16009 Eigenvalues --- 0.16026 0.16047 0.16159 0.16926 0.17459 Eigenvalues --- 0.18924 0.19856 0.21764 0.22022 0.22063 Eigenvalues --- 0.22797 0.22958 0.23464 0.23770 0.24148 Eigenvalues --- 0.24626 0.24822 0.24903 0.24973 0.24992 Eigenvalues --- 0.25203 0.25684 0.25979 0.27034 0.27886 Eigenvalues --- 0.29220 0.29358 0.29995 0.30705 0.31950 Eigenvalues --- 0.33242 0.33453 0.34163 0.34546 0.34582 Eigenvalues --- 0.34661 0.34735 0.35004 0.35387 0.35491 Eigenvalues --- 0.35527 0.35547 0.35579 0.35587 0.35724 Eigenvalues --- 0.35830 0.35922 0.36270 0.36393 0.37508 Eigenvalues --- 0.38563 0.39258 0.40452 0.42532 0.42796 Eigenvalues --- 0.43274 0.43767 0.45804 0.45988 0.46651 Eigenvalues --- 0.46929 0.47104 0.47478 0.47659 0.47976 Eigenvalues --- 0.48098 0.49408 0.50252 0.50989 0.52512 Eigenvalues --- 0.53137 0.54070 0.54650 0.57224 0.60082 Eigenvalues --- 0.64664 0.68182 1.29613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.79863314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48075380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 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2.09316 A59 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 -0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 -0.00000 0.00000 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0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D123 -0.01023 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000033 0.000004 NO Predicted change in Energy=-1.358340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963160 7.935183 6.652510 2 9 0 -2.032124 10.792572 2.892832 3 9 0 2.331537 9.568319 -0.072461 4 8 0 1.107685 8.410885 4.417649 5 7 0 1.139593 11.153861 5.063908 6 7 0 2.169594 10.877916 5.888363 7 7 0 2.735974 12.511864 4.433120 8 7 0 -0.479089 7.355681 6.488457 9 7 0 3.707050 4.240160 12.055734 10 6 0 3.099828 11.716732 5.474169 11 6 0 1.497543 12.123476 4.200612 12 6 0 -0.086621 10.387381 5.130826 13 6 0 -0.046795 9.169957 4.171859 14 6 0 -1.327758 8.298839 4.358222 15 6 0 -1.293950 7.069428 3.440513 16 6 0 -1.458093 7.853046 5.791280 17 6 0 -2.195126 7.250814 8.028181 18 6 0 -0.874516 7.014105 7.766939 19 6 0 2.935989 4.712641 11.333154 20 6 0 0.108776 6.431313 8.698232 21 6 0 -0.140768 6.387452 10.075640 22 6 0 0.780824 5.822388 10.942785 23 6 0 1.975718 5.298444 10.436276 24 6 0 2.241140 5.346092 9.063888 25 6 0 1.310391 5.910219 8.204076 26 6 0 0.049446 9.668486 2.734892 27 6 0 1.164456 9.370400 1.952911 28 6 0 1.249245 9.868031 0.661425 29 6 0 0.262432 10.663487 0.101317 30 6 0 -0.854615 10.967660 0.872858 31 6 0 -0.938851 10.468367 2.161510 32 1 0 4.072606 11.761374 5.942229 33 1 0 0.829874 12.506555 3.440806 34 1 0 1.008739 8.009112 5.298367 35 1 0 -2.196729 8.914560 4.111022 36 1 0 -2.751923 7.043172 8.929635 37 1 0 -1.053403 6.814299 10.477929 38 1 0 0.587630 5.791407 12.009060 39 1 0 3.170240 4.940132 8.680025 40 1 0 1.505414 5.945552 7.138530 41 1 0 1.961434 8.760582 2.358346 42 1 0 0.373067 11.032150 -0.911274 43 1 0 -1.659544 11.585399 0.492331 44 1 0 -0.930276 11.037341 4.891358 45 1 0 -0.179716 10.045045 6.163224 46 1 0 -0.401029 6.477156 3.649879 47 1 0 -2.177307 6.448386 3.604667 48 1 0 -1.274191 7.375585 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813178 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668263 4.225625 4.795681 0.000000 5 N 5.451251 3.860556 5.506084 2.818260 0.000000 6 N 5.965632 5.160903 6.105136 3.062171 1.347877 7 N 7.638838 5.297472 5.397063 4.412437 2.188721 8 N 2.556041 5.210821 7.472685 2.814170 4.367567 9 N 9.345573 12.642429 13.318199 9.082510 10.162516 10 C 7.242129 5.818445 5.997587 4.001686 2.080302 11 C 6.591774 3.992511 5.048121 3.739309 1.346685 12 C 4.074712 2.992955 5.795907 2.416925 1.447609 13 C 4.022870 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884978 2.438744 3.838876 15 C 3.721924 3.834926 5.632904 2.919273 5.023957 16 C 1.735999 4.167893 7.189361 2.963320 4.262913 17 C 1.717763 6.240388 9.564618 5.028944 5.927989 18 C 2.540230 6.274854 8.846410 4.134956 5.338595 19 C 8.191042 11.527652 12.410924 8.052572 9.166232 20 C 3.985398 7.570119 9.576353 4.820780 6.047591 21 C 4.698849 8.635684 10.918524 6.137245 7.033878 22 C 6.073531 9.870012 11.737646 7.027414 7.944464 23 C 6.757351 10.156367 11.348656 6.831153 7.990454 24 C 6.293082 9.273989 10.065200 5.680247 7.137467 25 C 4.977055 7.951043 9.106343 4.542185 6.114377 26 C 5.237163 2.370959 3.619282 2.352255 2.969693 27 C 6.417422 3.622727 2.345928 2.645530 3.586037 28 C 7.574521 4.074474 1.341556 4.031443 4.587727 29 C 7.795269 3.615827 2.347507 4.941598 5.063318 30 C 6.859028 2.344670 3.606016 4.790957 4.645045 31 C 5.539308 1.354691 4.061545 3.675827 3.635072 32 H 8.040288 6.892396 6.634554 4.726613 3.121391 33 H 6.752747 3.380686 4.819882 4.219706 2.135455 34 H 4.197041 4.772955 5.746887 0.973076 3.156191 35 H 2.829445 2.244551 6.199526 3.356615 4.129590 36 H 2.454711 7.142766 10.642165 6.093048 6.854598 37 H 4.420111 8.620803 11.417231 6.629207 7.276857 38 H 6.774696 10.722890 12.777692 8.047462 8.791798 39 H 7.120376 9.736902 9.936274 5.870954 7.470626 40 H 4.915587 7.350764 8.112048 3.693135 5.618217 41 H 6.585800 4.512556 2.588095 2.256525 3.704494 42 H 8.827935 4.507056 2.584959 5.983988 6.025378 43 H 7.278138 2.555346 4.507364 5.757015 5.377798 44 H 4.105808 2.295232 6.118575 3.357970 2.080315 45 H 3.526823 3.832190 6.739246 2.715680 2.044150 46 H 4.207868 4.675084 5.556800 2.570018 5.122945 47 H 3.481017 4.404514 6.601888 3.911971 5.939083 48 H 4.616972 3.535667 4.887092 3.293603 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447670 6.414614 0.000000 9 N 9.190214 11.290187 7.630518 0.000000 10 C 1.319282 1.359562 5.732032 9.979221 0.000000 11 C 2.202630 1.318567 5.645634 11.345992 2.086793 12 C 2.430019 3.601009 3.344906 10.006728 3.469656 13 C 3.282665 4.356651 2.974072 10.027450 4.252448 14 C 4.606999 5.853983 2.479453 10.053550 5.703582 15 C 5.700235 6.844390 3.167949 10.355520 6.711071 16 C 4.724338 6.413999 1.300721 8.886790 5.983583 17 C 6.065102 8.057225 2.307928 7.753767 7.382679 18 C 5.265423 7.373964 1.381142 6.861435 6.570153 19 C 8.260976 10.415295 6.489955 1.157538 9.133009 20 C 5.649302 7.878227 2.466404 5.387165 6.875800 21 C 6.560131 8.810341 3.730926 4.830874 7.750885 22 C 7.282459 9.536637 4.876413 3.507834 8.368203 23 C 7.200806 9.415376 5.083658 2.596174 8.190272 24 C 6.378883 8.546179 4.250993 3.510431 7.362641 25 C 5.547861 7.735251 2.869659 4.834082 6.661086 26 C 3.987747 4.264530 4.440458 11.389596 4.582988 27 C 4.332515 4.299989 5.227955 11.612545 4.652977 28 C 5.402573 4.840031 6.576728 12.943880 5.477669 29 C 6.096978 5.319720 7.230974 14.001165 6.166658 30 C 5.857404 5.287000 6.687478 13.824788 6.113166 31 C 4.870276 4.779167 5.350015 12.580566 5.370573 32 H 2.098774 2.151100 6.358177 9.699341 1.080449 33 H 3.230766 2.148938 6.126423 12.281222 3.148186 34 H 3.150510 4.899671 2.014179 8.194382 4.260282 35 H 5.106709 6.113584 3.321534 10.946373 6.145230 36 H 6.940888 8.957805 3.350043 7.703745 8.247751 37 H 6.925662 9.130243 4.066794 5.637160 8.143758 38 H 8.114069 10.352526 5.836257 3.484154 9.171991 39 H 6.637164 8.692291 4.894431 3.489060 7.496985 40 H 5.131497 7.207634 2.519784 5.651058 6.214401 41 H 4.121584 4.356228 4.998772 10.840698 4.443323 42 H 7.034654 6.027888 8.306540 15.012990 6.976945 43 H 6.654321 5.975679 7.432194 14.712755 6.891123 44 H 3.260158 3.978140 4.038430 10.910304 4.128314 45 H 2.507684 4.192817 2.725450 9.139218 3.744963 46 H 5.566470 6.846310 2.972443 9.619712 6.560273 47 H 6.612983 7.848085 3.467474 10.531973 7.687565 48 H 6.029052 6.828495 4.172806 11.314968 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757627 2.549381 1.560270 0.000000 15 C 5.823538 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956347 2.519631 1.506445 2.483366 17 C 7.213108 4.762196 4.813487 3.913986 4.678859 18 C 6.667160 4.353029 4.272870 3.670875 4.347062 19 C 10.385700 8.933517 8.947001 8.926928 9.259623 20 C 7.386338 5.330576 5.292677 4.938317 5.478909 21 C 8.372693 6.360310 6.527312 6.144202 6.769034 22 C 9.256041 7.441134 7.598461 7.344072 7.883138 23 C 9.257064 7.635334 7.636891 7.540429 7.922614 24 C 8.374803 6.804560 6.617291 6.602957 6.862149 25 C 7.393735 5.607270 5.359722 5.239840 5.551386 26 C 3.205042 2.505159 1.524030 2.531368 3.009605 27 C 3.569669 3.563508 2.535950 3.625589 3.681195 28 C 4.204109 4.693592 3.806596 4.771752 4.692905 29 C 4.523415 5.049162 4.346903 5.122646 5.146826 30 C 4.235860 4.365413 3.842879 4.415227 4.688505 31 C 3.582365 3.090258 2.554043 3.111855 3.648936 32 H 3.129744 4.454817 5.178718 6.607734 7.554658 33 H 1.081590 2.861298 3.526453 4.816835 5.837206 34 H 4.286256 2.623746 1.931511 2.535160 3.104353 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138250 5.720010 5.871743 4.950027 5.679510 37 H 8.608100 6.503313 6.806534 6.303169 7.046146 38 H 10.094300 8.299861 8.557968 8.275944 8.865307 39 H 8.629223 7.271621 6.968809 7.084553 7.205233 40 H 6.840919 5.127894 4.648363 4.614644 4.772302 41 H 3.862408 3.811516 2.736678 3.877048 3.824738 42 H 5.346664 6.093768 5.429759 6.175061 6.117202 43 H 4.899803 5.042318 4.687669 5.084945 5.405500 44 H 2.747931 1.091580 2.187542 2.818088 4.240466 45 H 3.314351 1.091654 2.179216 2.761389 4.184372 46 H 5.982375 4.193079 2.765704 2.163124 1.091755 47 H 6.787217 4.713365 3.502533 2.171118 1.092226 48 H 5.787530 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026197 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937723 3.764526 2.456348 2.420410 25 C 4.154595 3.757230 2.486659 3.723963 1.399860 26 C 3.861348 6.237160 5.763761 10.335505 6.785591 27 C 4.890113 7.258674 6.596398 10.621771 7.433173 28 C 6.140461 8.542987 7.946294 11.971172 8.814873 29 C 6.575292 8.973356 8.565769 12.989020 9.583416 30 C 5.852852 8.173773 7.947285 12.763689 9.096321 31 C 4.503859 6.807989 6.584596 11.500514 7.753971 32 H 6.773952 7.998800 7.095078 8.946430 7.191456 33 H 5.693388 7.603779 7.196344 11.290260 8.066540 34 H 2.520432 4.276874 3.260450 7.141405 3.854668 35 H 2.120298 4.255842 4.327321 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817410 2.737761 2.724222 4.589512 2.159782 38 H 6.862661 5.071586 4.650640 2.671212 3.405930 39 H 6.184770 5.878036 4.636286 2.673148 3.405366 40 H 3.773060 4.023578 2.683425 4.600161 2.149240 41 H 4.929688 7.190510 6.351825 9.893573 7.003713 42 H 7.640947 10.040317 9.644300 14.015377 10.657399 43 H 6.484589 8.710024 8.627451 13.633678 9.850298 44 H 3.350848 5.077134 4.945553 9.820722 6.065263 45 H 2.564654 3.917610 3.498748 8.054211 4.423635 46 H 2.756094 4.794461 4.178838 8.560486 5.074236 47 H 2.696593 4.495741 4.397933 9.428050 5.583088 48 H 3.437422 5.712139 5.401737 10.235157 6.524639 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042882 9.093783 9.061960 7.971374 6.754741 27 C 8.751018 9.672300 9.444918 8.241377 7.146413 28 C 10.132819 11.058617 10.814648 9.593392 8.518192 29 C 10.859750 11.884544 11.769895 10.607434 9.452326 30 C 10.304323 11.425931 11.472130 10.405705 9.165790 31 C 8.940037 10.082320 10.183054 9.164762 7.896100 32 H 7.982270 8.432848 8.146340 7.365790 6.854326 33 H 9.077807 10.047894 10.109719 9.213194 8.150538 34 H 5.174310 6.057487 5.889048 4.773849 3.597150 35 H 6.796317 8.068478 8.396098 7.547154 6.170822 36 H 2.925991 4.245395 5.259717 5.275299 4.279300 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343119 9.149831 8.788605 7.530025 6.536129 42 H 11.939410 12.954790 12.814475 11.632919 10.497730 43 H 11.007504 12.181119 12.313528 11.296719 10.024928 44 H 7.008678 8.169661 8.492694 7.736808 6.502466 45 H 5.355978 6.449625 6.740555 6.029473 4.845851 46 H 6.431654 7.417005 7.286527 6.129588 4.898069 47 H 6.784150 7.936648 8.077182 7.109207 5.797260 48 H 7.829244 8.930221 8.921008 7.809512 6.527314 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554548 5.485321 6.280367 7.059676 7.113790 33 H 3.026882 3.487298 3.855209 3.856303 3.435121 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739971 4.020299 4.968256 5.018362 4.062289 36 H 7.287989 8.332389 9.610020 10.006609 9.160406 37 H 8.325700 9.172158 10.535237 11.145481 10.466485 38 H 10.066359 10.689624 12.075820 12.870014 12.364815 39 H 8.212265 8.300874 9.605850 10.714774 10.652813 40 H 5.947446 6.223864 7.576567 8.563077 8.369585 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975056 4.899994 4.950436 4.019817 45 H 3.456556 4.470871 5.687096 6.109393 5.412457 46 H 3.350331 3.701528 4.811684 5.527915 5.299265 47 H 4.010484 4.736438 5.665501 5.999405 5.443907 48 H 2.669622 3.181072 3.946571 4.291786 3.922664 31 32 33 34 35 31 C 0.000000 32 H 6.409399 0.000000 33 H 2.986502 4.162658 0.000000 34 H 4.436318 4.886850 4.869242 0.000000 35 H 2.792341 7.124761 4.744675 3.536192 0.000000 36 H 7.799148 8.818175 8.532588 5.316176 5.198978 37 H 9.084501 8.445240 9.244977 5.701567 6.801161 38 H 11.008103 9.197390 10.888841 7.080180 8.937883 39 H 9.483515 7.405344 9.496182 5.052359 8.091739 40 H 7.155489 6.468801 7.561500 2.809122 5.629092 41 H 3.371487 5.128939 4.060106 3.180576 4.515076 42 H 3.388359 7.822331 4.617699 6.935595 6.025902 43 H 2.133850 7.911377 3.967270 6.558014 4.529555 44 H 2.788526 5.163078 2.713083 3.618785 2.592109 45 H 4.095022 4.590954 3.806556 2.511061 3.091581 46 H 4.293514 7.293231 6.157311 2.655531 3.062373 47 H 4.447102 8.529563 6.765456 3.931333 2.517695 48 H 3.119446 7.773444 5.643900 3.749563 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309668 0.000000 38 H 4.711940 2.466507 0.000000 39 H 6.289443 4.958238 4.298490 0.000000 40 H 4.747392 4.295794 4.958644 2.481677 0.000000 41 H 8.267229 8.877212 10.190173 7.484696 5.566194 42 H 11.068920 12.228614 13.944405 11.701704 9.589319 43 H 9.644336 11.083454 13.086450 11.598479 9.273445 44 H 5.964852 7.004214 8.971373 8.267054 6.075252 45 H 4.824989 5.460560 7.270216 6.604288 4.538361 46 H 5.807142 6.867424 8.445330 6.357576 4.010961 47 H 5.388807 6.974151 8.871884 7.525314 5.128691 48 H 6.710655 8.108242 9.922749 8.075999 5.683249 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467860 5.947207 4.492621 0.000000 45 H 4.550986 7.164389 6.059836 1.779223 0.000000 46 H 3.530344 6.492404 6.135806 4.755697 4.369864 47 H 4.901913 6.921634 6.028566 4.926375 4.844847 48 H 3.519748 5.195819 4.634689 4.446659 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722905 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925473945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000051 -0.000015 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3052 1693. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000248 -0.000004198 -0.000002122 2 9 -0.000001188 -0.000001849 -0.000000518 3 9 0.000001920 0.000004351 0.000001536 4 8 0.000000698 0.000001309 0.000000437 5 7 -0.000003168 0.000001274 0.000001190 6 7 -0.000002920 0.000001942 0.000002134 7 7 -0.000004328 0.000003021 0.000002832 8 7 0.000000725 -0.000001379 -0.000001108 9 7 0.000001128 0.000001497 0.000000304 10 6 -0.000003528 0.000003365 0.000002667 11 6 -0.000003220 0.000001760 0.000001923 12 6 -0.000001993 -0.000000480 0.000000417 13 6 0.000000006 0.000000163 0.000000011 14 6 0.000000957 -0.000001630 -0.000000939 15 6 0.000002880 -0.000001146 -0.000001474 16 6 0.000000307 -0.000002116 -0.000001341 17 6 -0.000000058 -0.000003802 -0.000001896 18 6 0.000000424 -0.000002319 -0.000001011 19 6 0.000001272 0.000000833 0.000000311 20 6 0.000000650 -0.000001434 -0.000000893 21 6 -0.000000130 -0.000002247 -0.000001085 22 6 -0.000000079 -0.000001423 -0.000000778 23 6 0.000000836 0.000000106 -0.000000237 24 6 0.000001561 0.000000941 -0.000000144 25 6 0.000001446 0.000000168 -0.000000365 26 6 0.000000236 0.000000631 0.000000189 27 6 0.000000975 0.000002252 0.000000826 28 6 0.000001201 0.000002794 0.000001003 29 6 0.000000605 0.000001856 0.000000702 30 6 -0.000000226 0.000000255 0.000000250 31 6 -0.000000288 -0.000000323 0.000000016 32 1 -0.000004045 0.000004177 0.000003354 33 1 -0.000003393 0.000001247 0.000001790 34 1 0.000000703 0.000000853 0.000000197 35 1 0.000000324 -0.000002458 -0.000001326 36 1 -0.000000254 -0.000004867 -0.000002309 37 1 -0.000000898 -0.000003425 -0.000001412 38 1 -0.000000558 -0.000002103 -0.000000831 39 1 0.000002351 0.000002095 0.000000333 40 1 0.000002028 0.000000752 -0.000000291 41 1 0.000001505 0.000003055 0.000001023 42 1 0.000000737 0.000002346 0.000000934 43 1 -0.000000736 -0.000000525 -0.000000038 44 1 -0.000002553 -0.000001263 0.000000197 45 1 -0.000002124 -0.000000834 0.000000259 46 1 0.000003388 -0.000000184 -0.000001189 47 1 0.000003463 -0.000002264 -0.000002195 48 1 0.000003114 -0.000000773 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004867 RMS 0.000001836 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 0.000000075 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 94 DE= -2.32D-11 DEPred=-1.36D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00255 0.00324 0.00411 0.00701 Eigenvalues --- 0.01016 0.01101 0.01282 0.01375 0.01644 Eigenvalues --- 0.01688 0.01825 0.01938 0.02100 0.02114 Eigenvalues --- 0.02153 0.02161 0.02192 0.02201 0.02204 Eigenvalues --- 0.02211 0.02222 0.02226 0.02230 0.02240 Eigenvalues --- 0.02262 0.02269 0.02277 0.02292 0.02471 Eigenvalues --- 0.02487 0.02714 0.03103 0.03592 0.04587 Eigenvalues --- 0.04950 0.05196 0.05445 0.05568 0.05676 Eigenvalues --- 0.05786 0.05934 0.06541 0.06847 0.07294 Eigenvalues --- 0.08083 0.08275 0.08457 0.09598 0.12792 Eigenvalues --- 0.15240 0.15497 0.15924 0.15958 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16010 Eigenvalues --- 0.16027 0.16051 0.16151 0.16904 0.17722 Eigenvalues --- 0.18920 0.19858 0.21794 0.22026 0.22142 Eigenvalues --- 0.22847 0.22969 0.23472 0.23773 0.24157 Eigenvalues --- 0.24625 0.24827 0.24927 0.24968 0.24982 Eigenvalues --- 0.25224 0.25787 0.25998 0.27159 0.27913 Eigenvalues --- 0.29211 0.29351 0.29925 0.30701 0.31933 Eigenvalues --- 0.33056 0.33422 0.34315 0.34567 0.34583 Eigenvalues --- 0.34664 0.34732 0.34996 0.35386 0.35490 Eigenvalues --- 0.35531 0.35547 0.35578 0.35592 0.35727 Eigenvalues --- 0.35834 0.35882 0.36231 0.36448 0.37590 Eigenvalues --- 0.38607 0.39354 0.40492 0.42527 0.42893 Eigenvalues --- 0.43259 0.43663 0.45807 0.46038 0.46646 Eigenvalues --- 0.46919 0.47100 0.47507 0.47626 0.47974 Eigenvalues --- 0.48109 0.49242 0.50253 0.50936 0.52944 Eigenvalues --- 0.53287 0.54061 0.54727 0.57172 0.60076 Eigenvalues --- 0.64671 0.68131 1.29652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.16125341D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34454 0.65546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 -0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 0.00000 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2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 -0.00000 0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 -0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 0.00000 2.12363 A11 2.15138 0.00000 -0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 -0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 -0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 0.00000 -0.00000 1.92527 A27 1.93669 0.00000 -0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 -0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 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0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 -0.00000 0.00000 2.10433 A56 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 -0.00000 0.00000 2.09316 A59 2.09945 -0.00000 -0.00000 0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 -0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 -0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 -0.00000 0.00000 -0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 0.00000 0.00000 -0.00000 0.00000 2.06992 A73 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0.00001 -0.93944 D7 -3.03588 0.00000 0.00001 0.00000 0.00001 -3.03587 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 -0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 -0.00000 -0.00000 0.00000 -0.00000 -0.00954 D11 3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D12 -3.07451 -0.00000 0.00000 0.00000 0.00000 -3.07451 D13 0.07309 -0.00000 0.00000 0.00000 0.00000 0.07309 D14 -1.58499 -0.00000 -0.00001 0.00000 -0.00001 -1.58500 D15 2.56040 -0.00000 -0.00001 0.00000 -0.00001 2.56040 D16 0.50612 -0.00000 -0.00001 0.00000 -0.00001 0.50611 D17 1.47266 -0.00000 -0.00001 0.00000 -0.00001 1.47265 D18 -0.66514 -0.00000 -0.00001 0.00000 -0.00001 -0.66514 D19 -2.71942 -0.00000 -0.00001 0.00000 -0.00001 -2.71943 D20 -0.00356 -0.00000 -0.00000 -0.00000 -0.00000 -0.00356 D21 3.13140 -0.00000 -0.00000 -0.00000 -0.00000 3.13140 D22 -0.00191 0.00000 -0.00000 0.00000 -0.00000 -0.00191 D23 -3.13675 0.00000 -0.00000 0.00000 0.00000 -3.13675 D24 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D25 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D26 -0.00597 0.00000 0.00000 -0.00000 0.00000 -0.00597 D27 -3.12797 0.00000 -0.00000 -0.00000 -0.00000 -3.12798 D28 0.01204 -0.00000 -0.00000 0.00000 -0.00000 0.01204 D29 3.13952 -0.00000 -0.00000 0.00000 -0.00000 3.13952 D30 0.92731 0.00000 -0.00000 0.00000 0.00000 0.92731 D31 3.05655 0.00000 -0.00000 0.00000 0.00000 3.05655 D32 -1.11111 -0.00000 -0.00000 0.00000 0.00000 -1.11111 D33 3.05129 -0.00000 0.00000 0.00000 0.00000 3.05129 D34 -1.10266 0.00000 0.00000 0.00000 0.00000 -1.10266 D35 1.01287 -0.00000 0.00000 0.00000 0.00000 1.01288 D36 -1.12671 -0.00000 0.00000 0.00000 0.00000 -1.12671 D37 1.00253 0.00000 0.00000 0.00000 0.00000 1.00253 D38 3.11806 -0.00000 0.00000 0.00000 0.00000 3.11806 D39 -0.99907 -0.00000 0.00000 0.00000 0.00000 -0.99907 D40 1.12396 -0.00000 0.00000 0.00000 0.00000 1.12396 D41 -3.09484 -0.00000 0.00000 0.00000 0.00000 -3.09484 D42 -3.11885 -0.00000 0.00000 0.00000 0.00000 -3.11885 D43 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0.00000 0.00000 -0.01257 D80 3.10886 0.00000 0.00000 -0.00000 0.00000 3.10886 D81 -3.13032 0.00000 0.00000 -0.00000 0.00000 -3.13032 D82 0.00431 0.00000 0.00000 -0.00000 0.00000 0.00431 D83 0.00919 0.00000 0.00000 -0.00000 -0.00000 0.00919 D84 -3.13936 -0.00000 -0.00000 0.00000 -0.00000 -3.13936 D85 0.00699 -0.00000 -0.00000 0.00000 -0.00000 0.00698 D86 3.13877 0.00000 0.00000 -0.00000 0.00000 3.13877 D87 -3.11463 -0.00000 -0.00000 0.00000 -0.00000 -3.11464 D88 0.01715 -0.00000 -0.00000 0.00000 -0.00000 0.01715 D89 3.14008 0.00000 0.00000 -0.00000 0.00000 3.14008 D90 0.00207 0.00000 0.00000 -0.00000 0.00000 0.00207 D91 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D92 -3.12978 -0.00000 -0.00000 0.00000 -0.00000 -3.12978 D93 3.13979 -0.00000 -0.00000 0.00000 -0.00000 3.13979 D94 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D95 -0.00540 -0.00000 -0.00000 0.00000 -0.00000 -0.00540 D96 3.13900 0.00000 0.00000 -0.00000 0.00000 3.13900 D97 -0.00030 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 0.00000 3.13042 D122 0.00160 -0.00000 -0.00000 0.00000 -0.00000 0.00160 D123 -0.01023 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 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 0.000023 0.000004 NO Predicted change in Energy=-2.641301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963146 7.935226 6.652526 2 9 0 -2.032129 10.792559 2.892821 3 9 0 2.331547 9.568319 -0.072455 4 8 0 1.107692 8.410901 4.417659 5 7 0 1.139580 11.153881 5.063903 6 7 0 2.169578 10.877950 5.888366 7 7 0 2.735955 12.511888 4.433110 8 7 0 -0.479087 7.355677 6.488458 9 7 0 3.707035 4.240104 12.055719 10 6 0 3.099808 11.716769 5.474169 11 6 0 1.497528 12.123489 4.200599 12 6 0 -0.086629 10.387392 5.130822 13 6 0 -0.046793 9.169964 4.171861 14 6 0 -1.327751 8.298838 4.358224 15 6 0 -1.293930 7.069421 3.440524 16 6 0 -1.458087 7.853055 5.791285 17 6 0 -2.195114 7.250852 8.028197 18 6 0 -0.874510 7.014117 7.766946 19 6 0 2.935978 4.712597 11.333143 20 6 0 0.108778 6.431311 8.698235 21 6 0 -0.140759 6.387456 10.075644 22 6 0 0.780829 5.822379 10.942784 23 6 0 1.975712 5.298415 10.436270 24 6 0 2.241126 5.346056 9.063880 25 6 0 1.310381 5.910197 8.204072 26 6 0 0.049449 9.668486 2.734892 27 6 0 1.164463 9.370402 1.952915 28 6 0 1.249251 9.868027 0.661426 29 6 0 0.262435 10.663474 0.101312 30 6 0 -0.854617 10.967643 0.872848 31 6 0 -0.938852 10.468357 2.161503 32 1 0 4.072583 11.761421 5.942234 33 1 0 0.829860 12.506555 3.440785 34 1 0 1.008742 8.009123 5.298374 35 1 0 -2.196725 8.914552 4.111017 36 1 0 -2.751908 7.043226 8.929656 37 1 0 -1.053385 6.814318 10.477937 38 1 0 0.587640 5.791402 12.009061 39 1 0 3.170218 4.940081 8.680013 40 1 0 1.505398 5.945525 7.138526 41 1 0 1.961444 8.760592 2.358355 42 1 0 0.373069 11.032131 -0.911281 43 1 0 -1.659549 11.585374 0.492317 44 1 0 -0.930289 11.037345 4.891350 45 1 0 -0.179724 10.045060 6.163222 46 1 0 -0.401007 6.477156 3.649900 47 1 0 -2.177284 6.448375 3.604677 48 1 0 -1.274166 7.375571 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813162 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668257 4.225624 4.795681 0.000000 5 N 5.451221 3.860555 5.506085 2.818260 0.000000 6 N 5.965602 5.160903 6.105142 3.062175 1.347877 7 N 7.638808 5.297472 5.397061 4.412434 2.188721 8 N 2.556041 5.210826 7.472686 2.814174 4.367584 9 N 9.345573 12.642443 13.318200 9.082516 10.162560 10 C 7.242099 5.818445 5.997591 4.001688 2.080302 11 C 6.591745 3.992510 5.048116 3.739305 1.346685 12 C 4.074684 2.992955 5.795908 2.416924 1.447609 13 C 4.022858 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976945 5.884978 2.438744 3.838876 15 C 3.721943 3.834928 5.632903 2.919272 5.023957 16 C 1.735999 4.167890 7.189361 2.963320 4.262911 17 C 1.717763 6.240380 9.564615 5.028939 5.927972 18 C 2.540230 6.274854 8.846409 4.134955 5.338599 19 C 8.191042 11.527665 12.410925 8.052578 9.166273 20 C 3.985398 7.570125 9.576352 4.820782 6.047609 21 C 4.698850 8.635691 10.918521 6.137243 7.033890 22 C 6.073531 9.870022 11.737644 7.027414 7.944485 23 C 6.757352 10.156379 11.348656 6.831157 7.990489 24 C 6.293082 9.274000 10.065202 5.680257 7.137509 25 C 4.977054 7.951051 9.106346 4.542194 6.114413 26 C 5.237153 2.370959 3.619282 2.352255 2.969694 27 C 6.417417 3.622727 2.345928 2.645530 3.586037 28 C 7.574516 4.074474 1.341556 4.031444 4.587728 29 C 7.795262 3.615827 2.347506 4.941598 5.063319 30 C 6.859018 2.344670 3.606016 4.790957 4.645045 31 C 5.539297 1.354691 4.061545 3.675827 3.635072 32 H 8.040259 6.892396 6.634561 4.726616 3.121391 33 H 6.752720 3.380685 4.819871 4.219699 2.135455 34 H 4.197033 4.772955 5.746887 0.973076 3.156199 35 H 2.829443 2.244550 6.199524 3.356615 4.129590 36 H 2.454710 7.142755 10.642162 6.093042 6.854575 37 H 4.420112 8.620808 11.417226 6.629201 7.276858 38 H 6.774697 10.722900 12.777689 8.047460 8.791815 39 H 7.120375 9.736914 9.936279 5.870968 7.470679 40 H 4.915587 7.350771 8.112052 3.693151 5.618260 41 H 6.585797 4.512556 2.588095 2.256526 3.704495 42 H 8.827929 4.507056 2.584959 5.983988 6.025379 43 H 7.278127 2.555346 4.507364 5.757014 5.377798 44 H 4.105775 2.295232 6.118576 3.357970 2.080315 45 H 3.526791 3.832191 6.739246 2.715678 2.044149 46 H 4.207884 4.675086 5.556803 2.570018 5.122945 47 H 3.481047 4.404514 6.601887 3.911971 5.939083 48 H 4.616989 3.535671 4.887089 3.293600 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447689 6.414629 0.000000 9 N 9.190267 11.290242 7.630518 0.000000 10 C 1.319282 1.359562 5.732050 9.979281 0.000000 11 C 2.202630 1.318566 5.645648 11.346039 2.086793 12 C 2.430019 3.601009 3.344921 10.006760 3.469656 13 C 3.282668 4.356650 2.974078 10.027461 4.252449 14 C 4.607001 5.853982 2.479452 10.053548 5.703583 15 C 5.700238 6.844388 3.167935 10.355495 6.711072 16 C 4.724337 6.413997 1.300721 8.886790 5.983582 17 C 6.065084 8.057207 2.307928 7.753767 7.382660 18 C 5.265429 7.373968 1.381142 6.861435 6.570157 19 C 8.261026 10.415345 6.489955 1.157538 9.133063 20 C 5.649323 7.878246 2.466404 5.387165 6.875822 21 C 6.560143 8.810354 3.730927 4.830874 7.750898 22 C 7.282483 9.536661 4.876413 3.507835 8.368228 23 C 7.200849 9.415418 5.083658 2.596174 8.190318 24 C 6.378938 8.546229 4.250992 3.510431 7.362699 25 C 5.547907 7.735291 2.869658 4.834082 6.661133 26 C 3.987750 4.264528 4.440461 11.389605 4.582990 27 C 4.332521 4.299987 5.227957 11.612549 4.652980 28 C 5.402578 4.840029 6.576729 12.943884 5.477673 29 C 6.096982 5.319719 7.230976 14.001172 6.166661 30 C 5.857407 5.286999 6.687481 13.824798 6.113168 31 C 4.870278 4.779166 5.350019 12.580577 5.370574 32 H 2.098774 2.151100 6.358195 9.699409 1.080449 33 H 3.230766 2.148938 6.126435 12.281264 3.148186 34 H 3.150523 4.899677 2.014181 8.194388 4.260293 35 H 5.106712 6.113584 3.321536 10.946376 6.145232 36 H 6.940862 8.957780 3.350043 7.703747 8.247725 37 H 6.925659 9.130243 4.066796 5.637160 8.143754 38 H 8.114086 10.352546 5.836258 3.484154 9.172010 39 H 6.637232 8.692354 4.894429 3.489060 7.497058 40 H 5.131554 7.207680 2.519781 5.651058 6.214457 41 H 4.121590 4.356224 4.998773 10.840700 4.443326 42 H 7.034658 6.027887 8.306541 15.012996 6.976948 43 H 6.654323 5.975678 7.432197 14.712767 6.891124 44 H 3.260157 3.978141 4.038443 10.910337 4.128314 45 H 2.507682 4.192816 2.725469 9.139252 3.744961 46 H 5.566473 6.846308 2.972425 9.619678 6.560275 47 H 6.612985 7.848083 3.467458 10.531942 7.687566 48 H 6.029053 6.828491 4.172794 11.314942 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757625 2.549381 1.560270 0.000000 15 C 5.823535 3.914539 2.549997 1.534530 0.000000 16 C 5.431625 2.956344 2.519630 1.506444 2.483366 17 C 7.213092 4.762181 4.813481 3.913986 4.678866 18 C 6.667164 4.353032 4.272871 3.670874 4.347056 19 C 10.385743 8.933546 8.947011 8.926926 9.259599 20 C 7.386355 5.330590 5.292682 4.938316 5.478895 21 C 8.372706 6.360321 6.527314 6.144202 6.769024 22 C 9.256063 7.441151 7.598466 7.344071 7.883124 23 C 9.257099 7.635360 7.636900 7.540427 7.922593 24 C 8.374845 6.804591 6.617302 6.602954 6.862123 25 C 7.393768 5.607296 5.359732 5.239837 5.551362 26 C 3.205039 2.505160 1.524030 2.531368 3.009605 27 C 3.569664 3.563509 2.535950 3.625589 3.681195 28 C 4.204104 4.693593 3.806596 4.771751 4.692905 29 C 4.523412 5.049162 4.346903 5.122645 5.146827 30 C 4.235858 4.365414 3.842878 4.415226 4.688506 31 C 3.582363 3.090258 2.554042 3.111854 3.648937 32 H 3.129744 4.454817 5.178719 6.607736 7.554660 33 H 1.081590 2.861299 3.526448 4.816831 5.837201 34 H 4.286260 2.623752 1.931512 2.535156 3.104343 35 H 4.894161 2.767989 2.165905 1.093312 2.160812 36 H 8.138228 5.719990 5.871735 4.950027 5.679520 37 H 8.608102 6.503315 6.806533 6.303171 7.046142 38 H 10.094319 8.299875 8.557972 8.275944 8.865295 39 H 8.629275 7.271657 6.968823 7.084548 7.205202 40 H 6.840958 5.127924 4.648376 4.614639 4.772273 41 H 3.862403 3.811516 2.736678 3.877047 3.824737 42 H 5.346661 6.093769 5.429759 6.175060 6.117202 43 H 4.899802 5.042318 4.687668 5.084944 5.405501 44 H 2.747934 1.091580 2.187542 2.818088 4.240466 45 H 3.314352 1.091654 2.179216 2.761390 4.184372 46 H 5.982372 4.193078 2.765705 2.163124 1.091755 47 H 6.787215 4.713365 3.502533 2.171118 1.092226 48 H 5.787526 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937723 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486658 3.723963 1.399860 26 C 3.861346 6.237154 5.763761 10.335513 6.785594 27 C 4.890113 7.258671 6.596397 10.621775 7.433174 28 C 6.140460 8.542983 7.946293 11.971176 8.814873 29 C 6.575291 8.973351 8.565768 12.989026 9.583417 30 C 5.852851 8.173768 7.947285 12.763698 9.096324 31 C 4.503857 6.807982 6.584596 11.500525 7.753975 32 H 6.773952 7.998781 7.095083 8.946491 7.191479 33 H 5.693384 7.603764 7.196348 11.290298 8.066556 34 H 2.520429 4.276868 3.260448 7.141412 3.854670 35 H 2.120298 4.255843 4.327322 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817412 2.737761 2.724223 4.589513 2.159782 38 H 6.862662 5.071586 4.650640 2.671213 3.405930 39 H 6.184769 5.878036 4.636286 2.673148 3.405366 40 H 3.773058 4.023578 2.683424 4.600162 2.149239 41 H 4.929688 7.190507 6.351824 9.893574 7.003713 42 H 7.640946 10.040313 9.644299 14.015382 10.657400 43 H 6.484587 8.710017 8.627451 13.633688 9.850301 44 H 3.350845 5.077117 4.945556 9.820751 6.065276 45 H 2.564651 3.917592 3.498753 8.054244 4.423652 46 H 2.756093 4.794466 4.178827 8.560454 5.074216 47 H 2.696595 4.495755 4.397927 9.428020 5.583073 48 H 3.437422 5.712146 5.401731 10.235132 6.524626 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042884 9.093786 9.061967 7.971382 6.754748 27 C 8.751017 9.672300 9.444921 8.241383 7.146417 28 C 10.132818 11.058617 10.814651 9.593397 8.518196 29 C 10.859751 11.884547 11.769899 10.607439 9.452330 30 C 10.304327 11.425937 11.472138 10.405713 9.165796 31 C 8.940041 10.082327 10.183062 9.164771 7.896107 32 H 7.982282 8.432874 8.146391 7.365854 6.854377 33 H 9.077820 10.047915 10.109751 9.213230 8.150567 34 H 5.174308 6.057487 5.889053 4.773859 3.597159 35 H 6.796321 8.068482 8.396100 7.547154 6.170822 36 H 2.925990 4.245395 5.259718 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343116 9.149829 8.788605 7.530029 6.536133 42 H 11.939411 12.954792 12.814479 11.632924 10.497734 43 H 11.007508 12.181126 12.313537 11.296727 10.024933 44 H 7.008689 8.169678 8.492720 7.736837 6.502490 45 H 5.355990 6.449644 6.740584 6.029508 4.845882 46 H 6.431637 7.416982 7.286497 6.129554 4.898038 47 H 6.784140 7.936631 8.077156 7.109174 5.797230 48 H 7.829234 8.930206 8.920986 7.809485 6.527291 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554551 5.485326 6.280372 7.059681 7.113794 33 H 3.026874 3.487287 3.855199 3.856294 3.435115 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739970 4.020297 4.968254 5.018359 4.062287 36 H 7.287983 8.332384 9.610015 10.006603 9.160399 37 H 8.325699 9.172155 10.535234 11.145480 10.466487 38 H 10.066362 10.689623 12.075819 12.870016 12.364821 39 H 8.212276 8.300882 9.605857 10.714781 10.652822 40 H 5.947455 6.223872 7.576572 8.563082 8.369591 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950438 4.019818 45 H 3.456556 4.470871 5.687097 6.109394 5.412457 46 H 3.350334 3.701531 4.811687 5.527919 5.299269 47 H 4.010484 4.736437 5.665500 5.999404 5.443907 48 H 2.669621 3.181069 3.946569 4.291786 3.922666 31 32 33 34 35 31 C 0.000000 32 H 6.409402 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436318 4.886862 4.869243 0.000000 35 H 2.792339 7.124763 4.744673 3.536190 0.000000 36 H 7.799140 8.818148 8.532569 5.316169 5.198977 37 H 9.084503 8.445234 9.244982 5.701561 6.801168 38 H 11.008109 9.197409 10.888861 7.080178 8.937888 39 H 9.483525 7.405428 9.496226 5.052373 8.091738 40 H 7.155496 6.468863 7.561531 2.809139 5.629089 41 H 3.371487 5.128944 4.060096 3.180575 4.515075 42 H 3.388359 7.822336 4.617691 6.935595 6.025899 43 H 2.133850 7.911380 3.967266 6.558013 4.529552 44 H 2.788528 5.163078 2.713087 3.618789 2.592110 45 H 4.095023 4.590952 3.806558 2.511066 3.091584 46 H 4.293517 7.293234 6.157306 2.655520 3.062374 47 H 4.447102 8.529565 6.765451 3.931324 2.517694 48 H 3.119449 7.773444 5.643894 3.749552 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309665 0.000000 38 H 4.711940 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747394 4.295793 4.958643 2.481678 0.000000 41 H 8.267226 8.877206 10.190169 7.484704 5.566202 42 H 11.068915 12.228614 13.944407 11.701710 9.589323 43 H 9.644327 11.083457 13.086457 11.598488 9.273450 44 H 5.964830 7.004218 8.971389 8.267088 6.075277 45 H 4.824966 5.460562 7.270232 6.604328 4.538396 46 H 5.807150 6.867413 8.445309 6.357537 4.010925 47 H 5.388825 6.974150 8.871870 7.525275 5.128654 48 H 6.710665 8.108239 9.922736 8.075968 5.683221 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947209 4.492622 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530346 6.492408 6.135809 4.755698 4.369862 47 H 4.901912 6.921632 6.028565 4.926375 4.844847 48 H 3.519744 5.195819 4.634692 4.446660 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367029 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922823672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000032 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3582 3416. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3234 2608. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000077 -0.000004291 -0.000002093 2 9 -0.000001152 -0.000001825 -0.000000526 3 9 0.000001923 0.000004329 0.000001544 4 8 0.000000762 0.000001300 0.000000382 5 7 -0.000002789 0.000001015 0.000001531 6 7 -0.000003036 0.000002018 0.000001826 7 7 -0.000003969 0.000003185 0.000002874 8 7 0.000000820 -0.000001265 -0.000000770 9 7 0.000001198 0.000001557 0.000000375 10 6 -0.000003756 0.000003177 0.000002716 11 6 -0.000003467 0.000001772 0.000001980 12 6 -0.000001890 -0.000000292 0.000000435 13 6 -0.000000023 -0.000000039 0.000000029 14 6 0.000000891 -0.000001532 -0.000001067 15 6 0.000002834 -0.000001148 -0.000001447 16 6 0.000000617 -0.000002245 -0.000001232 17 6 0.000000034 -0.000003925 -0.000001944 18 6 0.000000450 -0.000002219 -0.000001326 19 6 0.000001104 0.000000847 0.000000146 20 6 0.000000547 -0.000001426 -0.000000879 21 6 -0.000000172 -0.000002238 -0.000001071 22 6 -0.000000033 -0.000001466 -0.000000736 23 6 0.000000906 0.000000104 -0.000000263 24 6 0.000001646 0.000000925 -0.000000059 25 6 0.000001455 0.000000155 -0.000000392 26 6 0.000000201 0.000000654 0.000000275 27 6 0.000001076 0.000002208 0.000000747 28 6 0.000001223 0.000002806 0.000000964 29 6 0.000000569 0.000001864 0.000000756 30 6 -0.000000197 0.000000285 0.000000205 31 6 -0.000000456 -0.000000219 -0.000000056 32 1 -0.000004041 0.000004165 0.000003306 33 1 -0.000003521 0.000001346 0.000001681 34 1 0.000000665 0.000000833 0.000000234 35 1 0.000000312 -0.000002428 -0.000001320 36 1 -0.000000273 -0.000004863 -0.000002323 37 1 -0.000000890 -0.000003459 -0.000001421 38 1 -0.000000581 -0.000002099 -0.000000834 39 1 0.000002326 0.000002147 0.000000328 40 1 0.000002038 0.000000760 -0.000000262 41 1 0.000001505 0.000003002 0.000001027 42 1 0.000000740 0.000002359 0.000000937 43 1 -0.000000698 -0.000000514 -0.000000021 44 1 -0.000002644 -0.000001247 0.000000175 45 1 -0.000002171 -0.000000884 0.000000269 46 1 0.000003428 -0.000000204 -0.000001160 47 1 0.000003476 -0.000002244 -0.000002189 48 1 0.000003092 -0.000000745 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000047 Search for a local minimum. Step number 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 95 DE= 4.55D-12 DEPred=-2.64D-11 R=-1.72D-01 Trust test=-1.72D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00288 0.00314 0.00397 0.00700 Eigenvalues --- 0.01001 0.01110 0.01278 0.01384 0.01645 Eigenvalues --- 0.01695 0.01822 0.01940 0.02100 0.02107 Eigenvalues --- 0.02153 0.02161 0.02192 0.02200 0.02205 Eigenvalues --- 0.02210 0.02220 0.02228 0.02232 0.02240 Eigenvalues --- 0.02257 0.02266 0.02277 0.02291 0.02470 Eigenvalues --- 0.02489 0.02744 0.03099 0.03605 0.04565 Eigenvalues --- 0.04938 0.05067 0.05415 0.05570 0.05677 Eigenvalues --- 0.05781 0.05944 0.06541 0.06971 0.07234 Eigenvalues --- 0.08181 0.08270 0.08551 0.09559 0.12739 Eigenvalues --- 0.15132 0.15438 0.15929 0.15959 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16027 0.16047 0.16164 0.16929 0.17421 Eigenvalues --- 0.18905 0.19982 0.21867 0.21969 0.22051 Eigenvalues --- 0.22749 0.22984 0.23462 0.23768 0.24245 Eigenvalues --- 0.24637 0.24816 0.24907 0.24977 0.24991 Eigenvalues --- 0.25203 0.25796 0.26027 0.27004 0.27880 Eigenvalues --- 0.29256 0.29366 0.29979 0.30722 0.31917 Eigenvalues --- 0.33261 0.33567 0.34381 0.34564 0.34608 Eigenvalues --- 0.34694 0.34734 0.35018 0.35388 0.35492 Eigenvalues --- 0.35527 0.35545 0.35575 0.35593 0.35725 Eigenvalues --- 0.35862 0.35935 0.36288 0.36503 0.37569 Eigenvalues --- 0.38619 0.39324 0.40491 0.42530 0.42800 Eigenvalues --- 0.43252 0.43766 0.45802 0.45967 0.46672 Eigenvalues --- 0.46947 0.47133 0.47500 0.47740 0.48002 Eigenvalues --- 0.48106 0.49457 0.50322 0.50958 0.52589 Eigenvalues --- 0.53070 0.54049 0.54621 0.57332 0.60106 Eigenvalues --- 0.64662 0.68471 1.29715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.10062136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50564 0.49436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R45 2.62036 0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 -0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 -0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 -0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 -0.00000 0.00000 0.00000 1.90632 A17 1.85667 0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 0.00000 -0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 -0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 -0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 -0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 0.00000 -0.00000 1.88912 A33 1.91555 0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.120007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963151 7.935212 6.652523 2 9 0 -2.032128 10.792565 2.892823 3 9 0 2.331540 9.568309 -0.072459 4 8 0 1.107689 8.410902 4.417659 5 7 0 1.139586 11.153879 5.063903 6 7 0 2.169577 10.877950 5.888375 7 7 0 2.735973 12.511870 4.433106 8 7 0 -0.479087 7.355685 6.488461 9 7 0 3.707041 4.240117 12.055721 10 6 0 3.099816 11.716759 5.474175 11 6 0 1.497545 12.123476 4.200591 12 6 0 -0.086627 10.387396 5.130821 13 6 0 -0.046795 9.169967 4.171862 14 6 0 -1.327754 8.298844 4.358227 15 6 0 -1.293940 7.069429 3.440524 16 6 0 -1.458089 7.853057 5.791287 17 6 0 -2.195119 7.250836 8.028192 18 6 0 -0.874512 7.014114 7.766946 19 6 0 2.935983 4.712607 11.333145 20 6 0 0.108778 6.431312 8.698235 21 6 0 -0.140769 6.387437 10.075642 22 6 0 0.780821 5.822364 10.942782 23 6 0 1.975715 5.298422 10.436271 24 6 0 2.241139 5.346083 9.063883 25 6 0 1.310392 5.910221 8.204075 26 6 0 0.049447 9.668486 2.734892 27 6 0 1.164459 9.370399 1.952913 28 6 0 1.249247 9.868022 0.661424 29 6 0 0.262431 10.663470 0.101310 30 6 0 -0.854618 10.967644 0.872848 31 6 0 -0.938853 10.468359 2.161503 32 1 0 4.072588 11.761411 5.942246 33 1 0 0.829885 12.506539 3.440770 34 1 0 1.008740 8.009127 5.298376 35 1 0 -2.196727 8.914561 4.111023 36 1 0 -2.751915 7.043201 8.929648 37 1 0 -1.053404 6.814281 10.477933 38 1 0 0.587624 5.791372 12.009057 39 1 0 3.170239 4.940125 8.680018 40 1 0 1.505417 5.945563 7.138531 41 1 0 1.961439 8.760587 2.358353 42 1 0 0.373065 11.032126 -0.911283 43 1 0 -1.659549 11.585377 0.492317 44 1 0 -0.930284 11.037352 4.891348 45 1 0 -0.179723 10.045065 6.163222 46 1 0 -0.401016 6.477162 3.649894 47 1 0 -2.177294 6.448384 3.604680 48 1 0 -1.274181 7.375582 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813172 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668259 4.225624 4.795682 0.000000 5 N 5.451237 3.860558 5.506088 2.818257 0.000000 6 N 5.965612 5.160906 6.105156 3.062179 1.347877 7 N 7.638824 5.297478 5.397058 4.412425 2.188721 8 N 2.556041 5.210825 7.472684 2.814172 4.367579 9 N 9.345574 12.642442 13.318197 9.082514 10.162551 10 C 7.242111 5.818450 5.997602 4.001685 2.080302 11 C 6.591763 3.992515 5.048107 3.739294 1.346685 12 C 4.074700 2.992954 5.795909 2.416924 1.447609 13 C 4.022864 2.865364 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438744 3.838876 15 C 3.721933 3.834923 5.632900 2.919275 5.023957 16 C 1.735999 4.167892 7.189359 2.963319 4.262912 17 C 1.717763 6.240387 9.564615 5.028940 5.927985 18 C 2.540231 6.274857 8.846408 4.134955 5.338603 19 C 8.191043 11.527664 12.410922 8.052576 9.166265 20 C 3.985398 7.570126 9.576350 4.820781 6.047608 21 C 4.698850 8.635698 10.918525 6.137248 7.033903 22 C 6.073531 9.870027 11.737647 7.027418 7.944494 23 C 6.757352 10.156378 11.348654 6.831155 7.990483 24 C 6.293082 9.273994 10.065193 5.680248 7.137489 25 C 4.977055 7.951046 9.106337 4.542184 6.114393 26 C 5.237158 2.370959 3.619282 2.352255 2.969695 27 C 6.417419 3.622727 2.345928 2.645530 3.586039 28 C 7.574518 4.074474 1.341556 4.031444 4.587731 29 C 7.795266 3.615827 2.347506 4.941599 5.063322 30 C 6.859023 2.344670 3.606016 4.790957 4.645049 31 C 5.539303 1.354691 4.061545 3.675827 3.635075 32 H 8.040268 6.892401 6.634577 4.726616 3.121391 33 H 6.752741 3.380691 4.819848 4.219684 2.135455 34 H 4.197034 4.772954 5.746888 0.973076 3.156195 35 H 2.829444 2.244549 6.199525 3.356616 4.129589 36 H 2.454710 7.142764 10.642162 6.093044 6.854592 37 H 4.420111 8.620820 11.417236 6.629211 7.276883 38 H 6.774696 10.722908 12.777696 8.047467 8.791832 39 H 7.120376 9.736904 9.936264 5.870954 7.470647 40 H 4.915588 7.350761 8.112036 3.693132 5.618226 41 H 6.585798 4.512556 2.588095 2.256526 3.704496 42 H 8.827932 4.507056 2.584959 5.983988 6.025382 43 H 7.278134 2.555346 4.507364 5.757015 5.377802 44 H 4.105796 2.295231 6.118575 3.357970 2.080316 45 H 3.526808 3.832189 6.739247 2.715678 2.044149 46 H 4.207877 4.675081 5.556794 2.570020 5.122944 47 H 3.481031 4.404511 6.601884 3.911972 5.939083 48 H 4.616980 3.535664 4.887088 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447682 6.414620 0.000000 9 N 9.190255 11.290223 7.630519 0.000000 10 C 1.319282 1.359562 5.732040 9.979261 0.000000 11 C 2.202630 1.318566 5.645641 11.346026 2.086793 12 C 2.430018 3.601010 3.344919 10.006758 3.469656 13 C 3.282671 4.356646 2.974076 10.027460 4.252450 14 C 4.607002 5.853980 2.479452 10.053549 5.703582 15 C 5.700242 6.844384 3.167941 10.355503 6.711073 16 C 4.724337 6.413996 1.300721 8.886790 5.983581 17 C 6.065092 8.057220 2.307928 7.753768 7.382669 18 C 5.265428 7.373968 1.381142 6.861435 6.570155 19 C 8.261014 10.415327 6.489955 1.157538 9.133045 20 C 5.649318 7.878240 2.466404 5.387166 6.875814 21 C 6.560152 8.810365 3.730928 4.830874 7.750906 22 C 7.282488 9.536666 4.876414 3.507835 8.368231 23 C 7.200838 9.415403 5.083659 2.596174 8.190302 24 C 6.378912 8.546196 4.250991 3.510431 7.362665 25 C 5.547882 7.735261 2.869657 4.834082 6.661102 26 C 3.987758 4.264527 4.440460 11.389603 4.582995 27 C 4.332532 4.299984 5.227955 11.612547 4.652988 28 C 5.402590 4.840029 6.576727 12.943882 5.477683 29 C 6.096993 5.319723 7.230974 14.001170 6.166672 30 C 5.857415 5.287005 6.687480 13.824797 6.113177 31 C 4.870285 4.779170 5.350018 12.580576 5.370581 32 H 2.098774 2.151100 6.358185 9.699385 1.080449 33 H 3.230766 2.148938 6.126429 12.281252 3.148186 34 H 3.150522 4.899666 2.014179 8.194387 4.260286 35 H 5.106710 6.113584 3.321535 10.946376 6.145231 36 H 6.940873 8.957798 3.350043 7.703748 8.247738 37 H 6.925681 9.130270 4.066798 5.637160 8.143778 38 H 8.114099 10.352562 5.836259 3.484154 9.172023 39 H 6.637195 8.692305 4.894428 3.489060 7.497009 40 H 5.131514 7.207633 2.519779 5.651058 6.214410 41 H 4.121602 4.356217 4.998771 10.840698 4.443332 42 H 7.034670 6.027892 8.306539 15.012994 6.976960 43 H 6.654330 5.975687 7.432196 14.712765 6.891134 44 H 3.260155 3.978144 4.038444 10.910336 4.128314 45 H 2.507678 4.192816 2.725467 9.139251 3.744959 46 H 5.566478 6.846300 2.972433 9.619690 6.560274 47 H 6.612988 7.848080 3.467462 10.531949 7.687566 48 H 6.029061 6.828489 4.172799 11.314951 6.890318 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333021 1.550266 0.000000 14 C 4.757623 2.549382 1.560270 0.000000 15 C 5.823529 3.914539 2.549997 1.534531 0.000000 16 C 5.431626 2.956348 2.519631 1.506444 2.483366 17 C 7.213107 4.762195 4.813486 3.913986 4.678860 18 C 6.667167 4.353038 4.272873 3.670875 4.347056 19 C 10.385731 8.933544 8.947010 8.926927 9.259607 20 C 7.386353 5.330593 5.292682 4.938316 5.478899 21 C 8.372719 6.360334 6.527321 6.144204 6.769025 22 C 9.256071 7.441161 7.598471 7.344073 7.883126 23 C 9.257090 7.635359 7.636899 7.540428 7.922600 24 C 8.374819 6.804580 6.617296 6.602954 6.862133 25 C 7.393744 5.607285 5.359724 5.239836 5.551372 26 C 3.205034 2.505160 1.524030 2.531367 3.009602 27 C 3.569655 3.563509 2.535950 3.625588 3.681192 28 C 4.204097 4.693593 3.806596 4.771750 4.692901 29 C 4.523409 5.049162 4.346903 5.122644 5.146822 30 C 4.235858 4.365413 3.842878 4.415225 4.688501 31 C 3.582363 3.090258 2.554042 3.111854 3.648933 32 H 3.129744 4.454817 5.178721 6.607736 7.554662 33 H 1.081590 2.861300 3.526440 4.816828 5.837191 34 H 4.286249 2.623750 1.931512 2.535157 3.104349 35 H 4.894160 2.767987 2.165905 1.093312 2.160812 36 H 8.138248 5.720007 5.871741 4.950027 5.679512 37 H 8.608131 6.503339 6.806545 6.303174 7.046140 38 H 10.094337 8.299890 8.557980 8.275947 8.865296 39 H 8.629235 7.271639 6.968812 7.084548 7.205215 40 H 6.840918 5.127902 4.648361 4.614637 4.772287 41 H 3.862391 3.811517 2.736678 3.877047 3.824736 42 H 5.346659 6.093769 5.429759 6.175059 6.117197 43 H 4.899806 5.042317 4.687668 5.084943 5.405496 44 H 2.747938 1.091580 2.187543 2.818089 4.240466 45 H 3.314353 1.091654 2.179216 2.761389 4.184372 46 H 5.982363 4.193079 2.765704 2.163124 1.091755 47 H 6.787211 4.713365 3.502533 2.171118 1.092226 48 H 5.787520 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154593 3.757232 2.486659 3.723963 1.399860 26 C 3.861347 6.237158 5.763762 10.335511 6.785594 27 C 4.890112 7.258672 6.596397 10.621773 7.433173 28 C 6.140459 8.542985 7.946293 11.971174 8.814872 29 C 6.575290 8.973354 8.565769 12.989025 9.583417 30 C 5.852851 8.173772 7.947287 12.763697 9.096324 31 C 4.503858 6.807988 6.584598 11.500524 7.753975 32 H 6.773950 7.998787 7.095079 8.946468 7.191468 33 H 5.693386 7.603782 7.196353 11.290288 8.066555 34 H 2.520429 4.276869 3.260448 7.141410 3.854668 35 H 2.120298 4.255843 4.327322 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817414 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184768 5.878038 4.636286 2.673148 3.405366 40 H 3.773057 4.023580 2.683425 4.600162 2.149239 41 H 4.929687 7.190507 6.351823 9.893572 7.003711 42 H 7.640945 10.040316 9.644300 14.015380 10.657400 43 H 6.484588 8.710023 8.627453 13.633687 9.850302 44 H 3.350851 5.077135 4.945565 9.820752 6.065281 45 H 2.564654 3.917608 3.498761 8.054243 4.423656 46 H 2.756094 4.794463 4.178831 8.560465 5.074223 47 H 2.696593 4.495743 4.397925 9.428027 5.583074 48 H 3.437422 5.712140 5.401732 10.235141 6.524630 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093791 9.061966 7.971375 6.754740 27 C 8.751022 9.672305 9.444919 8.241375 7.146409 28 C 10.132823 11.058621 10.814649 9.593388 8.518187 29 C 10.859756 11.884551 11.769898 10.607432 9.452322 30 C 10.304333 11.425942 11.472137 10.405706 9.165789 31 C 8.940047 10.082332 10.183061 9.164765 7.896100 32 H 7.982288 8.432874 8.146371 7.365816 6.854343 33 H 9.077835 10.047925 10.109744 9.213206 8.150545 34 H 5.174312 6.057491 5.889051 4.773851 3.597150 35 H 6.796322 8.068482 8.396100 7.547153 6.170820 36 H 2.925989 4.245394 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343120 9.149833 8.788603 7.530020 6.536124 42 H 11.939416 12.954796 12.814478 11.632916 10.497726 43 H 11.007515 12.181131 12.313536 11.296721 10.024927 44 H 7.008704 8.169690 8.492721 7.736829 6.502482 45 H 5.356005 6.449655 6.740585 6.029498 4.845871 46 H 6.431641 7.416989 7.286508 6.129568 4.898052 47 H 6.784135 7.936630 8.077161 7.109186 5.797242 48 H 7.829236 8.930210 8.920994 7.809496 6.527301 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554558 5.485338 6.280387 7.059695 7.113805 33 H 3.026862 3.487267 3.855178 3.856280 3.435109 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739970 4.020298 4.968255 5.018360 4.062288 36 H 7.287987 8.332386 9.610017 10.006607 9.160404 37 H 8.325711 9.172165 10.535245 11.145491 10.466499 38 H 10.066370 10.689630 12.075827 12.870024 12.364829 39 H 8.212264 8.300869 9.605843 10.714768 10.652810 40 H 5.947440 6.223856 7.576557 8.563068 8.369578 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975057 4.899995 4.950436 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350328 3.701523 4.811678 5.527909 5.299261 47 H 4.010482 4.736435 5.665497 5.999401 5.443904 48 H 2.669619 3.181069 3.946567 4.291781 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409410 0.000000 33 H 2.986492 4.162658 0.000000 34 H 4.436318 4.886856 4.869231 0.000000 35 H 2.792340 7.124762 4.744673 3.536190 0.000000 36 H 7.799146 8.818158 8.532593 5.316170 5.198978 37 H 9.084515 8.445255 9.245012 5.701570 6.801170 38 H 11.008118 9.197419 10.888880 7.080184 8.937889 39 H 9.483514 7.405374 9.496189 5.052361 8.091736 40 H 7.155483 6.468813 7.561493 2.809119 5.629087 41 H 3.371488 5.128955 4.060073 3.180576 4.515075 42 H 3.388359 7.822352 4.617677 6.935595 6.025900 43 H 2.133850 7.911391 3.967265 6.558013 4.529553 44 H 2.788527 5.163077 2.713094 3.618789 2.592109 45 H 4.095022 4.590949 3.806561 2.511064 3.091579 46 H 4.293510 7.293236 6.157291 2.655527 3.062374 47 H 4.447100 8.529566 6.765444 3.931328 2.517695 48 H 3.119442 7.773451 5.643882 3.749560 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267226 8.877216 10.190176 7.484689 5.566185 42 H 11.068918 12.228625 13.944415 11.701697 9.589309 43 H 9.644334 11.083470 13.086466 11.598477 9.273439 44 H 5.964851 7.004243 8.971406 8.267072 6.075260 45 H 4.824985 5.460588 7.270249 6.604311 4.538374 46 H 5.807144 6.867414 8.445314 6.357554 4.010944 47 H 5.388810 6.974139 8.871865 7.525292 5.128673 48 H 6.710657 8.108238 9.922739 8.075981 5.683234 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550987 7.164389 6.059835 1.779224 0.000000 46 H 3.530340 6.492398 6.135801 4.755698 4.369865 47 H 4.901911 6.921629 6.028562 4.926376 4.844847 48 H 3.519747 5.195813 4.634683 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922092446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000003 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3229 385. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000016 -0.000004303 -0.000002118 2 9 -0.000001178 -0.000001801 -0.000000556 3 9 0.000001981 0.000004337 0.000001507 4 8 0.000000734 0.000001221 0.000000409 5 7 -0.000002808 0.000001035 0.000001386 6 7 -0.000002896 0.000001865 0.000001762 7 7 -0.000003988 0.000003106 0.000002838 8 7 0.000000794 -0.000001410 -0.000000890 9 7 0.000001208 0.000001529 0.000000390 10 6 -0.000003719 0.000003317 0.000002817 11 6 -0.000003612 0.000001893 0.000002107 12 6 -0.000001943 -0.000000411 0.000000414 13 6 -0.000000077 0.000000065 0.000000078 14 6 0.000000946 -0.000001504 -0.000001027 15 6 0.000002826 -0.000001152 -0.000001419 16 6 0.000000547 -0.000002189 -0.000001237 17 6 -0.000000029 -0.000003805 -0.000001863 18 6 0.000000432 -0.000002225 -0.000001353 19 6 0.000000852 0.000001010 -0.000000105 20 6 0.000000551 -0.000001439 -0.000000852 21 6 -0.000000154 -0.000002203 -0.000000986 22 6 0.000000187 -0.000001525 -0.000000768 23 6 0.000000963 0.000000064 -0.000000139 24 6 0.000001572 0.000000872 0.000000080 25 6 0.000001568 0.000000047 -0.000000409 26 6 0.000000250 0.000000674 0.000000227 27 6 0.000001069 0.000002216 0.000000773 28 6 0.000001139 0.000002808 0.000001052 29 6 0.000000592 0.000001883 0.000000711 30 6 -0.000000191 0.000000273 0.000000206 31 6 -0.000000396 -0.000000281 -0.000000044 32 1 -0.000004035 0.000004161 0.000003308 33 1 -0.000003484 0.000001345 0.000001718 34 1 0.000000684 0.000000859 0.000000154 35 1 0.000000311 -0.000002475 -0.000001316 36 1 -0.000000250 -0.000004834 -0.000002279 37 1 -0.000000882 -0.000003386 -0.000001417 38 1 -0.000000578 -0.000002039 -0.000000871 39 1 0.000002277 0.000002115 0.000000310 40 1 0.000002012 0.000000736 -0.000000273 41 1 0.000001493 0.000003023 0.000001025 42 1 0.000000735 0.000002358 0.000000942 43 1 -0.000000721 -0.000000514 -0.000000027 44 1 -0.000002612 -0.000001272 0.000000167 45 1 -0.000002203 -0.000000837 0.000000286 46 1 0.000003430 -0.000000199 -0.000001163 47 1 0.000003487 -0.000002237 -0.000002199 48 1 0.000003101 -0.000000768 -0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004834 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000079 Search for a local minimum. Step number 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 96 DE= 3.00D-11 DEPred=-1.12D-11 R=-2.68D+00 Trust test=-2.68D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00278 0.00372 0.00503 0.00706 Eigenvalues --- 0.01010 0.01062 0.01280 0.01379 0.01648 Eigenvalues --- 0.01697 0.01821 0.01936 0.02100 0.02109 Eigenvalues --- 0.02153 0.02162 0.02192 0.02200 0.02203 Eigenvalues --- 0.02211 0.02220 0.02227 0.02231 0.02241 Eigenvalues --- 0.02262 0.02267 0.02277 0.02294 0.02475 Eigenvalues --- 0.02488 0.02711 0.03167 0.03593 0.04614 Eigenvalues --- 0.04952 0.05114 0.05406 0.05567 0.05673 Eigenvalues --- 0.05783 0.05936 0.06545 0.06892 0.07101 Eigenvalues --- 0.08066 0.08273 0.08483 0.09542 0.12727 Eigenvalues --- 0.15013 0.15496 0.15919 0.15951 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16022 0.16047 0.16136 0.16891 0.17427 Eigenvalues --- 0.18939 0.19695 0.21792 0.22030 0.22232 Eigenvalues --- 0.22845 0.22977 0.23470 0.23780 0.24148 Eigenvalues --- 0.24632 0.24818 0.24912 0.24962 0.24992 Eigenvalues --- 0.25229 0.25686 0.25976 0.27108 0.28095 Eigenvalues --- 0.29262 0.29333 0.29704 0.30639 0.31865 Eigenvalues --- 0.33147 0.33350 0.34329 0.34551 0.34597 Eigenvalues --- 0.34687 0.34747 0.34994 0.35384 0.35490 Eigenvalues --- 0.35524 0.35547 0.35583 0.35584 0.35713 Eigenvalues --- 0.35834 0.35907 0.36250 0.36431 0.37520 Eigenvalues --- 0.38574 0.39334 0.40446 0.42531 0.42814 Eigenvalues --- 0.43309 0.43786 0.45807 0.46055 0.46654 Eigenvalues --- 0.46932 0.47101 0.47519 0.47609 0.48006 Eigenvalues --- 0.48100 0.49094 0.50161 0.50869 0.52559 Eigenvalues --- 0.53247 0.54017 0.54652 0.57140 0.60057 Eigenvalues --- 0.64652 0.67974 1.29600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.28497215D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56822598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94849 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91080 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98748 A40 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0.00000 0.00000 -3.13936 D85 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11464 0.00000 0.00000 0.00000 0.00000 -3.11464 D88 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D89 3.14008 0.00000 0.00000 -0.00000 -0.00000 3.14008 D90 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D92 -3.12978 0.00000 0.00000 0.00000 0.00000 -3.12978 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D96 3.13900 0.00000 0.00000 -0.00000 -0.00000 3.13900 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D98 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01023 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.633494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.935253 6.652531 2 9 0 -2.032132 10.792548 2.892819 3 9 0 2.331554 9.568334 -0.072452 4 8 0 1.107697 8.410902 4.417658 5 7 0 1.139571 11.153883 5.063902 6 7 0 2.169575 10.877953 5.888358 7 7 0 2.735932 12.511912 4.433117 8 7 0 -0.479086 7.355665 6.488453 9 7 0 3.707024 4.240082 12.055716 10 6 0 3.099797 11.716783 5.474165 11 6 0 1.497507 12.123505 4.200608 12 6 0 -0.086633 10.387387 5.130822 13 6 0 -0.046791 9.169961 4.171859 14 6 0 -1.327745 8.298828 4.358220 15 6 0 -1.293912 7.069408 3.440525 16 6 0 -1.458083 7.853052 5.791282 17 6 0 -2.195105 7.250880 8.028203 18 6 0 -0.874507 7.014123 7.766946 19 6 0 2.935969 4.712579 11.333141 20 6 0 0.108778 6.431311 8.698234 21 6 0 -0.140746 6.387481 10.075647 22 6 0 0.780839 5.822399 10.942786 23 6 0 1.975706 5.298402 10.436268 24 6 0 2.241108 5.346017 9.063874 25 6 0 1.310366 5.910165 8.204067 26 6 0 0.049451 9.668485 2.734891 27 6 0 1.164468 9.370409 1.952916 28 6 0 1.249256 9.868036 0.661428 29 6 0 0.262436 10.663477 0.101313 30 6 0 -0.854618 10.967640 0.872848 31 6 0 -0.938853 10.468352 2.161502 32 1 0 4.072573 11.761439 5.942227 33 1 0 0.829833 12.506573 3.440801 34 1 0 1.008748 8.009121 5.298372 35 1 0 -2.196722 8.914535 4.111006 36 1 0 -2.751896 7.043270 8.929667 37 1 0 -1.053359 6.814369 10.477942 38 1 0 0.587661 5.791443 12.009065 39 1 0 3.170188 4.940018 8.680004 40 1 0 1.505373 5.945473 7.138519 41 1 0 1.961452 8.760602 2.358356 42 1 0 0.373069 11.032137 -0.911279 43 1 0 -1.659553 11.585368 0.492316 44 1 0 -0.930297 11.037336 4.891351 45 1 0 -0.179725 10.045054 6.163222 46 1 0 -0.400990 6.477145 3.649911 47 1 0 -2.177267 6.448361 3.604671 48 1 0 -1.274139 7.375555 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813142 0.000000 3 F 8.713558 5.416022 0.000000 4 O 4.668253 4.225624 4.795682 0.000000 5 N 5.451195 3.860553 5.506081 2.818261 0.000000 6 N 5.965581 5.160900 6.105129 3.062169 1.347877 7 N 7.638781 5.297468 5.397066 4.412444 2.188721 8 N 2.556042 5.210825 7.472689 2.814178 4.367592 9 N 9.345573 12.642445 13.318208 9.082520 10.162575 10 C 7.242076 5.818441 5.997583 4.001689 2.080302 11 C 6.591716 3.992507 5.048126 3.739316 1.346686 12 C 4.074657 2.992954 5.795907 2.416924 1.447609 13 C 4.022848 2.865364 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884978 2.438744 3.838877 15 C 3.721959 3.834935 5.632907 2.919268 5.023956 16 C 1.735998 4.167884 7.189362 2.963321 4.262907 17 C 1.717763 6.240363 9.564615 5.028935 5.927949 18 C 2.540231 6.274847 8.846411 4.134955 5.338593 19 C 8.191042 11.527666 12.410932 8.052582 9.166286 20 C 3.985398 7.570121 9.576356 4.820784 6.047611 21 C 4.698851 8.635679 10.918516 6.137237 7.033874 22 C 6.073532 9.870013 11.737641 7.027409 7.944475 23 C 6.757352 10.156378 11.348663 6.831161 7.990500 24 C 6.293081 9.274007 10.065217 5.680270 7.137539 25 C 4.977054 7.951058 9.106361 4.542209 6.114441 26 C 5.237144 2.370959 3.619282 2.352255 2.969690 27 C 6.417412 3.622727 2.345928 2.645531 3.586034 28 C 7.574511 4.074474 1.341556 4.031444 4.587724 29 C 7.795253 3.615827 2.347507 4.941599 5.063315 30 C 6.859005 2.344670 3.606016 4.790957 4.645042 31 C 5.539283 1.354691 4.061545 3.675827 3.635069 32 H 8.040238 6.892392 6.634548 4.726615 3.121390 33 H 6.752687 3.380682 4.819892 4.219713 2.135454 34 H 4.197030 4.772955 5.746887 0.973076 3.156204 35 H 2.829441 2.244549 6.199521 3.356616 4.129594 36 H 2.454711 7.142736 10.642160 6.093038 6.854546 37 H 4.420113 8.620789 11.417214 6.629188 7.276823 38 H 6.774698 10.722887 12.777681 8.047451 8.791795 39 H 7.120375 9.736927 9.936303 5.870988 7.470724 40 H 4.915585 7.350785 8.112077 3.693179 5.618308 41 H 6.585795 4.512556 2.588095 2.256526 3.704492 42 H 8.827920 4.507056 2.584959 5.983988 6.025375 43 H 7.278112 2.555346 4.507364 5.757015 5.377795 44 H 4.105741 2.295232 6.118577 3.357970 2.080315 45 H 3.526763 3.832191 6.739244 2.715677 2.044150 46 H 4.207897 4.675095 5.556818 2.570017 5.122946 47 H 3.481076 4.404515 6.601889 3.911970 5.939083 48 H 4.617006 3.535683 4.887086 3.293589 5.219193 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447699 6.414641 0.000000 9 N 9.190288 11.290271 7.630517 0.000000 10 C 1.319282 1.359562 5.732062 9.979309 0.000000 11 C 2.202630 1.318566 5.645658 11.346059 2.086793 12 C 2.430019 3.601010 3.344925 10.006766 3.469656 13 C 3.282664 4.356655 2.974080 10.027464 4.252449 14 C 4.607001 5.853986 2.479450 10.053546 5.703585 15 C 5.700232 6.844394 3.167925 10.355480 6.711071 16 C 4.724336 6.413996 1.300721 8.886789 5.983582 17 C 6.065065 8.057184 2.307928 7.753767 7.382640 18 C 5.265425 7.373965 1.381142 6.861434 6.570156 19 C 8.261044 10.415370 6.489954 1.157538 9.133089 20 C 5.649329 7.878253 2.466404 5.387165 6.875830 21 C 6.560129 8.810338 3.730926 4.830873 7.750884 22 C 7.282476 9.536654 4.876412 3.507834 8.368222 23 C 7.200865 9.415439 5.083658 2.596174 8.190339 24 C 6.378976 8.546274 4.250992 3.510430 7.362745 25 C 5.547943 7.735332 2.869659 4.834082 6.661175 26 C 3.987742 4.264531 4.440463 11.389609 4.582985 27 C 4.332509 4.299993 5.227960 11.612555 4.652974 28 C 5.402566 4.840033 6.576731 12.943890 5.477665 29 C 6.096972 5.319720 7.230977 14.001177 6.166653 30 C 5.857399 5.286997 6.687481 13.824802 6.113161 31 C 4.870272 4.779164 5.350019 12.580580 5.370568 32 H 2.098774 2.151100 6.358208 9.699443 1.080449 33 H 3.230766 2.148938 6.126443 12.281281 3.148186 34 H 3.150524 4.899690 2.014186 8.194391 4.260299 35 H 5.106715 6.113588 3.321537 10.946377 6.145235 36 H 6.940838 8.957749 3.350043 7.703746 8.247699 37 H 6.925626 9.130205 4.066794 5.637160 8.143719 38 H 8.114067 10.352524 5.836257 3.484154 9.171990 39 H 6.637288 8.692423 4.894430 3.489059 7.497127 40 H 5.131610 7.207745 2.519782 5.651058 6.214522 41 H 4.121578 4.356234 4.998777 10.840706 4.443321 42 H 7.034648 6.027887 8.306542 15.013002 6.976939 43 H 6.654316 5.975674 7.432197 14.712770 6.891117 44 H 3.260158 3.978139 4.038444 10.910341 4.128314 45 H 2.507684 4.192816 2.725473 9.139257 3.744962 46 H 5.566467 6.846320 2.972409 9.619657 6.560276 47 H 6.612983 7.848088 3.467451 10.531929 7.687567 48 H 6.029043 6.828494 4.172784 11.314924 6.890307 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333033 1.550266 0.000000 14 C 4.757630 2.549383 1.560271 0.000000 15 C 5.823542 3.914539 2.549997 1.534530 0.000000 16 C 5.431623 2.956339 2.519628 1.506444 2.483367 17 C 7.213067 4.762158 4.813472 3.913986 4.678875 18 C 6.667159 4.353023 4.272868 3.670873 4.347054 19 C 10.385761 8.933551 8.947014 8.926924 9.259585 20 C 7.386358 5.330587 5.292681 4.938314 5.478888 21 C 8.372689 6.360304 6.527306 6.144199 6.769022 22 C 9.256053 7.441140 7.598460 7.344069 7.883118 23 C 9.257114 7.635363 7.636902 7.540425 7.922581 24 C 8.374882 6.804608 6.617313 6.602953 6.862106 25 C 7.393802 5.607314 5.359743 5.239837 5.551346 26 C 3.205045 2.505159 1.524030 2.531368 3.009609 27 C 3.569674 3.563508 2.535950 3.625590 3.681199 28 C 4.204112 4.693592 3.806596 4.771752 4.692910 29 C 4.523416 5.049161 4.346902 5.122645 5.146833 30 C 4.235859 4.365413 3.842878 4.415226 4.688514 31 C 3.582364 3.090257 2.554042 3.111854 3.648944 32 H 3.129744 4.454817 5.178718 6.607737 7.554656 33 H 1.081590 2.861298 3.526457 4.816837 5.837213 34 H 4.286272 2.623754 1.931513 2.535156 3.104336 35 H 4.894164 2.767994 2.165906 1.093312 2.160811 36 H 8.138195 5.719963 5.871724 4.950027 5.679532 37 H 8.608065 6.503285 6.806517 6.303167 7.046145 38 H 10.094297 8.299856 8.557961 8.275941 8.865291 39 H 8.629331 7.271686 6.968840 7.084549 7.205181 40 H 6.841013 5.127956 4.648397 4.614640 4.772251 41 H 3.862415 3.811515 2.736678 3.877048 3.824738 42 H 5.346665 6.093768 5.429759 6.175059 6.117209 43 H 4.899800 5.042318 4.687668 5.084943 5.405509 44 H 2.747930 1.091580 2.187542 2.818088 4.240468 45 H 3.314351 1.091654 2.179216 2.761392 4.184371 46 H 5.982385 4.193079 2.765708 2.163124 1.091754 47 H 6.787220 4.713365 3.502533 2.171117 1.092226 48 H 5.787533 4.240469 2.809556 2.172717 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430972 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026198 2.502236 3.721930 1.400517 22 C 5.972798 4.403589 3.774432 2.455334 2.420837 23 C 6.316093 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937723 3.764526 2.456348 2.420410 25 C 4.154594 3.757230 2.486658 3.723962 1.399860 26 C 3.861345 6.237146 5.763759 10.335516 6.785594 27 C 4.890113 7.258667 6.596397 10.621780 7.433176 28 C 6.140460 8.542980 7.946293 11.971182 8.814875 29 C 6.575289 8.973344 8.565766 12.989031 9.583418 30 C 5.852847 8.173757 7.947281 12.763701 9.096323 31 C 4.503854 6.807971 6.584591 11.500527 7.753973 32 H 6.773952 7.998764 7.095084 8.946522 7.191489 33 H 5.693380 7.603737 7.196340 11.290314 8.066557 34 H 2.520431 4.276866 3.260449 7.141415 3.854672 35 H 2.120298 4.255841 4.327322 9.806130 5.703017 36 H 3.489865 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737763 2.724223 4.589512 2.159782 38 H 6.862661 5.071588 4.650640 2.671212 3.405930 39 H 6.184769 5.878035 4.636285 2.673148 3.405366 40 H 3.773059 4.023576 2.683423 4.600162 2.149239 41 H 4.929690 7.190507 6.351826 9.893580 7.003717 42 H 7.640944 10.040306 9.644297 14.015387 10.657401 43 H 6.484583 8.710005 8.627446 13.633691 9.850299 44 H 3.350836 5.077088 4.945544 9.820754 6.065270 45 H 2.564646 3.917565 3.498742 8.054247 4.423648 46 H 2.756091 4.794472 4.178820 8.560433 5.074203 47 H 2.696600 4.495775 4.397931 9.428009 5.583070 48 H 3.437423 5.712155 5.401728 10.235116 6.524618 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042876 9.093781 9.061969 7.971394 6.754759 27 C 8.751011 9.672297 9.444925 8.241397 7.146431 28 C 10.132812 11.058613 10.814656 9.593411 8.518209 29 C 10.859743 11.884541 11.769903 10.607452 9.452342 30 C 10.304318 11.425930 11.472140 10.405723 9.165806 31 C 8.940031 10.082320 10.183063 9.164781 7.896116 32 H 7.982270 8.432871 8.146417 7.365907 6.854424 33 H 9.077801 10.047904 10.109763 9.213263 8.150596 34 H 5.174302 6.057484 5.889056 4.773871 3.597173 35 H 6.796321 8.068482 8.396101 7.547156 6.170824 36 H 2.925992 4.245396 5.259718 5.275298 4.279299 37 H 1.084867 2.136438 3.387496 3.874166 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393386 2.146543 1.083821 41 H 8.343111 9.149826 8.788611 7.530044 6.536149 42 H 11.939404 12.954787 12.814483 11.632936 10.497745 43 H 11.007498 12.181118 12.313538 11.296737 10.024942 44 H 7.008670 8.169665 8.492721 7.736851 6.502503 45 H 5.355971 6.449631 6.740587 6.029524 4.845898 46 H 6.431628 7.416970 7.286478 6.129529 4.898015 47 H 6.784146 7.936633 8.077147 7.109156 5.797213 48 H 7.829230 8.930198 8.920971 7.809466 6.527274 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554545 5.485317 6.280361 7.059670 7.113785 33 H 3.026887 3.487306 3.855218 3.856309 3.435123 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739968 4.020295 4.968251 5.018355 4.062283 36 H 7.287973 8.332380 9.610011 10.006595 9.160386 37 H 8.325684 9.172142 10.535220 11.145465 10.466470 38 H 10.066351 10.689614 12.075810 12.870006 12.364809 39 H 8.212294 8.300904 9.605879 10.714801 10.652839 40 H 5.947475 6.223896 7.576595 8.563102 8.369608 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975058 4.899996 4.950439 4.019820 45 H 3.456555 4.470870 5.687095 6.109393 5.412457 46 H 3.350345 3.701544 4.811702 5.527934 5.299283 47 H 4.010485 4.736439 5.665502 5.999406 5.443908 48 H 2.669623 3.181066 3.946570 4.291791 3.922675 31 32 33 34 35 31 C 0.000000 32 H 6.409395 0.000000 33 H 2.986502 4.162658 0.000000 34 H 4.436318 4.886867 4.869256 0.000000 35 H 2.792337 7.124766 4.744675 3.536192 0.000000 36 H 7.799126 8.818124 8.532533 5.316166 5.198976 37 H 9.084486 8.445200 9.244942 5.701549 6.801166 38 H 11.008098 9.197391 10.888837 7.080170 8.937888 39 H 9.483542 7.405506 9.496277 5.052391 8.091740 40 H 7.155513 6.468933 7.561581 2.809167 5.629092 41 H 3.371487 5.128936 4.060116 3.180575 4.515073 42 H 3.388359 7.822324 4.617704 6.935595 6.025895 43 H 2.133850 7.911371 3.967269 6.558014 4.529549 44 H 2.788528 5.163078 2.713081 3.618791 2.592114 45 H 4.095023 4.590954 3.806555 2.511067 3.091592 46 H 4.293529 7.293232 6.157325 2.655510 3.062374 47 H 4.447104 8.529564 6.765459 3.931321 2.517691 48 H 3.119457 7.773434 5.643907 3.749540 2.484764 36 37 38 39 40 36 H 0.000000 37 H 2.309671 0.000000 38 H 4.711942 2.466508 0.000000 39 H 6.289442 4.958238 4.298490 0.000000 40 H 4.747390 4.295793 4.958643 2.481678 0.000000 41 H 8.267225 8.877195 10.190161 7.484727 5.566229 42 H 11.068906 12.228598 13.944397 11.701731 9.589343 43 H 9.644313 11.083439 13.086445 11.598505 9.273466 44 H 5.964796 7.004184 8.971368 8.267113 6.075304 45 H 4.824935 5.460529 7.270211 6.604355 4.538427 46 H 5.807158 6.867410 8.445299 6.357508 4.010895 47 H 5.388849 6.974165 8.871877 7.525249 5.128626 48 H 6.710677 8.108240 9.922730 8.075944 5.683198 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947210 4.492623 0.000000 45 H 4.550984 7.164389 6.059837 1.779223 0.000000 46 H 3.530357 6.492424 6.135823 4.755700 4.369858 47 H 4.901913 6.921634 6.028567 4.926375 4.844848 48 H 3.519736 5.195824 4.634704 4.446665 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367033 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924715594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000001 0.000014 -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 3.11D-15 for 46. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2367 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2790 2671. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000080 -0.000004243 -0.000002054 2 9 -0.000001179 -0.000001790 -0.000000529 3 9 0.000001985 0.000004327 0.000001496 4 8 0.000000787 0.000001228 0.000000327 5 7 -0.000003146 0.000001381 0.000001555 6 7 -0.000002848 0.000002026 0.000001807 7 7 -0.000003867 0.000002978 0.000002919 8 7 0.000000673 -0.000001142 -0.000000827 9 7 0.000001130 0.000001583 0.000000306 10 6 -0.000003584 0.000003347 0.000002827 11 6 -0.000003761 0.000001431 0.000001899 12 6 -0.000001831 -0.000000401 0.000000386 13 6 -0.000000264 0.000000008 0.000000003 14 6 0.000001219 -0.000001398 -0.000001013 15 6 0.000002725 -0.000001145 -0.000001443 16 6 0.000000657 -0.000002459 -0.000001265 17 6 -0.000000010 -0.000004055 -0.000001851 18 6 0.000000441 -0.000002200 -0.000001238 19 6 0.000001184 0.000000800 0.000000218 20 6 0.000000587 -0.000001428 -0.000000893 21 6 -0.000000132 -0.000002266 -0.000001109 22 6 -0.000000022 -0.000001474 -0.000000817 23 6 0.000000913 0.000000097 -0.000000204 24 6 0.000001558 0.000000985 -0.000000048 25 6 0.000001394 0.000000181 -0.000000374 26 6 0.000000312 0.000000577 0.000000165 27 6 0.000001055 0.000002166 0.000000825 28 6 0.000000998 0.000002866 0.000001010 29 6 0.000000760 0.000001841 0.000000666 30 6 -0.000000216 0.000000250 0.000000310 31 6 -0.000000427 -0.000000244 -0.000000113 32 1 -0.000004012 0.000004183 0.000003342 33 1 -0.000003466 0.000001396 0.000001685 34 1 0.000000594 0.000000874 0.000000215 35 1 0.000000356 -0.000002345 -0.000001329 36 1 -0.000000300 -0.000004861 -0.000002318 37 1 -0.000000920 -0.000003455 -0.000001411 38 1 -0.000000587 -0.000002110 -0.000000841 39 1 0.000002343 0.000002147 0.000000327 40 1 0.000002063 0.000000767 -0.000000279 41 1 0.000001483 0.000003048 0.000001006 42 1 0.000000721 0.000002355 0.000000954 43 1 -0.000000730 -0.000000508 -0.000000031 44 1 -0.000002619 -0.000001232 0.000000177 45 1 -0.000002134 -0.000000852 0.000000280 46 1 0.000003455 -0.000000177 -0.000001160 47 1 0.000003476 -0.000002277 -0.000002194 48 1 0.000003106 -0.000000778 -0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004861 RMS 0.000001839 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 0.000000082 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 97 DE= 7.37D-11 DEPred=-3.63D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00273 0.00296 0.00396 0.00697 Eigenvalues --- 0.01003 0.01124 0.01279 0.01381 0.01645 Eigenvalues --- 0.01686 0.01821 0.01936 0.02100 0.02108 Eigenvalues --- 0.02153 0.02161 0.02192 0.02201 0.02204 Eigenvalues --- 0.02210 0.02221 0.02227 0.02231 0.02240 Eigenvalues --- 0.02258 0.02267 0.02277 0.02291 0.02474 Eigenvalues --- 0.02488 0.02723 0.03157 0.03613 0.04561 Eigenvalues --- 0.04957 0.05086 0.05437 0.05569 0.05676 Eigenvalues --- 0.05797 0.05947 0.06542 0.06924 0.07237 Eigenvalues --- 0.08212 0.08271 0.08534 0.09612 0.12778 Eigenvalues --- 0.15086 0.15476 0.15925 0.15960 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16030 0.16042 0.16163 0.16924 0.17488 Eigenvalues --- 0.18919 0.20081 0.21905 0.21959 0.22048 Eigenvalues --- 0.22734 0.22983 0.23470 0.23780 0.24227 Eigenvalues --- 0.24636 0.24847 0.24914 0.24977 0.24988 Eigenvalues --- 0.25210 0.25777 0.26027 0.27140 0.27931 Eigenvalues --- 0.29306 0.29417 0.30180 0.30786 0.31885 Eigenvalues --- 0.33198 0.33566 0.34254 0.34560 0.34588 Eigenvalues --- 0.34684 0.34735 0.35006 0.35392 0.35491 Eigenvalues --- 0.35529 0.35547 0.35576 0.35588 0.35714 Eigenvalues --- 0.35834 0.35928 0.36252 0.36416 0.37602 Eigenvalues --- 0.38655 0.39268 0.40498 0.42527 0.42841 Eigenvalues --- 0.43262 0.43758 0.45808 0.45995 0.46653 Eigenvalues --- 0.46934 0.47145 0.47516 0.47716 0.48028 Eigenvalues --- 0.48106 0.49428 0.50270 0.50977 0.52492 Eigenvalues --- 0.53154 0.54056 0.54624 0.57115 0.60092 Eigenvalues --- 0.64677 0.68098 1.29677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.19525076D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50542 0.49458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 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0.00000 0.00000 -0.00000 0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 -0.00000 0.00000 -3.13488 D99 3.13846 0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 -0.00000 0.00000 -0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 -0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 0.00000 -0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 0.00000 -0.00000 -0.02307 D106 3.10557 -0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 0.00000 0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D123 -0.01023 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.724825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963147 7.935220 6.652523 2 9 0 -2.032128 10.792559 2.892823 3 9 0 2.331548 9.568324 -0.072455 4 8 0 1.107692 8.410896 4.417656 5 7 0 1.139581 11.153877 5.063904 6 7 0 2.169584 10.877941 5.888358 7 7 0 2.735951 12.511891 4.433112 8 7 0 -0.479087 7.355674 6.488457 9 7 0 3.707035 4.240113 12.055724 10 6 0 3.099811 11.716764 5.474162 11 6 0 1.497522 12.123493 4.200606 12 6 0 -0.086628 10.387387 5.130824 13 6 0 -0.046793 9.169961 4.171861 14 6 0 -1.327751 8.298836 4.358223 15 6 0 -1.293930 7.069419 3.440522 16 6 0 -1.458087 7.853051 5.791283 17 6 0 -2.195115 7.250847 8.028194 18 6 0 -0.874511 7.014114 7.766944 19 6 0 2.935977 4.712603 11.333147 20 6 0 0.108777 6.431311 8.698234 21 6 0 -0.140757 6.387464 10.075644 22 6 0 0.780831 5.822390 10.942786 23 6 0 1.975711 5.298419 10.436272 24 6 0 2.241123 5.346052 9.063881 25 6 0 1.310378 5.910191 8.204072 26 6 0 0.049449 9.668486 2.734892 27 6 0 1.164464 9.370404 1.952915 28 6 0 1.249252 9.868031 0.661427 29 6 0 0.262435 10.663479 0.101314 30 6 0 -0.854616 10.967647 0.872851 31 6 0 -0.938851 10.468358 2.161505 32 1 0 4.072589 11.761414 5.942222 33 1 0 0.829850 12.506565 3.440799 34 1 0 1.008743 8.009119 5.298372 35 1 0 -2.196725 8.914550 4.111015 36 1 0 -2.751909 7.043219 8.929652 37 1 0 -1.053381 6.814332 10.477937 38 1 0 0.587644 5.791420 12.009063 39 1 0 3.170213 4.940072 8.680014 40 1 0 1.505393 5.945512 7.138525 41 1 0 1.961445 8.760593 2.358354 42 1 0 0.373069 11.032138 -0.911278 43 1 0 -1.659548 11.585379 0.492321 44 1 0 -0.930288 11.037340 4.891354 45 1 0 -0.179720 10.045054 6.163224 46 1 0 -0.401007 6.477153 3.649897 47 1 0 -2.177285 6.448374 3.604673 48 1 0 -1.274164 7.375571 2.392157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813162 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668258 4.225625 4.795681 0.000000 5 N 5.451224 3.860554 5.506083 2.818262 0.000000 6 N 5.965608 5.160901 6.105131 3.062171 1.347877 7 N 7.638810 5.297468 5.397061 4.412440 2.188721 8 N 2.556041 5.210825 7.472687 2.814174 4.367583 9 N 9.345573 12.642440 13.318202 9.082516 10.162554 10 C 7.242104 5.818442 5.997582 4.001688 2.080302 11 C 6.591745 3.992507 5.048122 3.739312 1.346685 12 C 4.074685 2.992955 5.795908 2.416925 1.447609 13 C 4.022859 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976945 5.884978 2.438744 3.838876 15 C 3.721942 3.834929 5.632905 2.919271 5.023957 16 C 1.735999 4.167889 7.189362 2.963320 4.262911 17 C 1.717763 6.240378 9.564616 5.028940 5.927972 18 C 2.540230 6.274853 8.846410 4.134956 5.338598 19 C 8.191042 11.527662 12.410927 8.052578 9.166267 20 C 3.985398 7.570123 9.576354 4.820782 6.047607 21 C 4.698850 8.635685 10.918520 6.137241 7.033882 22 C 6.073531 9.870016 11.737643 7.027412 7.944477 23 C 6.757351 10.156376 11.348659 6.831157 7.990485 24 C 6.293081 9.274000 10.065207 5.680259 7.137510 25 C 4.977054 7.951052 9.106351 4.542197 6.114415 26 C 5.237154 2.370959 3.619282 2.352255 2.969692 27 C 6.417417 3.622727 2.345928 2.645530 3.586036 28 C 7.574516 4.074474 1.341556 4.031444 4.587726 29 C 7.795262 3.615827 2.347506 4.941598 5.063316 30 C 6.859017 2.344670 3.606016 4.790957 4.645043 31 C 5.539297 1.354691 4.061545 3.675827 3.635070 32 H 8.040265 6.892393 6.634546 4.726614 3.121391 33 H 6.752718 3.380682 4.819887 4.219710 2.135455 34 H 4.197035 4.772955 5.746887 0.973076 3.156199 35 H 2.829444 2.244550 6.199524 3.356615 4.129591 36 H 2.454711 7.142754 10.642163 6.093043 6.854576 37 H 4.420112 8.620799 11.417223 6.629197 7.276846 38 H 6.774697 10.722892 12.777686 8.047457 8.791803 39 H 7.120375 9.736916 9.936287 5.870972 7.470683 40 H 4.915586 7.350775 8.112061 3.693157 5.618268 41 H 6.585798 4.512556 2.588095 2.256525 3.704493 42 H 8.827929 4.507056 2.584959 5.983988 6.025376 43 H 7.278126 2.555346 4.507364 5.757014 5.377796 44 H 4.105774 2.295233 6.118577 3.357970 2.080315 45 H 3.526794 3.832192 6.739245 2.715678 2.044150 46 H 4.207883 4.675088 5.556807 2.570017 5.122946 47 H 3.481046 4.404514 6.601888 3.911970 5.939083 48 H 4.616989 3.535673 4.887089 3.293597 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447689 6.414630 0.000000 9 N 9.190262 11.290240 7.630518 0.000000 10 C 1.319282 1.359561 5.732051 9.979277 0.000000 11 C 2.202630 1.318566 5.645648 11.346035 2.086793 12 C 2.430019 3.601009 3.344918 10.006752 3.469656 13 C 3.282664 4.356651 2.974077 10.027458 4.252448 14 C 4.607000 5.853983 2.479452 10.053548 5.703583 15 C 5.700234 6.844390 3.167936 10.355498 6.711071 16 C 4.724339 6.413999 1.300721 8.886789 5.983584 17 C 6.065089 8.057209 2.307928 7.753766 7.382665 18 C 5.265430 7.373969 1.381142 6.861434 6.570160 19 C 8.261020 10.415343 6.489954 1.157538 9.133061 20 C 5.649322 7.878246 2.466404 5.387165 6.875823 21 C 6.560138 8.810347 3.730926 4.830874 7.750893 22 C 7.282476 9.536654 4.876413 3.507834 8.368223 23 C 7.200845 9.415417 5.083658 2.596174 8.190317 24 C 6.378938 8.546235 4.250992 3.510430 7.362703 25 C 5.547910 7.735299 2.869659 4.834082 6.661139 26 C 3.987744 4.264528 4.440461 11.389604 4.582985 27 C 4.332511 4.299988 5.227957 11.612550 4.652973 28 C 5.402568 4.840029 6.576729 12.943885 5.477664 29 C 6.096974 5.319716 7.230976 14.001172 6.166653 30 C 5.857401 5.286995 6.687480 13.824797 6.113161 31 C 4.870274 4.779163 5.350018 12.580575 5.370569 32 H 2.098774 2.151100 6.358196 9.699407 1.080449 33 H 3.230766 2.148938 6.126435 12.281260 3.148186 34 H 3.150519 4.899681 2.014182 8.194388 4.260293 35 H 5.106712 6.113583 3.321536 10.946375 6.145231 36 H 6.940868 8.957782 3.350043 7.703745 8.247731 37 H 6.925651 9.130231 4.066794 5.637160 8.143746 38 H 8.114077 10.352535 5.836257 3.484154 9.172001 39 H 6.637235 8.692365 4.894430 3.489059 7.497066 40 H 5.131561 7.207695 2.519783 5.651058 6.214468 41 H 4.121579 4.356228 4.998774 10.840702 4.443319 42 H 7.034649 6.027884 8.306541 15.012996 6.976939 43 H 6.654317 5.975673 7.432196 14.712764 6.891118 44 H 3.260158 3.978139 4.038438 10.910328 4.128314 45 H 2.507684 4.192817 2.725465 9.139243 3.744963 46 H 5.566469 6.846312 2.972426 9.619682 6.560274 47 H 6.612983 7.848085 3.467460 10.531947 7.687566 48 H 6.029048 6.828492 4.172794 11.314944 6.890310 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823538 3.914538 2.549997 1.534530 0.000000 16 C 5.431626 2.956344 2.519630 1.506444 2.483366 17 C 7.213091 4.762180 4.813481 3.913987 4.678866 18 C 6.667163 4.353029 4.272870 3.670874 4.347057 19 C 10.385739 8.933539 8.947009 8.926926 9.259602 20 C 7.386353 5.330585 5.292680 4.938316 5.478897 21 C 8.372697 6.360311 6.527310 6.144201 6.769026 22 C 9.256054 7.441141 7.598462 7.344070 7.883126 23 C 9.257097 7.635353 7.636898 7.540427 7.922595 24 C 8.374849 6.804588 6.617303 6.602955 6.862126 25 C 7.393774 5.607296 5.359734 5.239838 5.551364 26 C 3.205042 2.505160 1.524030 2.531368 3.009606 27 C 3.569670 3.563508 2.535950 3.625589 3.681196 28 C 4.204109 4.693592 3.806596 4.771752 4.692906 29 C 4.523414 5.049162 4.346903 5.122646 5.146828 30 C 4.235857 4.365414 3.842878 4.415226 4.688508 31 C 3.582362 3.090258 2.554043 3.111855 3.648938 32 H 3.129744 4.454817 5.178717 6.607735 7.554657 33 H 1.081590 2.861299 3.526454 4.816834 5.837208 34 H 4.286265 2.623751 1.931512 2.535157 3.104344 35 H 4.894160 2.767990 2.165905 1.093312 2.160812 36 H 8.138227 5.719990 5.871735 4.950027 5.679520 37 H 8.608088 6.503303 6.806527 6.303168 7.046144 38 H 10.094307 8.299863 8.557966 8.275943 8.865298 39 H 8.629284 7.271658 6.968826 7.084550 7.205205 40 H 6.840971 5.127928 4.648381 4.614641 4.772274 41 H 3.862410 3.811515 2.736678 3.877048 3.824738 42 H 5.346663 6.093769 5.429759 6.175060 6.117204 43 H 4.899799 5.042318 4.687669 5.084944 5.405503 44 H 2.747931 1.091580 2.187542 2.818087 4.240466 45 H 3.314351 1.091654 2.179216 2.761391 4.184372 46 H 5.982378 4.193078 2.765705 2.163124 1.091755 47 H 6.787217 4.713365 3.502532 2.171118 1.092226 48 H 5.787530 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026197 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316093 5.196788 4.265289 1.438637 2.790997 24 C 5.538871 4.937723 3.764526 2.456348 2.420410 25 C 4.154594 3.757230 2.486658 3.723962 1.399860 26 C 3.861347 6.237154 5.763761 10.335511 6.785593 27 C 4.890113 7.258671 6.596397 10.621776 7.433174 28 C 6.140461 8.542984 7.946294 11.971177 8.814874 29 C 6.575291 8.973351 8.565768 12.989026 9.583417 30 C 5.852851 8.173767 7.947284 12.763696 9.096323 31 C 4.503857 6.807982 6.584595 11.500523 7.753974 32 H 6.773955 7.998788 7.095087 8.946490 7.191481 33 H 5.693385 7.603761 7.196346 11.290295 8.066553 34 H 2.520431 4.276870 3.260449 7.141411 3.854670 35 H 2.120298 4.255843 4.327322 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817411 2.737762 2.724223 4.589512 2.159782 38 H 6.862661 5.071587 4.650640 2.671212 3.405930 39 H 6.184770 5.878035 4.636285 2.673148 3.405366 40 H 3.773059 4.023577 2.683424 4.600162 2.149239 41 H 4.929689 7.190508 6.351825 9.893576 7.003715 42 H 7.640946 10.040313 9.644299 14.015382 10.657400 43 H 6.484587 8.710016 8.627450 13.633686 9.850300 44 H 3.350842 5.077114 4.945551 9.820743 6.065270 45 H 2.564652 3.917591 3.498749 8.054235 4.423646 46 H 2.756092 4.794466 4.178828 8.560457 5.074218 47 H 2.696596 4.495756 4.397929 9.428025 5.583076 48 H 3.437422 5.712146 5.401732 10.235134 6.524627 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042880 9.093783 9.061966 7.971385 6.754750 27 C 8.751015 9.672299 9.444921 8.241387 7.146421 28 C 10.132816 11.058615 10.814652 9.593401 8.518200 29 C 10.859748 11.884544 11.769900 10.607443 9.452334 30 C 10.304322 11.425933 11.472136 10.405715 9.165798 31 C 8.940036 10.082322 10.183060 9.164773 7.896109 32 H 7.982280 8.432871 8.146391 7.365860 6.854384 33 H 9.077810 10.047905 10.109748 9.213235 8.150572 34 H 5.174306 6.057486 5.889053 4.773861 3.597162 35 H 6.796319 8.068480 8.396100 7.547155 6.170823 36 H 2.925992 4.245396 5.259717 5.275298 4.279299 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154866 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343114 9.149828 8.788607 7.530034 6.536138 42 H 11.939408 12.954789 12.814479 11.632927 10.497737 43 H 11.007503 12.181121 12.313535 11.296729 10.024935 44 H 7.008678 8.169667 8.492712 7.736834 6.502488 45 H 5.355979 6.449633 6.740576 6.029504 4.845879 46 H 6.431640 7.416985 7.286500 6.129556 4.898039 47 H 6.784145 7.936637 8.077161 7.109177 5.797233 48 H 7.829236 8.930208 8.920988 7.809487 6.527293 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485316 6.280360 7.059670 7.113785 33 H 3.026883 3.487302 3.855213 3.856305 3.435120 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739970 4.020297 4.968253 5.018359 4.062286 36 H 7.287983 8.332385 9.610016 10.006603 9.160398 37 H 8.325693 9.172150 10.535229 11.145474 10.466480 38 H 10.066357 10.689619 12.075815 12.870011 12.364815 39 H 8.212280 8.300888 9.605864 10.714787 10.652826 40 H 5.947461 6.223879 7.576580 8.563089 8.369596 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975058 4.899996 4.950439 4.019819 45 H 3.456556 4.470871 5.687096 6.109394 5.412458 46 H 3.350336 3.701534 4.811690 5.527922 5.299272 47 H 4.010484 4.736438 5.665501 5.999405 5.443907 48 H 2.669622 3.181069 3.946570 4.291788 3.922668 31 32 33 34 35 31 C 0.000000 32 H 6.409395 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436318 4.886860 4.869250 0.000000 35 H 2.792339 7.124763 4.744673 3.536191 0.000000 36 H 7.799139 8.818156 8.532564 5.316171 5.198978 37 H 9.084496 8.445229 9.244965 5.701558 6.801164 38 H 11.008103 9.197403 10.888846 7.080175 8.937886 39 H 9.483529 7.405437 9.496236 5.052376 8.091739 40 H 7.155501 6.468875 7.561544 2.809145 5.629092 41 H 3.371488 5.128934 4.060111 3.180575 4.515075 42 H 3.388359 7.822324 4.617700 6.935595 6.025898 43 H 2.133850 7.911372 3.967267 6.558013 4.529552 44 H 2.788528 5.163079 2.713082 3.618788 2.592110 45 H 4.095024 4.590955 3.806556 2.511064 3.091586 46 H 4.293519 7.293231 6.157316 2.655520 3.062374 47 H 4.447103 8.529563 6.765456 3.931325 2.517694 48 H 3.119450 7.773439 5.643902 3.749551 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309669 0.000000 38 H 4.711941 2.466508 0.000000 39 H 6.289442 4.958238 4.298490 0.000000 40 H 4.747391 4.295793 4.958643 2.481678 0.000000 41 H 8.267227 8.877203 10.190167 7.484711 5.566210 42 H 11.068915 12.228608 13.944403 11.701716 9.589330 43 H 9.644326 11.083449 13.086450 11.598492 9.273456 44 H 5.964827 7.004203 8.971375 8.267087 6.075280 45 H 4.824966 5.460549 7.270219 6.604326 4.538398 46 H 5.807149 6.867416 8.445313 6.357539 4.010926 47 H 5.388826 6.974155 8.871877 7.525278 5.128655 48 H 6.710665 8.108240 9.922738 8.075970 5.683222 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947210 4.492623 0.000000 45 H 4.550984 7.164390 6.059837 1.779224 0.000000 46 H 3.530349 6.492411 6.135812 4.755697 4.369861 47 H 4.901913 6.921633 6.028566 4.926374 4.844848 48 H 3.519744 5.195820 4.634694 4.446661 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367030 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923503536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000015 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3123 1513. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000073 -0.000004216 -0.000002094 2 9 -0.000001154 -0.000001843 -0.000000523 3 9 0.000001922 0.000004346 0.000001553 4 8 0.000000745 0.000001337 0.000000393 5 7 -0.000002908 0.000001132 0.000001345 6 7 -0.000002905 0.000001953 0.000002062 7 7 -0.000004232 0.000003170 0.000002853 8 7 0.000000778 -0.000001412 -0.000000940 9 7 0.000001196 0.000001499 0.000000375 10 6 -0.000003715 0.000003205 0.000002688 11 6 -0.000003248 0.000001880 0.000001848 12 6 -0.000002051 -0.000000409 0.000000413 13 6 0.000000027 -0.000000025 -0.000000011 14 6 0.000000848 -0.000001584 -0.000001011 15 6 0.000002861 -0.000001167 -0.000001495 16 6 0.000000494 -0.000002124 -0.000001363 17 6 0.000000084 -0.000003834 -0.000001946 18 6 0.000000390 -0.000002287 -0.000001038 19 6 0.000001251 0.000000804 0.000000287 20 6 0.000000603 -0.000001431 -0.000000940 21 6 -0.000000156 -0.000002194 -0.000001124 22 6 -0.000000145 -0.000001385 -0.000000682 23 6 0.000000845 0.000000124 -0.000000313 24 6 0.000001638 0.000000893 -0.000000211 25 6 0.000001365 0.000000170 -0.000000355 26 6 0.000000210 0.000000635 0.000000269 27 6 0.000001024 0.000002256 0.000000776 28 6 0.000001251 0.000002791 0.000000976 29 6 0.000000573 0.000001857 0.000000756 30 6 -0.000000229 0.000000284 0.000000187 31 6 -0.000000405 -0.000000262 -0.000000002 32 1 -0.000004052 0.000004171 0.000003333 33 1 -0.000003461 0.000001272 0.000001779 34 1 0.000000686 0.000000821 0.000000241 35 1 0.000000331 -0.000002438 -0.000001301 36 1 -0.000000262 -0.000004828 -0.000002318 37 1 -0.000000868 -0.000003424 -0.000001408 38 1 -0.000000555 -0.000002076 -0.000000811 39 1 0.000002336 0.000002084 0.000000326 40 1 0.000002038 0.000000726 -0.000000273 41 1 0.000001511 0.000003022 0.000001022 42 1 0.000000735 0.000002358 0.000000928 43 1 -0.000000709 -0.000000525 -0.000000036 44 1 -0.000002593 -0.000001249 0.000000198 45 1 -0.000002141 -0.000000878 0.000000266 46 1 0.000003411 -0.000000200 -0.000001163 47 1 0.000003473 -0.000002248 -0.000002189 48 1 0.000003091 -0.000000751 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004828 RMS 0.000001834 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 0.000000064 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 98 DE= -1.11D-10 DEPred=-2.72D-11 R= 4.07D+00 Trust test= 4.07D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00275 0.00369 0.00495 0.00704 Eigenvalues --- 0.01012 0.01078 0.01280 0.01388 0.01653 Eigenvalues --- 0.01683 0.01823 0.01935 0.02101 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02201 0.02202 Eigenvalues --- 0.02211 0.02221 0.02226 0.02232 0.02242 Eigenvalues --- 0.02264 0.02267 0.02276 0.02299 0.02485 Eigenvalues --- 0.02489 0.02705 0.03150 0.03583 0.04618 Eigenvalues --- 0.04943 0.05198 0.05401 0.05568 0.05674 Eigenvalues --- 0.05786 0.05923 0.06543 0.06861 0.07180 Eigenvalues --- 0.08026 0.08274 0.08479 0.09549 0.12744 Eigenvalues --- 0.15231 0.15485 0.15922 0.15959 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16011 Eigenvalues --- 0.16023 0.16054 0.16134 0.16892 0.17668 Eigenvalues --- 0.18939 0.19613 0.21735 0.22027 0.22278 Eigenvalues --- 0.22959 0.22975 0.23488 0.23793 0.24210 Eigenvalues --- 0.24632 0.24821 0.24929 0.24960 0.24986 Eigenvalues --- 0.25255 0.25663 0.25985 0.27123 0.28158 Eigenvalues --- 0.29284 0.29479 0.29837 0.30633 0.31860 Eigenvalues --- 0.33155 0.33347 0.34453 0.34563 0.34608 Eigenvalues --- 0.34725 0.34781 0.34992 0.35382 0.35491 Eigenvalues --- 0.35523 0.35545 0.35581 0.35594 0.35716 Eigenvalues --- 0.35823 0.35914 0.36273 0.36453 0.37526 Eigenvalues --- 0.38590 0.39356 0.40493 0.42525 0.42915 Eigenvalues --- 0.43324 0.43695 0.45806 0.46047 0.46672 Eigenvalues --- 0.46941 0.47083 0.47516 0.47617 0.48005 Eigenvalues --- 0.48098 0.48980 0.50054 0.50846 0.52851 Eigenvalues --- 0.53199 0.53961 0.54675 0.57025 0.60162 Eigenvalues --- 0.64664 0.68201 1.29644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-7.83374422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46325 0.53675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 0.00000 -0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 0.00000 -0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 A1 1.56161 0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 -0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 -0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 -0.00000 -0.00000 0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94491 0.00000 -0.00000 0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 -0.00000 -0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 -0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 -0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 -0.00000 0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91080 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A34 1.92607 0.00000 -0.00000 0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 -0.00000 -0.00000 -0.00000 1.90095 A37 1.89790 0.00000 0.00000 -0.00000 0.00000 1.89790 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 -0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 -0.00000 0.00000 0.00000 2.09051 A50 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 -0.00000 0.00000 0.00000 2.10560 A52 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -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 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.791166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963140 7.935243 6.652532 2 9 0 -2.032131 10.792553 2.892817 3 9 0 2.331552 9.568320 -0.072452 4 8 0 1.107695 8.410906 4.417662 5 7 0 1.139574 11.153888 5.063902 6 7 0 2.169571 10.877963 5.888368 7 7 0 2.735947 12.511897 4.433106 8 7 0 -0.479086 7.355674 6.488458 9 7 0 3.707030 4.240084 12.055714 10 6 0 3.099800 11.716783 5.474169 11 6 0 1.497521 12.123493 4.200594 12 6 0 -0.086633 10.387395 5.130821 13 6 0 -0.046792 9.169966 4.171862 14 6 0 -1.327748 8.298837 4.358225 15 6 0 -1.293922 7.069418 3.440528 16 6 0 -1.458084 7.853057 5.791287 17 6 0 -2.195109 7.250866 8.028202 18 6 0 -0.874508 7.014120 7.766948 19 6 0 2.935974 4.712581 11.333140 20 6 0 0.108778 6.431310 8.698235 21 6 0 -0.140755 6.387460 10.075645 22 6 0 0.780832 5.822379 10.942784 23 6 0 1.975709 5.298404 10.436268 24 6 0 2.241120 5.346040 9.063877 25 6 0 1.310376 5.910186 8.204070 26 6 0 0.049450 9.668486 2.734892 27 6 0 1.164466 9.370404 1.952916 28 6 0 1.249254 9.868027 0.661427 29 6 0 0.262436 10.663470 0.101311 30 6 0 -0.854617 10.967637 0.872845 31 6 0 -0.938853 10.468353 2.161501 32 1 0 4.072574 11.761440 5.942236 33 1 0 0.829855 12.506555 3.440777 34 1 0 1.008744 8.009127 5.298377 35 1 0 -2.196723 8.914548 4.111015 36 1 0 -2.751902 7.043246 8.929663 37 1 0 -1.053376 6.814330 10.477940 38 1 0 0.587646 5.791406 12.009061 39 1 0 3.170207 4.940057 8.680007 40 1 0 1.505390 5.945509 7.138523 41 1 0 1.961448 8.760597 2.358359 42 1 0 0.373070 11.032126 -0.911282 43 1 0 -1.659551 11.585366 0.492312 44 1 0 -0.930294 11.037345 4.891348 45 1 0 -0.179726 10.045064 6.163221 46 1 0 -0.400998 6.477156 3.649907 47 1 0 -2.177276 6.448371 3.604680 48 1 0 -1.274157 7.375566 2.392163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813155 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668254 4.225624 4.795682 0.000000 5 N 5.451210 3.860555 5.506085 2.818260 0.000000 6 N 5.965591 5.160903 6.105144 3.062177 1.347877 7 N 7.638796 5.297471 5.397058 4.412433 2.188721 8 N 2.556041 5.210828 7.472686 2.814176 4.367591 9 N 9.345573 12.642448 13.318201 9.082518 10.162576 10 C 7.242088 5.818445 5.997591 4.001688 2.080302 11 C 6.591733 3.992509 5.048112 3.739303 1.346685 12 C 4.074672 2.992955 5.795908 2.416924 1.447609 13 C 4.022854 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884978 2.438744 3.838876 15 C 3.721950 3.834928 5.632904 2.919272 5.023957 16 C 1.735998 4.167889 7.189361 2.963320 4.262910 17 C 1.717763 6.240376 9.564615 5.028937 5.927965 18 C 2.540230 6.274854 8.846409 4.134955 5.338601 19 C 8.191042 11.527670 12.410925 8.052580 9.166288 20 C 3.985398 7.570127 9.576352 4.820782 6.047616 21 C 4.698850 8.635692 10.918519 6.137241 7.033893 22 C 6.073531 9.870024 11.737642 7.027413 7.944491 23 C 6.757352 10.156383 11.348657 6.831159 7.990503 24 C 6.293081 9.274004 10.065204 5.680261 7.137528 25 C 4.977054 7.951055 9.106348 4.542199 6.114429 26 C 5.237150 2.370959 3.619282 2.352255 2.969693 27 C 6.417414 3.622727 2.345928 2.645530 3.586037 28 C 7.574514 4.074474 1.341556 4.031444 4.587728 29 C 7.795259 3.615827 2.347506 4.941599 5.063318 30 C 6.859013 2.344670 3.606016 4.790957 4.645045 31 C 5.539292 1.354691 4.061545 3.675827 3.635072 32 H 8.040247 6.892396 6.634562 4.726617 3.121391 33 H 6.752709 3.380684 4.819864 4.219696 2.135455 34 H 4.197029 4.772955 5.746887 0.973076 3.156203 35 H 2.829442 2.244549 6.199523 3.356615 4.129590 36 H 2.454710 7.142750 10.642161 6.093040 6.854566 37 H 4.420112 8.620807 11.417223 6.629197 7.276854 38 H 6.774697 10.722901 12.777686 8.047457 8.791819 39 H 7.120375 9.736920 9.936283 5.870974 7.470702 40 H 4.915586 7.350776 8.112057 3.693160 5.618281 41 H 6.585796 4.512556 2.588095 2.256526 3.704494 42 H 8.827926 4.507056 2.584959 5.983988 6.025378 43 H 7.278122 2.555346 4.507364 5.757015 5.377797 44 H 4.105761 2.295233 6.118577 3.357970 2.080315 45 H 3.526779 3.832191 6.739245 2.715677 2.044149 46 H 4.207892 4.675086 5.556805 2.570019 5.122945 47 H 3.481059 4.404513 6.601887 3.911971 5.939083 48 H 4.616996 3.535672 4.887088 3.293599 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447698 6.414635 0.000000 9 N 9.190287 11.290263 7.630518 0.000000 10 C 1.319282 1.359561 5.732057 9.979303 0.000000 11 C 2.202630 1.318566 5.645653 11.346056 2.086793 12 C 2.430018 3.601009 3.344927 10.006771 3.469656 13 C 3.282669 4.356649 2.974080 10.027464 4.252449 14 C 4.607002 5.853981 2.479451 10.053547 5.703584 15 C 5.700239 6.844387 3.167930 10.355486 6.711073 16 C 4.724338 6.413996 1.300721 8.886789 5.983582 17 C 6.065077 8.057200 2.307928 7.753767 7.382653 18 C 5.265431 7.373970 1.381142 6.861435 6.570160 19 C 8.261044 10.415364 6.489954 1.157538 9.133084 20 C 5.649332 7.878254 2.466404 5.387165 6.875830 21 C 6.560146 8.810357 3.730927 4.830874 7.750901 22 C 7.282490 9.536668 4.876413 3.507835 8.368236 23 C 7.200865 9.415434 5.083658 2.596174 8.190336 24 C 6.378962 8.546250 4.250991 3.510431 7.362724 25 C 5.547928 7.735309 2.869658 4.834082 6.661154 26 C 3.987751 4.264526 4.440463 11.389608 4.582990 27 C 4.332522 4.299985 5.227958 11.612551 4.652981 28 C 5.402579 4.840027 6.576729 12.943886 5.477673 29 C 6.096983 5.319717 7.230977 14.001174 6.166661 30 C 5.857407 5.286998 6.687482 13.824802 6.113167 31 C 4.870279 4.779165 5.350020 12.580581 5.370574 32 H 2.098774 2.151100 6.358203 9.699435 1.080449 33 H 3.230766 2.148938 6.126440 12.281279 3.148186 34 H 3.150529 4.899680 2.014182 8.194391 4.260297 35 H 5.106712 6.113583 3.321537 10.946377 6.145232 36 H 6.940852 8.957771 3.350043 7.703747 8.247715 37 H 6.925654 9.130239 4.066796 5.637160 8.143749 38 H 8.114089 10.352550 5.836258 3.484154 9.172013 39 H 6.637263 8.692383 4.894429 3.489060 7.497091 40 H 5.131581 7.207704 2.519780 5.651058 6.214484 41 H 4.121592 4.356222 4.998774 10.840701 4.443326 42 H 7.034659 6.027885 8.306542 15.012998 6.976948 43 H 6.654323 5.975677 7.432198 14.712771 6.891124 44 H 3.260156 3.978142 4.038447 10.910347 4.128314 45 H 2.507680 4.192816 2.725476 9.139263 3.744960 46 H 5.566475 6.846308 2.972418 9.619667 6.560276 47 H 6.612987 7.848082 3.467452 10.531931 7.687567 48 H 6.029054 6.828490 4.172789 11.314933 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534530 0.000000 16 C 5.431624 2.956344 2.519630 1.506444 2.483366 17 C 7.213085 4.762175 4.813478 3.913986 4.678869 18 C 6.667166 4.353033 4.272871 3.670874 4.347054 19 C 10.385758 8.933556 8.947015 8.926925 9.259591 20 C 7.386362 5.330595 5.292683 4.938315 5.478890 21 C 8.372709 6.360322 6.527314 6.144201 6.769021 22 C 9.256069 7.441155 7.598466 7.344071 7.883119 23 C 9.257113 7.635369 7.636903 7.540426 7.922585 24 C 8.374863 6.804603 6.617308 6.602953 6.862114 25 C 7.393784 5.607308 5.359737 5.239836 5.551354 26 C 3.205036 2.505160 1.524030 2.531368 3.009605 27 C 3.569661 3.563509 2.535950 3.625589 3.681195 28 C 4.204101 4.693593 3.806596 4.771751 4.692905 29 C 4.523409 5.049162 4.346903 5.122645 5.146827 30 C 4.235855 4.365413 3.842878 4.415226 4.688507 31 C 3.582361 3.090258 2.554042 3.111854 3.648937 32 H 3.129744 4.454817 5.178720 6.607737 7.554661 33 H 1.081590 2.861299 3.526446 4.816830 5.837198 34 H 4.286262 2.623754 1.931512 2.535155 3.104340 35 H 4.894160 2.767989 2.165905 1.093312 2.160812 36 H 8.138219 5.719982 5.871731 4.950027 5.679524 37 H 8.608099 6.503313 6.806531 6.303170 7.046141 38 H 10.094323 8.299877 8.557971 8.275943 8.865291 39 H 8.629298 7.271673 6.968830 7.084547 7.205191 40 H 6.840978 5.127939 4.648383 4.614638 4.772263 41 H 3.862399 3.811516 2.736678 3.877048 3.824737 42 H 5.346658 6.093768 5.429759 6.175059 6.117203 43 H 4.899800 5.042318 4.687668 5.084943 5.405501 44 H 2.747935 1.091580 2.187543 2.818087 4.240466 45 H 3.314352 1.091654 2.179216 2.761390 4.184372 46 H 5.982371 4.193078 2.765705 2.163124 1.091755 47 H 6.787213 4.713365 3.502533 2.171118 1.092226 48 H 5.787524 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026197 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316093 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937723 3.764526 2.456348 2.420410 25 C 4.154593 3.757231 2.486658 3.723963 1.399860 26 C 3.861346 6.237152 5.763761 10.335515 6.785595 27 C 4.890113 7.258669 6.596397 10.621777 7.433174 28 C 6.140460 8.542982 7.946293 11.971177 8.814873 29 C 6.575290 8.973349 8.565768 12.989029 9.583418 30 C 5.852850 8.173765 7.947285 12.763701 9.096325 31 C 4.503856 6.807980 6.584596 11.500528 7.753976 32 H 6.773952 7.998774 7.095086 8.946514 7.191488 33 H 5.693383 7.603758 7.196349 11.290312 8.066562 34 H 2.520428 4.276865 3.260448 7.141414 3.854670 35 H 2.120298 4.255843 4.327323 9.806130 5.703017 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817412 2.737761 2.724223 4.589513 2.159782 38 H 6.862662 5.071587 4.650640 2.671213 3.405930 39 H 6.184768 5.878036 4.636285 2.673148 3.405366 40 H 3.773058 4.023578 2.683424 4.600162 2.149239 41 H 4.929688 7.190506 6.351824 9.893575 7.003713 42 H 7.640945 10.040311 9.644299 14.015384 10.657401 43 H 6.484586 8.710014 8.627451 13.633692 9.850302 44 H 3.350843 5.077109 4.945556 9.820761 6.065280 45 H 2.564651 3.917584 3.498754 8.054255 4.423658 46 H 2.756092 4.794469 4.178824 8.560443 5.074209 47 H 2.696596 4.495761 4.397926 9.428010 5.583067 48 H 3.437422 5.712149 5.401729 10.235124 6.524621 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042883 9.093787 9.061969 7.971387 6.754752 27 C 8.751016 9.672300 9.444922 8.241386 7.146420 28 C 10.132816 11.058616 10.814652 9.593400 8.518199 29 C 10.859750 11.884546 11.769901 10.607443 9.452333 30 C 10.304327 11.425937 11.472140 10.405717 9.165799 31 C 8.940041 10.082328 10.183065 9.164775 7.896111 32 H 7.982285 8.432882 8.146410 7.365883 6.854401 33 H 9.077823 10.047921 10.109763 9.213245 8.150580 34 H 5.174306 6.057487 5.889055 4.773863 3.597164 35 H 6.796322 8.068483 8.396101 7.547155 6.170822 36 H 2.925991 4.245396 5.259719 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393386 2.146543 1.083821 41 H 8.343114 9.149827 8.788606 7.530032 6.536137 42 H 11.939410 12.954792 12.814481 11.632927 10.497736 43 H 11.007508 12.181127 12.313540 11.296731 10.024937 44 H 7.008691 8.169682 8.492729 7.736848 6.502500 45 H 5.355992 6.449649 6.740594 6.029521 4.845894 46 H 6.431632 7.416975 7.286487 6.129542 4.898027 47 H 6.784137 7.936626 8.077147 7.109162 5.797219 48 H 7.829231 8.930201 8.920979 7.809476 6.527283 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554552 5.485328 6.280373 7.059681 7.113794 33 H 3.026870 3.487282 3.855192 3.856288 3.435110 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739969 4.020297 4.968253 5.018358 4.062286 36 H 7.287980 8.332382 9.610014 10.006601 9.160395 37 H 8.325697 9.172152 10.535231 11.145478 10.466485 38 H 10.066361 10.689621 12.075817 12.870015 12.364821 39 H 8.212282 8.300887 9.605862 10.714786 10.652827 40 H 5.947460 6.223877 7.576577 8.563086 8.369595 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899996 4.950439 4.019819 45 H 3.456556 4.470871 5.687096 6.109394 5.412458 46 H 3.350335 3.701532 4.811689 5.527920 5.299270 47 H 4.010483 4.736437 5.665500 5.999404 5.443906 48 H 2.669621 3.181068 3.946569 4.291786 3.922666 31 32 33 34 35 31 C 0.000000 32 H 6.409402 0.000000 33 H 2.986493 4.162658 0.000000 34 H 4.436318 4.886867 4.869244 0.000000 35 H 2.792338 7.124764 4.744671 3.536189 0.000000 36 H 7.799136 8.818138 8.532561 5.316166 5.198977 37 H 9.084502 8.445228 9.244980 5.701557 6.801169 38 H 11.008110 9.197412 10.888865 7.080176 8.937889 39 H 9.483531 7.405466 9.496245 5.052380 8.091738 40 H 7.155500 6.468894 7.561547 2.809148 5.629089 41 H 3.371488 5.128946 4.060090 3.180575 4.515074 42 H 3.388359 7.822336 4.617684 6.935595 6.025898 43 H 2.133850 7.911380 3.967263 6.558013 4.529551 44 H 2.788529 5.163078 2.713090 3.618791 2.592109 45 H 4.095023 4.590951 3.806559 2.511067 3.091585 46 H 4.293518 7.293236 6.157304 2.655516 3.062374 47 H 4.447102 8.529566 6.765448 3.931321 2.517694 48 H 3.119449 7.773445 5.643890 3.749549 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309666 0.000000 38 H 4.711940 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747394 4.295793 4.958643 2.481678 0.000000 41 H 8.267225 8.877203 10.190166 7.484709 5.566209 42 H 11.068912 12.228612 13.944406 11.701715 9.589327 43 H 9.644323 11.083456 13.086458 11.598494 9.273454 44 H 5.964820 7.004215 8.971391 8.267102 6.075290 45 H 4.824956 5.460560 7.270235 6.604345 4.538412 46 H 5.807154 6.867411 8.445303 6.357523 4.010911 47 H 5.388833 6.974151 8.871867 7.525260 5.128640 48 H 6.710669 8.108239 9.922732 8.075956 5.683210 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947210 4.492623 0.000000 45 H 4.550985 7.164389 6.059837 1.779224 0.000000 46 H 3.530348 6.492410 6.135811 4.755698 4.369861 47 H 4.901912 6.921632 6.028565 4.926374 4.844847 48 H 3.519743 5.195819 4.634692 4.446661 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367030 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922146111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000021 0.000005 -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 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2242 203. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 -0.000004341 -0.000002128 2 9 -0.000001149 -0.000001797 -0.000000540 3 9 0.000001986 0.000004313 0.000001506 4 8 0.000000722 0.000001260 0.000000422 5 7 -0.000002672 0.000001029 0.000001425 6 7 -0.000003069 0.000001995 0.000001837 7 7 -0.000003952 0.000003194 0.000002748 8 7 0.000000778 -0.000001270 -0.000000815 9 7 0.000001215 0.000001537 0.000000393 10 6 -0.000003753 0.000003185 0.000002799 11 6 -0.000003577 0.000001820 0.000002083 12 6 -0.000001984 -0.000000351 0.000000446 13 6 -0.000000031 0.000000013 0.000000017 14 6 0.000000874 -0.000001501 -0.000001062 15 6 0.000002862 -0.000001168 -0.000001450 16 6 0.000000742 -0.000002195 -0.000001194 17 6 0.000000031 -0.000003876 -0.000001910 18 6 0.000000455 -0.000002225 -0.000001390 19 6 0.000001040 0.000000888 0.000000077 20 6 0.000000559 -0.000001448 -0.000000869 21 6 -0.000000173 -0.000002226 -0.000001043 22 6 0.000000022 -0.000001502 -0.000000702 23 6 0.000000867 0.000000128 -0.000000246 24 6 0.000001667 0.000000909 -0.000000056 25 6 0.000001468 0.000000136 -0.000000400 26 6 0.000000213 0.000000670 0.000000268 27 6 0.000001039 0.000002240 0.000000768 28 6 0.000001153 0.000002817 0.000001036 29 6 0.000000577 0.000001863 0.000000741 30 6 -0.000000211 0.000000294 0.000000196 31 6 -0.000000385 -0.000000292 -0.000000035 32 1 -0.000004022 0.000004165 0.000003307 33 1 -0.000003477 0.000001320 0.000001728 34 1 0.000000690 0.000000834 0.000000192 35 1 0.000000311 -0.000002461 -0.000001299 36 1 -0.000000274 -0.000004853 -0.000002295 37 1 -0.000000892 -0.000003444 -0.000001423 38 1 -0.000000581 -0.000002090 -0.000000855 39 1 0.000002319 0.000002144 0.000000325 40 1 0.000002038 0.000000760 -0.000000250 41 1 0.000001500 0.000003005 0.000001012 42 1 0.000000731 0.000002361 0.000000934 43 1 -0.000000702 -0.000000512 -0.000000031 44 1 -0.000002603 -0.000001277 0.000000188 45 1 -0.000002185 -0.000000853 0.000000233 46 1 0.000003414 -0.000000200 -0.000001161 47 1 0.000003468 -0.000002249 -0.000002190 48 1 0.000003082 -0.000000750 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004853 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000035 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 99 DE= -1.14D-11 DEPred=-9.79D-12 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00147 0.00284 0.00322 0.00406 0.00696 Eigenvalues --- 0.01002 0.01106 0.01274 0.01392 0.01645 Eigenvalues --- 0.01692 0.01822 0.01937 0.02100 0.02108 Eigenvalues --- 0.02153 0.02161 0.02192 0.02200 0.02204 Eigenvalues --- 0.02211 0.02220 0.02228 0.02231 0.02240 Eigenvalues --- 0.02258 0.02267 0.02277 0.02292 0.02479 Eigenvalues --- 0.02489 0.02724 0.03137 0.03600 0.04576 Eigenvalues --- 0.04949 0.05088 0.05415 0.05569 0.05676 Eigenvalues --- 0.05772 0.05943 0.06540 0.06950 0.07174 Eigenvalues --- 0.08187 0.08270 0.08561 0.09597 0.12757 Eigenvalues --- 0.15157 0.15408 0.15926 0.15968 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16033 0.16046 0.16163 0.16939 0.17481 Eigenvalues --- 0.18919 0.19991 0.21868 0.21964 0.22039 Eigenvalues --- 0.22764 0.22978 0.23462 0.23782 0.24212 Eigenvalues --- 0.24636 0.24827 0.24912 0.24977 0.24994 Eigenvalues --- 0.25237 0.25722 0.25999 0.27042 0.27824 Eigenvalues --- 0.29283 0.29419 0.30278 0.30803 0.31765 Eigenvalues --- 0.33239 0.33560 0.34147 0.34561 0.34579 Eigenvalues --- 0.34680 0.34727 0.35012 0.35393 0.35491 Eigenvalues --- 0.35526 0.35546 0.35571 0.35591 0.35716 Eigenvalues --- 0.35857 0.35923 0.36240 0.36424 0.37599 Eigenvalues --- 0.38578 0.39243 0.40496 0.42524 0.42785 Eigenvalues --- 0.43279 0.43740 0.45804 0.45923 0.46663 Eigenvalues --- 0.46940 0.47134 0.47513 0.47743 0.48036 Eigenvalues --- 0.48107 0.49417 0.50159 0.50889 0.52566 Eigenvalues --- 0.52972 0.53993 0.54598 0.57204 0.60104 Eigenvalues --- 0.64677 0.68208 1.29711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.07180638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59984 0.40016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 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-0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61644 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.012058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963143 7.935232 6.652527 2 9 0 -2.032130 10.792556 2.892820 3 9 0 2.331550 9.568323 -0.072454 4 8 0 1.107693 8.410901 4.417659 5 7 0 1.139577 11.153882 5.063904 6 7 0 2.169576 10.877951 5.888364 7 7 0 2.735948 12.511895 4.433113 8 7 0 -0.479086 7.355673 6.488457 9 7 0 3.707033 4.240098 12.055719 10 6 0 3.099805 11.716773 5.474169 11 6 0 1.497521 12.123494 4.200603 12 6 0 -0.086631 10.387391 5.130822 13 6 0 -0.046793 9.169963 4.171861 14 6 0 -1.327749 8.298835 4.358223 15 6 0 -1.293925 7.069418 3.440524 16 6 0 -1.458086 7.853053 5.791284 17 6 0 -2.195111 7.250858 8.028198 18 6 0 -0.874509 7.014118 7.766945 19 6 0 2.935976 4.712592 11.333143 20 6 0 0.108778 6.431311 8.698234 21 6 0 -0.140754 6.387466 10.075644 22 6 0 0.780833 5.822388 10.942785 23 6 0 1.975710 5.298411 10.436269 24 6 0 2.241120 5.346043 9.063878 25 6 0 1.310376 5.910185 8.204070 26 6 0 0.049450 9.668486 2.734891 27 6 0 1.164465 9.370404 1.952915 28 6 0 1.249253 9.868029 0.661427 29 6 0 0.262436 10.663475 0.101312 30 6 0 -0.854617 10.967642 0.872848 31 6 0 -0.938852 10.468355 2.161502 32 1 0 4.072580 11.761427 5.942233 33 1 0 0.829852 12.506562 3.440791 34 1 0 1.008743 8.009123 5.298374 35 1 0 -2.196724 8.914548 4.111014 36 1 0 -2.751905 7.043236 8.929658 37 1 0 -1.053375 6.814337 10.477939 38 1 0 0.587648 5.791419 12.009062 39 1 0 3.170208 4.940059 8.680009 40 1 0 1.505389 5.945506 7.138523 41 1 0 1.961447 8.760595 2.358356 42 1 0 0.373070 11.032133 -0.911280 43 1 0 -1.659549 11.585372 0.492316 44 1 0 -0.930292 11.037342 4.891350 45 1 0 -0.179724 10.045058 6.163222 46 1 0 -0.401002 6.477154 3.649902 47 1 0 -2.177280 6.448371 3.604676 48 1 0 -1.274159 7.375567 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813158 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668255 4.225624 4.795681 0.000000 5 N 5.451215 3.860555 5.506085 2.818261 0.000000 6 N 5.965597 5.160903 6.105139 3.062173 1.347877 7 N 7.638801 5.297471 5.397063 4.412437 2.188721 8 N 2.556041 5.210826 7.472686 2.814175 4.367586 9 N 9.345573 12.642444 13.318202 9.082517 10.162564 10 C 7.242093 5.818444 5.997589 4.001688 2.080302 11 C 6.591737 3.992509 5.048120 3.739308 1.346685 12 C 4.074677 2.992955 5.795908 2.416924 1.447609 13 C 4.022856 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976945 5.884978 2.438744 3.838876 15 C 3.721947 3.834929 5.632905 2.919271 5.023957 16 C 1.735999 4.167889 7.189361 2.963320 4.262910 17 C 1.717763 6.240376 9.564615 5.028937 5.927966 18 C 2.540230 6.274853 8.846409 4.134955 5.338597 19 C 8.191042 11.527666 12.410926 8.052579 9.166276 20 C 3.985398 7.570124 9.576353 4.820782 6.047610 21 C 4.698850 8.635687 10.918518 6.137240 7.033883 22 C 6.073531 9.870019 11.737642 7.027411 7.944481 23 C 6.757352 10.156379 11.348658 6.831158 7.990492 24 C 6.293081 9.274003 10.065206 5.680261 7.137520 25 C 4.977054 7.951054 9.106350 4.542199 6.114423 26 C 5.237151 2.370959 3.619282 2.352255 2.969693 27 C 6.417416 3.622727 2.345928 2.645530 3.586037 28 C 7.574515 4.074474 1.341556 4.031444 4.587728 29 C 7.795261 3.615827 2.347506 4.941599 5.063318 30 C 6.859015 2.344670 3.606016 4.790957 4.645045 31 C 5.539294 1.354691 4.061545 3.675828 3.635072 32 H 8.040254 6.892395 6.634557 4.726616 3.121391 33 H 6.752712 3.380684 4.819879 4.219704 2.135455 34 H 4.197031 4.772955 5.746887 0.973076 3.156201 35 H 2.829443 2.244550 6.199524 3.356615 4.129591 36 H 2.454711 7.142751 10.642161 6.093041 6.854567 37 H 4.420112 8.620801 11.417221 6.629195 7.276844 38 H 6.774697 10.722895 12.777685 8.047456 8.791806 39 H 7.120375 9.736920 9.936286 5.870975 7.470695 40 H 4.915586 7.350777 8.112061 3.693161 5.618278 41 H 6.585797 4.512557 2.588095 2.256526 3.704495 42 H 8.827927 4.507056 2.584959 5.983988 6.025378 43 H 7.278124 2.555346 4.507364 5.757015 5.377797 44 H 4.105766 2.295233 6.118577 3.357970 2.080315 45 H 3.526784 3.832191 6.739245 2.715678 2.044149 46 H 4.207888 4.675088 5.556807 2.570018 5.122946 47 H 3.481054 4.404514 6.601888 3.911970 5.939083 48 H 4.616993 3.535674 4.887089 3.293598 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447692 6.414632 0.000000 9 N 9.190273 11.290250 7.630518 0.000000 10 C 1.319282 1.359562 5.732053 9.979288 0.000000 11 C 2.202630 1.318566 5.645650 11.346045 2.086793 12 C 2.430019 3.601009 3.344922 10.006762 3.469656 13 C 3.282667 4.356651 2.974078 10.027462 4.252449 14 C 4.607001 5.853983 2.479451 10.053547 5.703584 15 C 5.700236 6.844390 3.167933 10.355491 6.711072 16 C 4.724337 6.413997 1.300721 8.886789 5.983582 17 C 6.065079 8.057201 2.307928 7.753767 7.382655 18 C 5.265428 7.373967 1.381142 6.861435 6.570157 19 C 8.261031 10.415352 6.489954 1.157538 9.133070 20 C 5.649324 7.878248 2.466404 5.387165 6.875824 21 C 6.560137 8.810347 3.730926 4.830874 7.750891 22 C 7.282478 9.536656 4.876413 3.507835 8.368224 23 C 7.200853 9.415423 5.083658 2.596174 8.190324 24 C 6.378951 8.546244 4.250992 3.510431 7.362714 25 C 5.547920 7.735305 2.869659 4.834082 6.661147 26 C 3.987748 4.264529 4.440462 11.389606 4.582989 27 C 4.332517 4.299989 5.227957 11.612550 4.652979 28 C 5.402574 4.840031 6.576729 12.943885 5.477671 29 C 6.096980 5.319720 7.230976 14.001173 6.166659 30 C 5.857405 5.286999 6.687481 13.824800 6.113166 31 C 4.870277 4.779166 5.350019 12.580578 5.370573 32 H 2.098774 2.151100 6.358198 9.699418 1.080449 33 H 3.230766 2.148938 6.126437 12.281269 3.148186 34 H 3.150523 4.899681 2.014182 8.194389 4.260295 35 H 5.106712 6.113584 3.321536 10.946376 6.145232 36 H 6.940856 8.957772 3.350043 7.703746 8.247718 37 H 6.925645 9.130228 4.066795 5.637160 8.143740 38 H 8.114077 10.352536 5.836257 3.484154 9.172000 39 H 6.637252 8.692377 4.894430 3.489060 7.497082 40 H 5.131574 7.207703 2.519782 5.651059 6.214480 41 H 4.121586 4.356228 4.998774 10.840701 4.443325 42 H 7.034655 6.027888 8.306541 15.012998 6.976946 43 H 6.654321 5.975677 7.432197 14.712768 6.891123 44 H 3.260157 3.978140 4.038443 10.910338 4.128314 45 H 2.507682 4.192816 2.725470 9.139254 3.744961 46 H 5.566471 6.846311 2.972421 9.619673 6.560275 47 H 6.612985 7.848085 3.467456 10.531938 7.687566 48 H 6.029051 6.828493 4.172791 11.314938 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333028 1.550266 0.000000 14 C 4.757627 2.549381 1.560270 0.000000 15 C 5.823537 3.914538 2.549997 1.534530 0.000000 16 C 5.431625 2.956343 2.519629 1.506444 2.483366 17 C 7.213085 4.762175 4.813478 3.913986 4.678868 18 C 6.667163 4.353030 4.272870 3.670874 4.347055 19 C 10.385748 8.933548 8.947012 8.926925 9.259596 20 C 7.386356 5.330589 5.292681 4.938315 5.478893 21 C 8.372699 6.360314 6.527311 6.144200 6.769024 22 C 9.256058 7.441146 7.598463 7.344070 7.883122 23 C 9.257103 7.635361 7.636900 7.540427 7.922590 24 C 8.374857 6.804597 6.617306 6.602954 6.862119 25 C 7.393780 5.607303 5.359736 5.239837 5.551358 26 C 3.205041 2.505160 1.524030 2.531368 3.009606 27 C 3.569668 3.563509 2.535950 3.625589 3.681196 28 C 4.204108 4.693593 3.806596 4.771751 4.692906 29 C 4.523414 5.049162 4.346903 5.122645 5.146829 30 C 4.235858 4.365414 3.842878 4.415226 4.688508 31 C 3.582364 3.090258 2.554043 3.111855 3.648938 32 H 3.129744 4.454817 5.178719 6.607736 7.554659 33 H 1.081590 2.861299 3.526451 4.816833 5.837205 34 H 4.286264 2.623752 1.931512 2.535156 3.104341 35 H 4.894161 2.767990 2.165905 1.093312 2.160812 36 H 8.138219 5.719984 5.871732 4.950027 5.679523 37 H 8.608088 6.503304 6.806526 6.303169 7.046143 38 H 10.094310 8.299867 8.557967 8.275943 8.865294 39 H 8.629294 7.271668 6.968830 7.084549 7.205197 40 H 6.840978 5.127936 4.648384 4.614640 4.772267 41 H 3.862407 3.811516 2.736678 3.877048 3.824737 42 H 5.346663 6.093769 5.429759 6.175060 6.117204 43 H 4.899802 5.042318 4.687668 5.084944 5.405503 44 H 2.747933 1.091580 2.187542 2.818087 4.240466 45 H 3.314351 1.091654 2.179216 2.761390 4.184371 46 H 5.982376 4.193078 2.765706 2.163124 1.091755 47 H 6.787217 4.713365 3.502532 2.171118 1.092226 48 H 5.787529 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026197 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316093 5.196788 4.265289 1.438637 2.790997 24 C 5.538871 4.937723 3.764526 2.456348 2.420410 25 C 4.154594 3.757230 2.486658 3.723963 1.399860 26 C 3.861346 6.237152 5.763761 10.335514 6.785593 27 C 4.890113 7.258670 6.596397 10.621776 7.433174 28 C 6.140460 8.542982 7.946293 11.971177 8.814873 29 C 6.575290 8.973350 8.565768 12.989028 9.583417 30 C 5.852850 8.173765 7.947284 12.763699 9.096324 31 C 4.503857 6.807980 6.584595 11.500526 7.753975 32 H 6.773952 7.998777 7.095083 8.946499 7.191481 33 H 5.693384 7.603757 7.196346 11.290303 8.066556 34 H 2.520429 4.276867 3.260448 7.141413 3.854670 35 H 2.120298 4.255842 4.327322 9.806130 5.703016 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737762 2.724223 4.589513 2.159782 38 H 6.862662 5.071587 4.650640 2.671213 3.405930 39 H 6.184769 5.878035 4.636285 2.673148 3.405366 40 H 3.773059 4.023577 2.683424 4.600162 2.149239 41 H 4.929689 7.190507 6.351824 9.893575 7.003714 42 H 7.640945 10.040312 9.644299 14.015383 10.657400 43 H 6.484586 8.710015 8.627450 13.633689 9.850301 44 H 3.350842 5.077110 4.945553 9.820752 6.065275 45 H 2.564650 3.917585 3.498750 8.054245 4.423651 46 H 2.756092 4.794468 4.178826 8.560449 5.074213 47 H 2.696596 4.495759 4.397928 9.428017 5.583072 48 H 3.437422 5.712148 5.401730 10.235128 6.524624 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042880 9.093784 9.061967 7.971386 6.754752 27 C 8.751014 9.672298 9.444922 8.241387 7.146422 28 C 10.132815 11.058614 10.814652 9.593401 8.518200 29 C 10.859748 11.884544 11.769900 10.607443 9.452334 30 C 10.304323 11.425934 11.472138 10.405716 9.165799 31 C 8.940037 10.082324 10.183063 9.164775 7.896111 32 H 7.982276 8.432870 8.146398 7.365871 6.854393 33 H 9.077813 10.047910 10.109755 9.213241 8.150577 34 H 5.174305 6.057485 5.889053 4.773863 3.597164 35 H 6.796321 8.068481 8.396101 7.547155 6.170823 36 H 2.925992 4.245396 5.259718 5.275299 4.279300 37 H 1.084867 2.136438 3.387496 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393386 2.146543 1.083821 41 H 8.343113 9.149827 8.788606 7.530034 6.536138 42 H 11.939408 12.954789 12.814480 11.632928 10.497738 43 H 11.007505 12.181123 12.313537 11.296731 10.024937 44 H 7.008682 8.169673 8.492721 7.736842 6.502495 45 H 5.355983 6.449639 6.740585 6.029514 4.845888 46 H 6.431636 7.416980 7.286493 6.129548 4.898032 47 H 6.784142 7.936632 8.077153 7.109168 5.797225 48 H 7.829233 8.930205 8.920983 7.809480 6.527287 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554549 5.485324 6.280369 7.059678 7.113791 33 H 3.026879 3.487295 3.855206 3.856300 3.435119 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739969 4.020297 4.968253 5.018359 4.062286 36 H 7.287980 8.332383 9.610014 10.006601 9.160396 37 H 8.325693 9.172149 10.535228 11.145474 10.466480 38 H 10.066357 10.689619 12.075815 12.870012 12.364816 39 H 8.212282 8.300889 9.605864 10.714788 10.652828 40 H 5.947462 6.223880 7.576580 8.563089 8.369598 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975058 4.899996 4.950438 4.019819 45 H 3.456556 4.470871 5.687096 6.109394 5.412458 46 H 3.350336 3.701534 4.811691 5.527922 5.299272 47 H 4.010484 4.736438 5.665501 5.999405 5.443907 48 H 2.669622 3.181069 3.946570 4.291788 3.922668 31 32 33 34 35 31 C 0.000000 32 H 6.409400 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436318 4.886863 4.869248 0.000000 35 H 2.792339 7.124764 4.744674 3.536190 0.000000 36 H 7.799137 8.818142 8.532560 5.316167 5.198977 37 H 9.084497 8.445220 9.244967 5.701555 6.801166 38 H 11.008105 9.197400 10.888851 7.080174 8.937887 39 H 9.483532 7.405455 9.496244 5.052380 8.091739 40 H 7.155503 6.468888 7.561549 2.809149 5.629091 41 H 3.371488 5.128942 4.060103 3.180575 4.515074 42 H 3.388359 7.822332 4.617696 6.935595 6.025898 43 H 2.133850 7.911378 3.967268 6.558014 4.529552 44 H 2.788528 5.163078 2.713086 3.618790 2.592110 45 H 4.095023 4.590953 3.806557 2.511066 3.091585 46 H 4.293519 7.293234 6.157312 2.655517 3.062374 47 H 4.447103 8.529565 6.765454 3.931323 2.517694 48 H 3.119450 7.773442 5.643899 3.749549 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309669 0.000000 38 H 4.711941 2.466507 0.000000 39 H 6.289443 4.958238 4.298490 0.000000 40 H 4.747392 4.295793 4.958643 2.481678 0.000000 41 H 8.267225 8.877201 10.190165 7.484711 5.566212 42 H 11.068913 12.228608 13.944403 11.701717 9.589330 43 H 9.644324 11.083451 13.086453 11.598494 9.273457 44 H 5.964821 7.004205 8.971381 8.267097 6.075288 45 H 4.824958 5.460550 7.270224 6.604338 4.538408 46 H 5.807152 6.867413 8.445307 6.357529 4.010916 47 H 5.388831 6.974155 8.871873 7.525267 5.128645 48 H 6.710668 8.108239 9.922735 8.075962 5.683215 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492622 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530348 6.492411 6.135812 4.755698 4.369861 47 H 4.901912 6.921633 6.028566 4.926374 4.844847 48 H 3.519743 5.195820 4.634694 4.446661 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367030 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922732027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000012 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3035 2934. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1360 733. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000152 -0.000004167 -0.000002068 2 9 -0.000001174 -0.000001830 -0.000000524 3 9 0.000001944 0.000004331 0.000001546 4 8 0.000000752 0.000001311 0.000000394 5 7 -0.000002738 0.000001073 0.000001507 6 7 -0.000003179 0.000002142 0.000001889 7 7 -0.000003933 0.000003228 0.000002771 8 7 0.000000667 -0.000001337 -0.000000713 9 7 0.000001194 0.000001510 0.000000362 10 6 -0.000003735 0.000003122 0.000002791 11 6 -0.000003537 0.000001582 0.000001937 12 6 -0.000001881 -0.000000279 0.000000469 13 6 -0.000000004 -0.000000008 0.000000031 14 6 0.000000881 -0.000001530 -0.000001112 15 6 0.000002847 -0.000001165 -0.000001464 16 6 0.000000791 -0.000002336 -0.000001180 17 6 0.000000079 -0.000003957 -0.000001880 18 6 0.000000542 -0.000002166 -0.000001495 19 6 0.000001135 0.000000863 0.000000185 20 6 0.000000547 -0.000001431 -0.000000877 21 6 -0.000000156 -0.000002243 -0.000001095 22 6 -0.000000079 -0.000001469 -0.000000707 23 6 0.000000868 0.000000115 -0.000000274 24 6 0.000001649 0.000000929 -0.000000122 25 6 0.000001416 0.000000188 -0.000000389 26 6 0.000000224 0.000000646 0.000000301 27 6 0.000001076 0.000002234 0.000000756 28 6 0.000001178 0.000002827 0.000000964 29 6 0.000000582 0.000001842 0.000000758 30 6 -0.000000198 0.000000269 0.000000184 31 6 -0.000000411 -0.000000232 -0.000000058 32 1 -0.000004026 0.000004197 0.000003330 33 1 -0.000003475 0.000001310 0.000001670 34 1 0.000000674 0.000000832 0.000000209 35 1 0.000000298 -0.000002421 -0.000001318 36 1 -0.000000290 -0.000004848 -0.000002308 37 1 -0.000000889 -0.000003459 -0.000001414 38 1 -0.000000578 -0.000002113 -0.000000837 39 1 0.000002336 0.000002142 0.000000337 40 1 0.000002049 0.000000769 -0.000000225 41 1 0.000001508 0.000003019 0.000001030 42 1 0.000000731 0.000002351 0.000000941 43 1 -0.000000710 -0.000000526 -0.000000027 44 1 -0.000002621 -0.000001262 0.000000185 45 1 -0.000002175 -0.000000864 0.000000235 46 1 0.000003418 -0.000000192 -0.000001158 47 1 0.000003470 -0.000002249 -0.000002188 48 1 0.000003087 -0.000000748 -0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004848 RMS 0.000001837 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 0.000000067 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 17 100 DE= 4.05D-11 DEPred=-3.01D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00209 0.00296 0.00406 0.00701 Eigenvalues --- 0.01013 0.01143 0.01280 0.01373 0.01645 Eigenvalues --- 0.01678 0.01822 0.01934 0.02101 0.02112 Eigenvalues --- 0.02153 0.02161 0.02191 0.02201 0.02204 Eigenvalues --- 0.02210 0.02221 0.02227 0.02231 0.02240 Eigenvalues --- 0.02260 0.02268 0.02277 0.02294 0.02479 Eigenvalues --- 0.02488 0.02693 0.03144 0.03601 0.04567 Eigenvalues --- 0.04953 0.05164 0.05443 0.05568 0.05676 Eigenvalues --- 0.05800 0.05946 0.06543 0.06890 0.07425 Eigenvalues --- 0.08171 0.08273 0.08542 0.09602 0.12839 Eigenvalues --- 0.15382 0.15561 0.15931 0.15971 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16031 0.16050 0.16149 0.16905 0.17822 Eigenvalues --- 0.18898 0.20140 0.21922 0.22042 0.22160 Eigenvalues --- 0.22838 0.22982 0.23466 0.23774 0.24242 Eigenvalues --- 0.24639 0.24838 0.24923 0.24962 0.24991 Eigenvalues --- 0.25219 0.25790 0.26023 0.27230 0.28097 Eigenvalues --- 0.29293 0.29469 0.30072 0.30673 0.32061 Eigenvalues --- 0.33239 0.33663 0.34431 0.34566 0.34616 Eigenvalues --- 0.34721 0.34838 0.35006 0.35393 0.35491 Eigenvalues --- 0.35525 0.35546 0.35581 0.35606 0.35720 Eigenvalues --- 0.35849 0.35947 0.36337 0.36588 0.37741 Eigenvalues --- 0.38770 0.39324 0.40517 0.42525 0.42924 Eigenvalues --- 0.43338 0.43865 0.45809 0.46079 0.46705 Eigenvalues --- 0.46951 0.47146 0.47543 0.47749 0.48071 Eigenvalues --- 0.48135 0.49366 0.50349 0.50827 0.52569 Eigenvalues --- 0.53242 0.54027 0.54635 0.57180 0.60195 Eigenvalues --- 0.64714 0.68868 1.29772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-9.69506102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52684737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73559 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94849 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26012 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14273 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94490 A16 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 A17 1.85667 0.00000 0.00000 -0.00001 -0.00001 1.85666 A18 1.93023 -0.00000 0.00000 0.00001 0.00001 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 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0.00000 0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 -0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 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0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13189 -0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.511812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963145 7.935243 6.652538 2 9 0 -2.032140 10.792555 2.892807 3 9 0 2.331536 9.568292 -0.072460 4 8 0 1.107687 8.410926 4.417672 5 7 0 1.139581 11.153888 5.063906 6 7 0 2.169530 10.877989 5.888440 7 7 0 2.736013 12.511831 4.433115 8 7 0 -0.479085 7.355693 6.488463 9 7 0 3.707049 4.240090 12.055699 10 6 0 3.099798 11.716764 5.474239 11 6 0 1.497592 12.123438 4.200562 12 6 0 -0.086641 10.387419 5.130810 13 6 0 -0.046801 9.169979 4.171861 14 6 0 -1.327759 8.298853 4.358231 15 6 0 -1.293943 7.069436 3.440532 16 6 0 -1.458087 7.853072 5.791293 17 6 0 -2.195109 7.250863 8.028203 18 6 0 -0.874506 7.014128 7.766950 19 6 0 2.935990 4.712588 11.333127 20 6 0 0.108784 6.431318 8.698234 21 6 0 -0.140773 6.387407 10.075638 22 6 0 0.780817 5.822326 10.942773 23 6 0 1.975722 5.298411 10.436259 24 6 0 2.241156 5.346107 9.063875 25 6 0 1.310409 5.910252 8.204072 26 6 0 0.049440 9.668486 2.734887 27 6 0 1.164454 9.370396 1.952912 28 6 0 1.249241 9.868008 0.661419 29 6 0 0.262423 10.663448 0.101298 30 6 0 -0.854629 10.967624 0.872832 31 6 0 -0.938863 10.468350 2.161492 32 1 0 4.072549 11.761428 5.942352 33 1 0 0.829969 12.506469 3.440691 34 1 0 1.008733 8.009147 5.298387 35 1 0 -2.196734 8.914568 4.111028 36 1 0 -2.751903 7.043237 8.929662 37 1 0 -1.053417 6.814227 10.477933 38 1 0 0.587612 5.791306 12.009045 39 1 0 3.170264 4.940170 8.680007 40 1 0 1.505442 5.945620 7.138530 41 1 0 1.961435 8.760590 2.358358 42 1 0 0.373056 11.032096 -0.911298 43 1 0 -1.659561 11.585351 0.492294 44 1 0 -0.930291 11.037379 4.891323 45 1 0 -0.179751 10.045093 6.163210 46 1 0 -0.401016 6.477174 3.649897 47 1 0 -2.177294 6.448387 3.604695 48 1 0 -1.274194 7.375587 2.392167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813168 0.000000 3 F 8.713558 5.416022 0.000000 4 O 4.668252 4.225622 4.795684 0.000000 5 N 5.451219 3.860576 5.506099 2.818240 0.000000 6 N 5.965564 5.160925 6.105234 3.062200 1.347876 7 N 7.638808 5.297522 5.397057 4.412380 2.188721 8 N 2.556042 5.210829 7.472677 2.814168 4.367576 9 N 9.345576 12.642455 13.318184 9.082511 10.162561 10 C 7.242070 5.818483 5.997669 4.001675 2.080301 11 C 6.591763 3.992553 5.048064 3.739239 1.346686 12 C 4.074690 2.992951 5.795909 2.416921 1.447609 13 C 4.022859 2.865362 4.881537 1.403363 2.477729 14 C 2.840871 2.976939 5.884976 2.438748 3.838875 15 C 3.721941 3.834912 5.632894 2.919286 5.023956 16 C 1.735999 4.167891 7.189355 2.963315 4.262904 17 C 1.717763 6.240387 9.564609 5.028931 5.927969 18 C 2.540232 6.274862 8.846401 4.134949 5.338595 19 C 8.191045 11.527676 12.410909 8.052572 9.166273 20 C 3.985399 7.570133 9.576341 4.820775 6.047606 21 C 4.698850 8.635720 10.918527 6.137252 7.033924 22 C 6.073531 9.870048 11.737647 7.027421 7.944516 23 C 6.757354 10.156389 11.348642 6.831151 7.990489 24 C 6.293085 9.273992 10.065169 5.680235 7.137474 25 C 4.977058 7.951041 9.106313 4.542168 6.114371 26 C 5.237155 2.370958 3.619282 2.352256 2.969707 27 C 6.417415 3.622727 2.345928 2.645533 3.586049 28 C 7.574516 4.074475 1.341555 4.031446 4.587746 29 C 7.795263 3.615827 2.347507 4.941599 5.063340 30 C 6.859022 2.344671 3.606016 4.790958 4.645070 31 C 5.539301 1.354690 4.061545 3.675828 3.635093 32 H 8.040215 6.892436 6.634677 4.726618 3.121390 33 H 6.752761 3.380732 4.819732 4.219608 2.135454 34 H 4.197023 4.772953 5.746889 0.973076 3.156183 35 H 2.829441 2.244547 6.199529 3.356618 4.129592 36 H 2.454708 7.142763 10.642155 6.093035 6.854573 37 H 4.420111 8.620854 11.417249 6.629222 7.276921 38 H 6.774696 10.722937 12.777702 8.047474 8.791866 39 H 7.120379 9.736894 9.936230 5.870935 7.470619 40 H 4.915593 7.350743 8.112001 3.693103 5.618182 41 H 6.585793 4.512556 2.588095 2.256528 3.704498 42 H 8.827930 4.507057 2.584959 5.983989 6.025401 43 H 7.278134 2.555348 4.507364 5.757015 5.377825 44 H 4.105803 2.295229 6.118568 3.357969 2.080320 45 H 3.526782 3.832177 6.739250 2.715678 2.044146 46 H 4.207888 4.675068 5.556779 2.570031 5.122940 47 H 3.481041 4.404503 6.601880 3.911980 5.939082 48 H 4.616983 3.535646 4.887088 3.293623 5.219201 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447669 6.414598 0.000000 9 N 9.190253 11.290190 7.630519 0.000000 10 C 1.319282 1.359562 5.732015 9.979230 0.000000 11 C 2.202630 1.318566 5.645630 11.346015 2.086792 12 C 2.430015 3.601011 3.344935 10.006789 3.469654 13 C 3.282691 4.356636 2.974079 10.027467 4.252457 14 C 4.607006 5.853975 2.479452 10.053549 5.703582 15 C 5.700262 6.844372 3.167936 10.355493 6.711080 16 C 4.724316 6.413981 1.300721 8.886790 5.983557 17 C 6.065040 8.057195 2.307927 7.753770 7.382618 18 C 5.265394 7.373943 1.381142 6.861436 6.570114 19 C 8.261008 10.415294 6.489955 1.157538 9.133011 20 C 5.649292 7.878211 2.466404 5.387167 6.875773 21 C 6.560141 8.810364 3.730933 4.830874 7.750885 22 C 7.282481 9.536661 4.876417 3.507835 8.368210 23 C 7.200827 9.415370 5.083659 2.596174 8.190265 24 C 6.378890 8.546134 4.250988 3.510431 7.362610 25 C 5.547851 7.735199 2.869652 4.834083 6.661042 26 C 3.987803 4.264535 4.440459 11.389606 4.583032 27 C 4.332597 4.299979 5.227950 11.612542 4.653036 28 C 5.402661 4.840039 6.576722 12.943875 5.477746 29 C 6.097056 5.319756 7.230971 14.001166 6.166738 30 C 5.857465 5.287050 6.687480 13.824801 6.113236 31 C 4.870324 4.779205 5.350019 12.580582 5.370625 32 H 2.098774 2.151100 6.358153 9.699336 1.080449 33 H 3.230765 2.148939 6.126421 12.281245 3.148186 34 H 3.150534 4.899627 2.014171 8.194387 4.260270 35 H 5.106709 6.113593 3.321536 10.946377 6.145234 36 H 6.940812 8.957772 3.350042 7.703752 8.247680 37 H 6.925677 9.130295 4.066806 5.637159 8.143772 38 H 8.114100 10.352574 5.836264 3.484155 9.172013 39 H 6.637169 8.692221 4.894423 3.489061 7.496943 40 H 5.131472 7.207544 2.519770 5.651058 6.214334 41 H 4.121669 4.356190 4.998763 10.840687 4.443371 42 H 7.034735 6.027929 8.306536 15.012990 6.977032 43 H 6.654374 5.975743 7.432198 14.712773 6.891193 44 H 3.260144 3.978159 4.038471 10.910377 4.128314 45 H 2.507655 4.192815 2.725484 9.139294 3.744944 46 H 5.566503 6.846273 2.972431 9.619680 6.560276 47 H 6.612998 7.848070 3.467453 10.531929 7.687567 48 H 6.029094 6.828486 4.172796 11.314944 6.890340 11 12 13 14 15 11 C 0.000000 12 C 2.527631 0.000000 13 C 3.333000 1.550267 0.000000 14 C 4.757616 2.549383 1.560271 0.000000 15 C 5.823509 3.914541 2.549998 1.534531 0.000000 16 C 5.431619 2.956351 2.519630 1.506444 2.483367 17 C 7.213104 4.762195 4.813482 3.913984 4.678862 18 C 6.667160 4.353051 4.272874 3.670874 4.347054 19 C 10.385720 8.933574 8.947017 8.926927 9.259597 20 C 7.386344 5.330613 5.292686 4.938316 5.478893 21 C 8.372742 6.360373 6.527336 6.144208 6.769018 22 C 9.256089 7.441201 7.598485 7.344077 7.883117 23 C 9.257080 7.635387 7.636905 7.540429 7.922591 24 C 8.374779 6.804592 6.617291 6.602950 6.862127 25 C 7.393701 5.607291 5.359717 5.239832 5.551367 26 C 3.205017 2.505160 1.524029 2.531366 3.009597 27 C 3.569615 3.563510 2.535949 3.625587 3.681188 28 C 4.204067 4.693594 3.806596 4.771750 4.692895 29 C 4.523403 5.049160 4.346901 5.122642 5.146812 30 C 4.235875 4.365411 3.842877 4.415223 4.688491 31 C 3.582378 3.090256 2.554041 3.111851 3.648923 32 H 3.129743 4.454814 5.178735 6.607737 7.554677 33 H 1.081590 2.861302 3.526400 4.816814 5.837151 34 H 4.286209 2.623757 1.931513 2.535155 3.104352 35 H 4.894170 2.767983 2.165905 1.093312 2.160812 36 H 8.138246 5.720005 5.871736 4.950024 5.679515 37 H 8.608180 6.503390 6.806569 6.303184 7.046134 38 H 10.094373 8.299939 8.558000 8.275952 8.865285 39 H 8.629172 7.271640 6.968800 7.084540 7.205208 40 H 6.840844 5.127889 4.648341 4.614628 4.772286 41 H 3.862332 3.811519 2.736678 3.877046 3.824734 42 H 5.346655 6.093767 5.429757 6.175056 6.117187 43 H 4.899837 5.042315 4.687668 5.084941 5.405485 44 H 2.747962 1.091580 2.187547 2.818100 4.240473 45 H 3.314360 1.091653 2.179213 2.761381 4.184369 46 H 5.982327 4.193083 2.765703 2.163124 1.091755 47 H 6.787197 4.713366 3.502533 2.171118 1.092226 48 H 5.787502 4.240468 2.809564 2.172717 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430972 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610109 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229633 0.000000 21 C 4.715835 3.026193 2.502236 3.721931 1.400517 22 C 5.972802 4.403586 3.774432 2.455334 2.420838 23 C 6.316094 5.196791 4.265290 1.438637 2.790998 24 C 5.538869 4.937729 3.764527 2.456349 2.420411 25 C 4.154590 3.757236 2.486659 3.723963 1.399860 26 C 3.861345 6.237154 5.763761 10.335513 6.785594 27 C 4.890108 7.258666 6.596392 10.621768 7.433167 28 C 6.140456 8.542980 7.946289 11.971167 8.814867 29 C 6.575288 8.973350 8.565766 12.989021 9.583414 30 C 5.852850 8.173771 7.947288 12.763700 9.096326 31 C 4.503857 6.807987 6.584599 11.500530 7.753979 32 H 6.773921 7.998719 7.095024 8.946416 7.191411 33 H 5.693385 7.603799 7.196357 11.290281 8.066556 34 H 2.520420 4.276856 3.260438 7.141409 3.854661 35 H 2.120298 4.255840 4.327322 9.806131 5.703016 36 H 3.489864 1.079702 2.208476 6.600053 2.934541 37 H 4.817421 2.737752 2.724224 4.589511 2.159782 38 H 6.862667 5.071582 4.650640 2.671213 3.405931 39 H 6.184764 5.878043 4.636286 2.673149 3.405366 40 H 3.773052 4.023587 2.683425 4.600161 2.149239 41 H 4.929682 7.190499 6.351815 9.893561 7.003702 42 H 7.640943 10.040312 9.644297 14.015376 10.657396 43 H 6.484589 8.710024 8.627456 13.633694 9.850307 44 H 3.350869 5.077153 4.945592 9.820791 6.065314 45 H 2.564648 3.917600 3.498773 8.054284 4.423683 46 H 2.756097 4.794468 4.178832 8.560455 5.074219 47 H 2.696592 4.495743 4.397918 9.428008 5.583061 48 H 3.437422 5.712140 5.401730 10.235135 6.524626 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415856 2.790820 2.408246 1.387015 0.000000 26 C 8.042902 9.093802 9.061967 7.971365 6.754728 27 C 8.751029 9.672309 9.444913 8.241358 7.146390 28 C 10.132830 11.058626 10.814642 9.593370 8.518168 29 C 10.859767 11.884560 11.769895 10.607416 9.452306 30 C 10.304349 11.425956 11.472140 10.405696 9.165777 31 C 8.940064 10.082348 10.183067 9.164758 7.896091 32 H 7.982244 8.432831 8.146316 7.365748 6.854273 33 H 9.077873 10.047956 10.109739 9.213166 8.150503 34 H 5.174314 6.057493 5.889049 4.773840 3.597135 35 H 6.796329 8.068488 8.396102 7.547150 6.170816 36 H 2.925983 4.245392 5.259724 5.275311 4.279312 37 H 1.084867 2.136436 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874602 3.393384 2.146542 1.083821 41 H 8.343121 9.149832 8.788593 7.529999 6.536102 42 H 11.939426 12.954805 12.814473 11.632899 10.497708 43 H 11.007534 12.181150 12.313543 11.296714 10.024918 44 H 7.008758 8.169743 8.492760 7.736849 6.502497 45 H 5.356050 6.449703 6.740623 6.029521 4.845885 46 H 6.431635 7.416980 7.286499 6.129563 4.898049 47 H 6.784116 7.936608 8.077144 7.109175 5.797234 48 H 7.829231 8.930204 8.920988 7.809491 6.527298 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403873 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383301 1.391255 0.000000 31 C 1.394742 2.381795 2.720005 2.392811 1.384562 32 H 5.554606 5.485407 6.280475 7.059783 7.113877 33 H 3.026803 3.487166 3.855078 3.856213 3.435086 34 H 3.200809 3.615169 5.001468 5.883198 5.640056 35 H 2.739973 4.020301 4.968259 5.018363 4.062290 36 H 7.287983 8.332380 9.610012 10.006602 9.160402 37 H 8.325734 9.172182 10.535263 11.145514 10.466527 38 H 10.066387 10.689641 12.075838 12.870040 12.364852 39 H 8.212245 8.300842 9.605814 10.714742 10.652790 40 H 5.947415 6.223825 7.576525 8.563038 8.369554 41 H 2.149832 1.082326 2.147836 3.406146 3.874017 42 H 3.906255 3.404594 2.143884 1.083279 2.166676 43 H 3.409440 3.874854 3.382159 2.167211 1.083657 44 H 2.735682 3.975053 4.899988 4.950427 4.019809 45 H 3.456553 4.470874 5.687098 6.109391 5.412451 46 H 3.350317 3.701511 4.811663 5.527892 5.299245 47 H 4.010479 4.736433 5.665494 5.999395 5.443897 48 H 2.669616 3.181070 3.946565 4.291771 3.922645 31 32 33 34 35 31 C 0.000000 32 H 6.409463 0.000000 33 H 2.986478 4.162658 0.000000 34 H 4.436318 4.886847 4.869178 0.000000 35 H 2.792341 7.124764 4.744685 3.536187 0.000000 36 H 7.799144 8.818078 8.532615 5.316157 5.198973 37 H 9.084544 8.445225 9.245082 5.701578 6.801182 38 H 11.008141 9.197386 10.888932 7.080190 8.937897 39 H 9.483498 7.405298 9.496120 5.052346 8.091729 40 H 7.155461 6.468733 7.561416 2.809091 5.629078 41 H 3.371488 5.129020 4.059960 3.180578 4.515078 42 H 3.388359 7.822449 4.617614 6.935595 6.025903 43 H 2.133850 7.911462 3.967274 6.558014 4.529555 44 H 2.788521 5.163073 2.713131 3.618798 2.592115 45 H 4.095015 4.590930 3.806575 2.511073 3.091562 46 H 4.293497 7.293248 6.157231 2.655532 3.062374 47 H 4.447094 8.529571 6.765418 3.931326 2.517697 48 H 3.119429 7.773486 5.643833 3.749568 2.484759 36 37 38 39 40 36 H 0.000000 37 H 2.309641 0.000000 38 H 4.711931 2.466505 0.000000 39 H 6.289458 4.958237 4.298491 0.000000 40 H 4.747410 4.295794 4.958643 2.481676 0.000000 41 H 8.267218 8.877227 10.190181 7.484659 5.566150 42 H 11.068914 12.228647 13.944432 11.701669 9.589279 43 H 9.644335 11.083502 13.086493 11.598460 9.273417 44 H 5.964865 7.004311 8.971470 8.267081 6.075256 45 H 4.824973 5.460643 7.270305 6.604325 4.538370 46 H 5.807152 6.867409 8.445303 6.357549 4.010946 47 H 5.388812 6.974119 8.871840 7.525283 5.128675 48 H 6.710657 8.108235 9.922732 8.075976 5.683233 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531342 0.000000 44 H 4.467859 5.947197 4.492613 0.000000 45 H 4.550992 7.164387 6.059829 1.779224 0.000000 46 H 3.530331 6.492380 6.135786 4.755706 4.369868 47 H 4.901909 6.921623 6.028556 4.926385 4.844840 48 H 3.519754 5.195803 4.634667 4.446658 4.748140 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722904 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924859248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000050 -0.000004 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2769 372. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000596 -0.000004502 -0.000002232 2 9 -0.000001216 -0.000001675 -0.000000691 3 9 0.000002320 0.000004285 0.000001218 4 8 0.000000718 0.000000758 0.000000228 5 7 -0.000003415 0.000001583 0.000001129 6 7 -0.000002155 0.000001481 0.000001319 7 7 -0.000003530 0.000002333 0.000002923 8 7 0.000000650 -0.000001242 -0.000000885 9 7 0.000000986 0.000001717 0.000000197 10 6 -0.000003422 0.000004133 0.000003290 11 6 -0.000004801 0.000001523 0.000002523 12 6 -0.000001815 -0.000001034 0.000000326 13 6 -0.000000800 0.000000631 0.000000375 14 6 0.000001895 -0.000001266 -0.000000843 15 6 0.000002644 -0.000001017 -0.000001134 16 6 0.000000077 -0.000002306 -0.000001321 17 6 -0.000000395 -0.000003913 -0.000001572 18 6 0.000000357 -0.000002212 -0.000001379 19 6 0.000001211 0.000000701 0.000000158 20 6 0.000000561 -0.000001484 -0.000000535 21 6 -0.000000187 -0.000002219 -0.000001155 22 6 0.000000387 -0.000001634 -0.000000937 23 6 0.000000731 0.000000219 0.000000032 24 6 0.000001351 0.000001039 -0.000000011 25 6 0.000001721 -0.000000075 -0.000000446 26 6 0.000000492 0.000000705 -0.000000069 27 6 0.000001325 0.000002003 0.000000796 28 6 0.000000362 0.000002911 0.000001564 29 6 0.000000991 0.000001937 0.000000267 30 6 -0.000000109 0.000000184 0.000000475 31 6 -0.000000444 -0.000000257 -0.000000123 32 1 -0.000003963 0.000004177 0.000003319 33 1 -0.000003356 0.000001490 0.000001619 34 1 0.000000577 0.000001009 -0.000000077 35 1 0.000000330 -0.000002473 -0.000001383 36 1 -0.000000145 -0.000004893 -0.000002229 37 1 -0.000000937 -0.000003322 -0.000001429 38 1 -0.000000567 -0.000002065 -0.000000845 39 1 0.000002349 0.000002122 0.000000348 40 1 0.000002007 0.000000806 -0.000000357 41 1 0.000001407 0.000003114 0.000000993 42 1 0.000000693 0.000002340 0.000001016 43 1 -0.000000810 -0.000000496 -0.000000011 44 1 -0.000002584 -0.000001264 -0.000000026 45 1 -0.000002272 -0.000000529 0.000000490 46 1 0.000003527 -0.000000157 -0.000001203 47 1 0.000003479 -0.000002284 -0.000002233 48 1 0.000003178 -0.000000884 -0.000001481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004893 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000818 RMS 0.000000184 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= 6.46D-11 DEPred=-5.51D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 Eigenvalues --- 0.00151 0.00257 0.00285 0.00420 0.00700 Eigenvalues --- 0.00983 0.01009 0.01279 0.01377 0.01649 Eigenvalues --- 0.01691 0.01825 0.01940 0.02101 0.02111 Eigenvalues --- 0.02154 0.02161 0.02192 0.02200 0.02204 Eigenvalues --- 0.02211 0.02220 0.02228 0.02232 0.02242 Eigenvalues --- 0.02259 0.02268 0.02276 0.02292 0.02474 Eigenvalues --- 0.02489 0.02752 0.03152 0.03596 0.04576 Eigenvalues --- 0.04949 0.05163 0.05420 0.05561 0.05675 Eigenvalues --- 0.05818 0.05965 0.06551 0.06911 0.07319 Eigenvalues --- 0.08115 0.08273 0.08608 0.09568 0.12757 Eigenvalues --- 0.15072 0.15498 0.15926 0.15988 0.15993 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16031 0.16091 0.16158 0.16945 0.17518 Eigenvalues --- 0.18880 0.19935 0.21827 0.22018 0.22241 Eigenvalues --- 0.22829 0.22959 0.23437 0.23780 0.24168 Eigenvalues --- 0.24636 0.24863 0.24936 0.24963 0.24994 Eigenvalues --- 0.25247 0.25673 0.26000 0.27197 0.28159 Eigenvalues --- 0.29260 0.29470 0.29882 0.30717 0.32554 Eigenvalues --- 0.33388 0.33551 0.34440 0.34565 0.34610 Eigenvalues --- 0.34738 0.34847 0.35011 0.35393 0.35491 Eigenvalues --- 0.35528 0.35548 0.35575 0.35601 0.35742 Eigenvalues --- 0.35863 0.35960 0.36476 0.36598 0.37652 Eigenvalues --- 0.38571 0.39224 0.40501 0.42533 0.42816 Eigenvalues --- 0.43365 0.43870 0.45805 0.46078 0.46699 Eigenvalues --- 0.46952 0.47027 0.47539 0.47693 0.47951 Eigenvalues --- 0.48094 0.49472 0.50436 0.50876 0.52453 Eigenvalues --- 0.53090 0.54031 0.54636 0.57616 0.60128 Eigenvalues --- 0.64659 0.69305 1.29672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.89912621D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40426 0.59574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73559 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 0.00000 2.45801 R14 2.60998 0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94849 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 -0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26012 -0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 -0.00000 0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 -0.00000 -0.00000 1.92697 A13 2.14273 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94490 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90633 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A17 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 -0.00000 0.00000 -0.00000 1.90528 A21 1.91511 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 -0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 -0.00000 0.00000 1.88714 A30 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91080 0.00000 -0.00000 -0.00000 -0.00000 1.91080 A32 1.88912 -0.00000 0.00000 -0.00000 0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 -0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 -0.00000 0.00000 2.13287 A41 2.16267 0.00000 -0.00000 0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 0.00000 -0.00000 0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 -0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 -0.00000 0.00000 2.08113 A51 2.10560 -0.00000 -0.00000 0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 -0.00000 0.00000 0.00000 2.08741 A55 2.10433 -0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 -0.00000 -0.00000 -0.00000 -0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 -0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 -0.00000 -0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09666 0.00000 0.00000 -0.00000 0.00000 2.09666 A66 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 -0.00000 -0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 -0.00000 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-0.93944 D7 -3.03585 0.00000 -0.00001 -0.00000 -0.00001 -3.03586 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 0.00000 -0.00000 0.00000 3.08047 D10 -0.00955 0.00000 0.00000 -0.00000 0.00000 -0.00954 D11 3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D12 -3.07451 0.00000 -0.00000 0.00000 0.00000 -3.07450 D13 0.07309 -0.00000 -0.00000 0.00000 0.00000 0.07309 D14 -1.58506 0.00000 0.00004 0.00000 0.00004 -1.58502 D15 2.56033 0.00000 0.00004 0.00001 0.00005 2.56038 D16 0.50604 0.00000 0.00004 0.00001 0.00005 0.50609 D17 1.47259 0.00000 0.00004 -0.00000 0.00004 1.47263 D18 -0.66521 0.00000 0.00004 0.00000 0.00005 -0.66517 D19 -2.71950 0.00000 0.00005 0.00000 0.00005 -2.71945 D20 -0.00355 -0.00000 -0.00000 -0.00000 -0.00001 -0.00356 D21 3.13140 0.00000 0.00000 -0.00000 -0.00000 3.13140 D22 -0.00192 0.00000 0.00000 0.00000 0.00001 -0.00191 D23 -3.13675 -0.00000 0.00000 0.00000 0.00000 -3.13675 D24 0.00676 -0.00000 -0.00000 -0.00000 -0.00000 0.00676 D25 -3.14114 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-0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 0.00000 3.13855 D117 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14046 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00160 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.946145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963151 7.935215 6.652527 2 9 0 -2.032130 10.792564 2.892816 3 9 0 2.331542 9.568302 -0.072457 4 8 0 1.107688 8.410908 4.417663 5 7 0 1.139584 11.153882 5.063905 6 7 0 2.169566 10.877959 5.888390 7 7 0 2.735982 12.511861 4.433109 8 7 0 -0.479087 7.355688 6.488462 9 7 0 3.707045 4.240111 12.055715 10 6 0 3.099811 11.716760 5.474190 11 6 0 1.497555 12.123469 4.200586 12 6 0 -0.086631 10.387402 5.130819 13 6 0 -0.046797 9.169971 4.171862 14 6 0 -1.327756 8.298848 4.358229 15 6 0 -1.293943 7.069433 3.440526 16 6 0 -1.458089 7.853061 5.791289 17 6 0 -2.195117 7.250838 8.028195 18 6 0 -0.874511 7.014117 7.766946 19 6 0 2.935986 4.712603 11.333140 20 6 0 0.108779 6.431313 8.698234 21 6 0 -0.140768 6.387431 10.075641 22 6 0 0.780821 5.822356 10.942780 23 6 0 1.975718 5.298420 10.436268 24 6 0 2.241143 5.346088 9.063881 25 6 0 1.310396 5.910228 8.204074 26 6 0 0.049445 9.668486 2.734891 27 6 0 1.164458 9.370397 1.952914 28 6 0 1.249247 9.868017 0.661424 29 6 0 0.262432 10.663463 0.101307 30 6 0 -0.854619 10.967638 0.872843 31 6 0 -0.938854 10.468357 2.161499 32 1 0 4.072579 11.761414 5.942270 33 1 0 0.829903 12.506526 3.440754 34 1 0 1.008736 8.009132 5.298380 35 1 0 -2.196729 8.914566 4.111026 36 1 0 -2.751913 7.043203 8.929651 37 1 0 -1.053405 6.814270 10.477933 38 1 0 0.587624 5.791358 12.009054 39 1 0 3.170245 4.940135 8.680015 40 1 0 1.505422 5.945576 7.138530 41 1 0 1.961438 8.760587 2.358357 42 1 0 0.373066 11.032116 -0.911287 43 1 0 -1.659550 11.585369 0.492309 44 1 0 -0.930286 11.037360 4.891341 45 1 0 -0.179731 10.045074 6.163219 46 1 0 -0.401018 6.477168 3.649893 47 1 0 -2.177296 6.448386 3.604686 48 1 0 -1.274189 7.375585 2.392162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813176 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668258 4.225624 4.795681 0.000000 5 N 5.451236 3.860563 5.506091 2.818254 0.000000 6 N 5.965604 5.160912 6.105173 3.062183 1.347877 7 N 7.638824 5.297488 5.397058 4.412415 2.188721 8 N 2.556041 5.210828 7.472681 2.814170 4.367578 9 N 9.345574 12.642447 13.318190 9.082513 10.162553 10 C 7.242105 5.818458 5.997616 4.001683 2.080302 11 C 6.591767 3.992524 5.048099 3.739282 1.346685 12 C 4.074701 2.992955 5.795909 2.416924 1.447609 13 C 4.022865 2.865365 4.881537 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438745 3.838875 15 C 3.721932 3.834920 5.632898 2.919278 5.023957 16 C 1.735999 4.167895 7.189358 2.963318 4.262911 17 C 1.717763 6.240392 9.564614 5.028938 5.927984 18 C 2.540231 6.274862 8.846405 4.134953 5.338602 19 C 8.191043 11.527669 12.410915 8.052574 9.166267 20 C 3.985398 7.570131 9.576346 4.820778 6.047608 21 C 4.698850 8.635705 10.918523 6.137248 7.033907 22 C 6.073531 9.870034 11.737644 7.027417 7.944498 23 C 6.757352 10.156383 11.348648 6.831154 7.990484 24 C 6.293082 9.273996 10.065184 5.680244 7.137486 25 C 4.977055 7.951047 9.106328 4.542180 6.114389 26 C 5.237160 2.370959 3.619282 2.352255 2.969699 27 C 6.417419 3.622727 2.345928 2.645530 3.586043 28 C 7.574519 4.074474 1.341555 4.031444 4.587736 29 C 7.795268 3.615827 2.347506 4.941598 5.063328 30 C 6.859027 2.344670 3.606016 4.790957 4.645055 31 C 5.539307 1.354691 4.061545 3.675828 3.635081 32 H 8.040259 6.892410 6.634598 4.726616 3.121391 33 H 6.752750 3.380701 4.819826 4.219669 2.135455 34 H 4.197031 4.772955 5.746887 0.973076 3.156193 35 H 2.829444 2.244550 6.199528 3.356616 4.129589 36 H 2.454710 7.142770 10.642160 6.093042 6.854591 37 H 4.420111 8.620831 11.417237 6.629212 7.276890 38 H 6.774696 10.722917 12.777694 8.047467 8.791838 39 H 7.120377 9.736904 9.936253 5.870949 7.470642 40 H 4.915589 7.350759 8.112025 3.693125 5.618217 41 H 6.585797 4.512556 2.588095 2.256526 3.704497 42 H 8.827935 4.507056 2.584959 5.983988 6.025388 43 H 7.278138 2.555346 4.507364 5.757015 5.377808 44 H 4.105803 2.295232 6.118573 3.357969 2.080316 45 H 3.526805 3.832187 6.739248 2.715679 2.044148 46 H 4.207878 4.675076 5.556787 2.570022 5.122943 47 H 3.481029 4.404510 6.601884 3.911974 5.939083 48 H 4.616978 3.535657 4.887090 3.293612 5.219199 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447678 6.414614 0.000000 9 N 9.190254 11.290214 7.630519 0.000000 10 C 1.319282 1.359562 5.732034 9.979253 0.000000 11 C 2.202630 1.318566 5.645638 11.346022 2.086793 12 C 2.430018 3.601010 3.344923 10.006765 3.469656 13 C 3.282675 4.356644 2.974077 10.027461 4.252451 14 C 4.607002 5.853978 2.479453 10.053549 5.703582 15 C 5.700246 6.844381 3.167940 10.355502 6.711075 16 C 4.724332 6.413993 1.300721 8.886790 5.983576 17 C 6.065083 8.057217 2.307928 7.753767 7.382660 18 C 5.265421 7.373963 1.381142 6.861435 6.570146 19 C 8.261012 10.415319 6.489955 1.157538 9.133036 20 C 5.649312 7.878233 2.466404 5.387166 6.875804 21 C 6.560149 8.810363 3.730929 4.830874 7.750900 22 C 7.282485 9.536663 4.876415 3.507835 8.368225 23 C 7.200835 9.415395 5.083658 2.596174 8.190293 24 C 6.378907 8.546181 4.250991 3.510431 7.362652 25 C 5.547875 7.735247 2.869656 4.834082 6.661088 26 C 3.987768 4.264529 4.440460 11.389603 4.583004 27 C 4.332546 4.299982 5.227953 11.612543 4.652998 28 C 5.402606 4.840031 6.576725 12.943877 5.477697 29 C 6.097008 5.319731 7.230974 14.001167 6.166687 30 C 5.857427 5.287016 6.687480 13.824797 6.113191 31 C 4.870294 4.779178 5.350019 12.580577 5.370592 32 H 2.098774 2.151100 6.358176 9.699372 1.080449 33 H 3.230766 2.148938 6.126427 12.281250 3.148186 34 H 3.150525 4.899658 2.014175 8.194386 4.260283 35 H 5.106708 6.113585 3.321535 10.946376 6.145230 36 H 6.940862 8.957796 3.350043 7.703748 8.247728 37 H 6.925678 9.130274 4.066799 5.637160 8.143774 38 H 8.114097 10.352563 5.836260 3.484155 9.172018 39 H 6.637189 8.692286 4.894427 3.489060 7.496994 40 H 5.131505 7.207613 2.519778 5.651058 6.214393 41 H 4.121615 4.356211 4.998767 10.840692 4.443340 42 H 7.034685 6.027901 8.306538 15.012991 6.976976 43 H 6.654341 5.975700 7.432197 14.712767 6.891148 44 H 3.260153 3.978147 4.038451 10.910347 4.128315 45 H 2.507674 4.192816 2.725471 9.139263 3.744956 46 H 5.566483 6.846293 2.972434 9.619690 6.560274 47 H 6.612989 7.848077 3.467460 10.531944 7.687566 48 H 6.029069 6.828489 4.172800 11.314952 6.890325 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333017 1.550266 0.000000 14 C 4.757621 2.549381 1.560270 0.000000 15 C 5.823524 3.914539 2.549997 1.534531 0.000000 16 C 5.431625 2.956350 2.519631 1.506444 2.483365 17 C 7.213109 4.762199 4.813486 3.913986 4.678859 18 C 6.667166 4.353043 4.272873 3.670875 4.347056 19 C 10.385728 8.933552 8.947012 8.926927 9.259606 20 C 7.386350 5.330599 5.292683 4.938316 5.478898 21 C 8.372723 6.360343 6.527324 6.144204 6.769023 22 C 9.256074 7.441170 7.598474 7.344074 7.883125 23 C 9.257087 7.635366 7.636900 7.540429 7.922598 24 C 8.374810 6.804584 6.617295 6.602953 6.862133 25 C 7.393735 5.607288 5.359723 5.239836 5.551372 26 C 3.205031 2.505160 1.524030 2.531367 3.009600 27 C 3.569648 3.563510 2.535949 3.625588 3.681191 28 C 4.204092 4.693594 3.806596 4.771751 4.692899 29 C 4.523410 5.049163 4.346903 5.122644 5.146819 30 C 4.235864 4.365414 3.842878 4.415225 4.688498 31 C 3.582368 3.090258 2.554043 3.111854 3.648929 32 H 3.129744 4.454816 5.178724 6.607735 7.554666 33 H 1.081590 2.861300 3.526432 4.816825 5.837183 34 H 4.286241 2.623752 1.931512 2.535155 3.104349 35 H 4.894162 2.767985 2.165904 1.093312 2.160812 36 H 8.138251 5.720010 5.871741 4.950026 5.679511 37 H 8.608140 6.503350 6.806549 6.303175 7.046138 38 H 10.094344 8.299901 8.557984 8.275947 8.865294 39 H 8.629221 7.271641 6.968810 7.084547 7.205215 40 H 6.840902 5.127900 4.648357 4.614636 4.772288 41 H 3.862379 3.811517 2.736678 3.877047 3.824736 42 H 5.346660 6.093769 5.429759 6.175059 6.117194 43 H 4.899814 5.042318 4.687669 5.084943 5.405492 44 H 2.747942 1.091580 2.187543 2.818091 4.240467 45 H 3.314354 1.091654 2.179215 2.761386 4.184371 46 H 5.982354 4.193079 2.765703 2.163124 1.091755 47 H 6.787208 4.713365 3.502533 2.171118 1.092226 48 H 5.787517 4.240469 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757232 2.486658 3.723963 1.399860 26 C 3.861347 6.237159 5.763762 10.335511 6.785593 27 C 4.890111 7.258671 6.596395 10.621770 7.433170 28 C 6.140459 8.542984 7.946291 11.971170 8.814869 29 C 6.575291 8.973355 8.565769 12.989022 9.583416 30 C 5.852853 8.173775 7.947288 12.763697 9.096325 31 C 4.503860 6.807991 6.584600 11.500525 7.753977 32 H 6.773943 7.998774 7.095067 8.946455 7.191454 33 H 5.693387 7.603789 7.196355 11.290287 8.066556 34 H 2.520425 4.276865 3.260444 7.141409 3.854665 35 H 2.120298 4.255843 4.327322 9.806130 5.703016 36 H 3.489865 1.079702 2.208476 6.600049 2.934539 37 H 4.817415 2.737758 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671213 3.405930 39 H 6.184767 5.878038 4.636286 2.673148 3.405366 40 H 3.773056 4.023581 2.683425 4.600162 2.149239 41 H 4.929685 7.190504 6.351819 9.893566 7.003707 42 H 7.640946 10.040317 9.644299 14.015377 10.657398 43 H 6.484590 8.710027 8.627456 13.633689 9.850304 44 H 3.350857 5.077144 4.945574 9.820762 6.065291 45 H 2.564654 3.917609 3.498765 8.054255 4.423664 46 H 2.756095 4.794464 4.178832 8.560465 5.074224 47 H 2.696591 4.495740 4.397921 9.428022 5.583070 48 H 3.437422 5.712139 5.401732 10.235142 6.524630 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093793 9.061965 7.971373 6.754737 27 C 8.751022 9.672304 9.444915 8.241369 7.146402 28 C 10.132823 11.058620 10.814645 9.593382 8.518181 29 C 10.859758 11.884552 11.769896 10.607427 9.452318 30 C 10.304337 11.425945 11.472137 10.405704 9.165786 31 C 8.940052 10.082336 10.183063 9.164764 7.896099 32 H 7.982276 8.432863 8.146357 7.365800 6.854326 33 H 9.077843 10.047932 10.109743 9.213198 8.150536 34 H 5.174311 6.057490 5.889050 4.773848 3.597146 35 H 6.796323 8.068483 8.396100 7.547152 6.170820 36 H 2.925988 4.245393 5.259720 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343117 9.149829 8.788598 7.530012 6.536116 42 H 11.939418 12.954797 12.814475 11.632910 10.497721 43 H 11.007520 12.181136 12.313538 11.296720 10.024926 44 H 7.008718 8.169704 8.492732 7.736835 6.502487 45 H 5.356016 6.449667 6.740596 6.029505 4.845877 46 H 6.431641 7.416988 7.286508 6.129569 4.898053 47 H 6.784130 7.936624 8.077157 7.109183 5.797239 48 H 7.829235 8.930210 8.920994 7.809497 6.527302 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554569 5.485352 6.280406 7.059715 7.113821 33 H 3.026851 3.487247 3.855159 3.856269 3.435107 34 H 3.200808 3.615167 5.001465 5.883197 5.640055 35 H 2.739972 4.020300 4.968257 5.018363 4.062290 36 H 7.287988 8.332385 9.610017 10.006608 9.160408 37 H 8.325715 9.172167 10.535247 11.145496 10.466506 38 H 10.066373 10.689631 12.075827 12.870027 12.364835 39 H 8.212259 8.300860 9.605834 10.714760 10.652805 40 H 5.947434 6.223847 7.576548 8.563060 8.369572 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975056 4.899993 4.950435 4.019816 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350323 3.701517 4.811671 5.527902 5.299253 47 H 4.010482 4.736435 5.665497 5.999400 5.443903 48 H 2.669619 3.181071 3.946568 4.291778 3.922654 31 32 33 34 35 31 C 0.000000 32 H 6.409422 0.000000 33 H 2.986491 4.162658 0.000000 34 H 4.436318 4.886855 4.869220 0.000000 35 H 2.792342 7.124762 4.744676 3.536188 0.000000 36 H 7.799150 8.818143 8.532602 5.316166 5.198977 37 H 9.084522 8.445246 9.245027 5.701570 6.801171 38 H 11.008124 9.197410 10.888891 7.080184 8.937890 39 H 9.483511 7.405356 9.496174 5.052358 8.091734 40 H 7.155479 6.468795 7.561477 2.809113 5.629086 41 H 3.371488 5.128968 4.060050 3.180575 4.515077 42 H 3.388359 7.822373 4.617667 6.935595 6.025903 43 H 2.133850 7.911408 3.967270 6.558013 4.529556 44 H 2.788526 5.163077 2.713101 3.618791 2.592109 45 H 4.095021 4.590946 3.806564 2.511068 3.091573 46 H 4.293504 7.293238 6.157277 2.655528 3.062374 47 H 4.447099 8.529566 6.765440 3.931326 2.517697 48 H 3.119438 7.773460 5.643873 3.749563 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267224 8.877215 10.190174 7.484679 5.566174 42 H 11.068919 12.228630 13.944418 11.701689 9.589300 43 H 9.644339 11.083479 13.086473 11.598473 9.273434 44 H 5.964860 7.004260 8.971422 8.267076 6.075261 45 H 4.824986 5.460600 7.270262 6.604317 4.538376 46 H 5.807145 6.867414 8.445313 6.357555 4.010946 47 H 5.388807 6.974133 8.871858 7.525290 5.128673 48 H 6.710656 8.108237 9.922738 8.075983 5.683236 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947205 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530336 6.492390 6.135794 4.755699 4.369866 47 H 4.901911 6.921628 6.028561 4.926377 4.844844 48 H 3.519752 5.195811 4.634677 4.446657 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775238 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722904 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0921648939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000039 -0.000003 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3046 1655. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000147 -0.000004338 -0.000002106 2 9 -0.000001186 -0.000001801 -0.000000564 3 9 0.000002053 0.000004319 0.000001428 4 8 0.000000671 0.000001130 0.000000488 5 7 -0.000002732 0.000000741 0.000001651 6 7 -0.000003045 0.000002289 0.000001770 7 7 -0.000003569 0.000003148 0.000002851 8 7 0.000000819 -0.000001288 -0.000001067 9 7 0.000001173 0.000001550 0.000000349 10 6 -0.000003804 0.000003124 0.000002845 11 6 -0.000003841 0.000001772 0.000001968 12 6 -0.000002005 -0.000000376 0.000000490 13 6 -0.000000009 0.000000213 -0.000000027 14 6 0.000000926 -0.000001540 -0.000001011 15 6 0.000002847 -0.000001138 -0.000001440 16 6 0.000000458 -0.000002135 -0.000001312 17 6 -0.000000200 -0.000003799 -0.000001850 18 6 0.000000364 -0.000002280 -0.000001171 19 6 0.000001185 0.000000808 0.000000209 20 6 0.000000608 -0.000001474 -0.000000806 21 6 -0.000000238 -0.000002220 -0.000000977 22 6 -0.000000113 -0.000001452 -0.000000681 23 6 0.000000868 0.000000126 -0.000000211 24 6 0.000001658 0.000000939 -0.000000199 25 6 0.000001570 0.000000109 -0.000000478 26 6 0.000000295 0.000000742 0.000000083 27 6 0.000000875 0.000002266 0.000000923 28 6 0.000001184 0.000002720 0.000001204 29 6 0.000000558 0.000001922 0.000000611 30 6 -0.000000278 0.000000300 0.000000287 31 6 -0.000000156 -0.000000459 0.000000102 32 1 -0.000004067 0.000004213 0.000003298 33 1 -0.000003506 0.000001335 0.000001558 34 1 0.000000729 0.000000912 0.000000076 35 1 0.000000328 -0.000002523 -0.000001303 36 1 -0.000000209 -0.000004859 -0.000002299 37 1 -0.000000882 -0.000003455 -0.000001429 38 1 -0.000000588 -0.000002112 -0.000000827 39 1 0.000002370 0.000002140 0.000000327 40 1 0.000002039 0.000000788 -0.000000265 41 1 0.000001477 0.000003046 0.000000983 42 1 0.000000740 0.000002373 0.000000880 43 1 -0.000000751 -0.000000488 -0.000000053 44 1 -0.000002557 -0.000001300 0.000000172 45 1 -0.000002215 -0.000000767 0.000000226 46 1 0.000003414 -0.000000194 -0.000001176 47 1 0.000003491 -0.000002234 -0.000002205 48 1 0.000003104 -0.000000792 -0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004859 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000080 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 17 102 DE= -5.87D-11 DEPred=-8.95D-11 R= 6.56D-01 Trust test= 6.56D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 Eigenvalues --- 0.00115 0.00163 0.00291 0.00409 0.00702 Eigenvalues --- 0.01009 0.01087 0.01282 0.01378 0.01644 Eigenvalues --- 0.01666 0.01821 0.01936 0.02100 0.02112 Eigenvalues --- 0.02154 0.02161 0.02192 0.02201 0.02204 Eigenvalues --- 0.02211 0.02221 0.02228 0.02232 0.02241 Eigenvalues --- 0.02259 0.02269 0.02277 0.02297 0.02470 Eigenvalues --- 0.02490 0.02694 0.03131 0.03588 0.04576 Eigenvalues --- 0.04975 0.05176 0.05437 0.05576 0.05677 Eigenvalues --- 0.05813 0.05965 0.06551 0.06930 0.07636 Eigenvalues --- 0.08169 0.08273 0.08661 0.09629 0.12815 Eigenvalues --- 0.15528 0.15651 0.15935 0.15990 0.15999 Eigenvalues --- 0.16002 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16038 0.16093 0.16163 0.16914 0.17873 Eigenvalues --- 0.18925 0.20081 0.21952 0.22057 0.22215 Eigenvalues --- 0.22938 0.23004 0.23439 0.23789 0.24268 Eigenvalues --- 0.24634 0.24879 0.24955 0.24961 0.24991 Eigenvalues --- 0.25267 0.25897 0.26143 0.27300 0.28201 Eigenvalues --- 0.29314 0.29448 0.30109 0.30830 0.32653 Eigenvalues --- 0.33359 0.33638 0.34441 0.34583 0.34625 Eigenvalues --- 0.34703 0.34871 0.35018 0.35400 0.35491 Eigenvalues --- 0.35533 0.35551 0.35573 0.35602 0.35743 Eigenvalues --- 0.35853 0.36008 0.36417 0.36782 0.37856 Eigenvalues --- 0.38605 0.39283 0.40601 0.42531 0.42948 Eigenvalues --- 0.43410 0.43795 0.45808 0.46088 0.46742 Eigenvalues --- 0.46962 0.47155 0.47597 0.47731 0.47982 Eigenvalues --- 0.48119 0.49486 0.50589 0.51022 0.52387 Eigenvalues --- 0.53235 0.54103 0.54699 0.57561 0.60277 Eigenvalues --- 0.64738 0.69887 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-8.18041330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66244 0.33756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R39 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.917754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963162 7.935190 6.652519 2 9 0 -2.032130 10.792572 2.892819 3 9 0 2.331532 9.568296 -0.072463 4 8 0 1.107680 8.410903 4.417659 5 7 0 1.139593 11.153869 5.063912 6 7 0 2.169563 10.877941 5.888411 7 7 0 2.736012 12.511827 4.433123 8 7 0 -0.479089 7.355695 6.488462 9 7 0 3.707060 4.240148 12.055717 10 6 0 3.099821 11.716730 5.474215 11 6 0 1.497583 12.123446 4.200590 12 6 0 -0.086630 10.387401 5.130817 13 6 0 -0.046802 9.169970 4.171860 14 6 0 -1.327764 8.298852 4.358228 15 6 0 -1.293959 7.069440 3.440521 16 6 0 -1.458094 7.853060 5.791287 17 6 0 -2.195124 7.250817 8.028187 18 6 0 -0.874514 7.014113 7.766943 19 6 0 2.935998 4.712633 11.333141 20 6 0 0.108780 6.431318 8.698232 21 6 0 -0.140777 6.387418 10.075636 22 6 0 0.780817 5.822351 10.942776 23 6 0 1.975726 5.298441 10.436268 24 6 0 2.241160 5.346126 9.063883 25 6 0 1.310409 5.910257 8.204075 26 6 0 0.049440 9.668487 2.734889 27 6 0 1.164450 9.370394 1.952910 28 6 0 1.249240 9.868014 0.661420 29 6 0 0.262427 10.663466 0.101306 30 6 0 -0.854621 10.967645 0.872844 31 6 0 -0.938857 10.468362 2.161500 32 1 0 4.072584 11.761377 5.942305 33 1 0 0.829944 12.506503 3.440747 34 1 0 1.008730 8.009131 5.298377 35 1 0 -2.196736 8.914574 4.111030 36 1 0 -2.751921 7.043172 8.929640 37 1 0 -1.053424 6.814238 10.477927 38 1 0 0.587612 5.791340 12.009049 39 1 0 3.170272 4.940193 8.680019 40 1 0 1.505442 5.945618 7.138533 41 1 0 1.961428 8.760579 2.358351 42 1 0 0.373061 11.032121 -0.911288 43 1 0 -1.659550 11.585381 0.492312 44 1 0 -0.930278 11.037367 4.891336 45 1 0 -0.179739 10.045073 6.163217 46 1 0 -0.401034 6.477172 3.649881 47 1 0 -2.177313 6.448395 3.604683 48 1 0 -1.274209 7.375596 2.392158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813190 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668261 4.225624 4.795681 0.000000 5 N 5.451253 3.860571 5.506097 2.818249 0.000000 6 N 5.965610 5.160919 6.105196 3.062186 1.347877 7 N 7.638842 5.297505 5.397062 4.412401 2.188721 8 N 2.556041 5.210826 7.472678 2.814165 4.367562 9 N 9.345574 12.642440 13.318183 9.082506 10.162518 10 C 7.242113 5.818471 5.997638 4.001678 2.080302 11 C 6.591789 3.992539 5.048092 3.739267 1.346686 12 C 4.074721 2.992954 5.795909 2.416924 1.447609 13 C 4.022873 2.865364 4.881537 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438745 3.838875 15 C 3.721920 3.834917 5.632896 2.919280 5.023956 16 C 1.735999 4.167898 7.189357 2.963316 4.262909 17 C 1.717763 6.240400 9.564614 5.028939 5.927991 18 C 2.540231 6.274864 8.846404 4.134951 5.338594 19 C 8.191043 11.527663 12.410909 8.052568 9.166233 20 C 3.985398 7.570129 9.576343 4.820775 6.047590 21 C 4.698850 8.635709 10.918526 6.137250 7.033902 22 C 6.073531 9.870035 11.737645 7.027418 7.944485 23 C 6.757353 10.156378 11.348642 6.831148 7.990455 24 C 6.293083 9.273986 10.065172 5.680232 7.137443 25 C 4.977056 7.951038 9.106317 4.542166 6.114349 26 C 5.237166 2.370959 3.619282 2.352255 2.969704 27 C 6.417422 3.622727 2.345928 2.645530 3.586047 28 C 7.574523 4.074474 1.341555 4.031444 4.587742 29 C 7.795274 3.615827 2.347506 4.941598 5.063336 30 C 6.859035 2.344670 3.606016 4.790957 4.645064 31 C 5.539316 1.354691 4.061545 3.675827 3.635088 32 H 8.040263 6.892423 6.634629 4.726614 3.121391 33 H 6.752780 3.380718 4.819799 4.219649 2.135455 34 H 4.197034 4.772954 5.746888 0.973076 3.156181 35 H 2.829446 2.244552 6.199530 3.356616 4.129590 36 H 2.454710 7.142780 10.642161 6.093044 6.854601 37 H 4.420111 8.620840 11.417245 6.629220 7.276900 38 H 6.774696 10.722921 12.777698 8.047471 8.791833 39 H 7.120377 9.736890 9.936235 5.870931 7.470586 40 H 4.915590 7.350746 8.112008 3.693101 5.618165 41 H 6.585798 4.512556 2.588095 2.256526 3.704499 42 H 8.827940 4.507056 2.584959 5.983988 6.025397 43 H 7.278148 2.555346 4.507364 5.757015 5.377818 44 H 4.105835 2.295229 6.118568 3.357969 2.080317 45 H 3.526820 3.832181 6.739251 2.715683 2.044147 46 H 4.207867 4.675072 5.556781 2.570023 5.122940 47 H 3.481009 4.404510 6.601883 3.911975 5.939082 48 H 4.616967 3.535652 4.887091 3.293617 5.219201 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447655 6.414592 0.000000 9 N 9.190205 11.290153 7.630519 0.000000 10 C 1.319282 1.359562 5.732009 9.979188 0.000000 11 C 2.202629 1.318567 5.645621 11.345978 2.086793 12 C 2.430017 3.601010 3.344916 10.006750 3.469656 13 C 3.282679 4.356641 2.974073 10.027454 4.252452 14 C 4.607000 5.853976 2.479453 10.053550 5.703580 15 C 5.700249 6.844378 3.167948 10.355515 6.711075 16 C 4.724324 6.413989 1.300721 8.886790 5.983567 17 C 6.065077 8.057221 2.307928 7.753768 7.382655 18 C 5.265402 7.373948 1.381142 6.861435 6.570126 19 C 8.260965 10.415261 6.489955 1.157538 9.132975 20 C 5.649282 7.878204 2.466404 5.387166 6.875769 21 C 6.560131 8.810349 3.730930 4.830874 7.750878 22 C 7.282460 9.536638 4.876415 3.507835 8.368193 23 C 7.200792 9.415345 5.083659 2.596174 8.190238 24 C 6.378850 8.546115 4.250990 3.510431 7.362581 25 C 5.547822 7.735188 2.869656 4.834082 6.661025 26 C 3.987781 4.264534 4.440457 11.389596 4.583016 27 C 4.332564 4.299984 5.227950 11.612536 4.653014 28 C 5.402627 4.840039 6.576723 12.943870 5.477718 29 C 6.097027 5.319746 7.230972 14.001159 6.166710 30 C 5.857443 5.287034 6.687479 13.824790 6.113211 31 C 4.870307 4.779193 5.350017 12.580570 5.370607 32 H 2.098774 2.151100 6.358148 9.699294 1.080449 33 H 3.230766 2.148938 6.126415 12.281211 3.148186 34 H 3.150515 4.899637 2.014171 8.194380 4.260267 35 H 5.106707 6.113589 3.321534 10.946374 6.145231 36 H 6.940860 8.957804 3.350043 7.703749 8.247726 37 H 6.925676 9.130279 4.066801 5.637160 8.143771 38 H 8.114080 10.352546 5.836261 3.484155 9.171995 39 H 6.637119 8.692200 4.894426 3.489060 7.496906 40 H 5.131440 7.207540 2.519776 5.651058 6.214316 41 H 4.121634 4.356204 4.998764 10.840685 4.443351 42 H 7.034706 6.027918 8.306537 15.012983 6.977002 43 H 6.654356 5.975722 7.432196 14.712759 6.891170 44 H 3.260151 3.978150 4.038451 10.910337 4.128314 45 H 2.507670 4.192816 2.725463 9.139252 3.744954 46 H 5.566485 6.846283 2.972446 9.619709 6.560271 47 H 6.612989 7.848075 3.467468 10.531960 7.687564 48 H 6.029077 6.828491 4.172807 11.314966 6.890331 11 12 13 14 15 11 C 0.000000 12 C 2.527629 0.000000 13 C 3.333012 1.550266 0.000000 14 C 4.757620 2.549381 1.560270 0.000000 15 C 5.823521 3.914539 2.549997 1.534531 0.000000 16 C 5.431625 2.956353 2.519632 1.506445 2.483365 17 C 7.213120 4.762211 4.813491 3.913986 4.678854 18 C 6.667159 4.353044 4.272874 3.670876 4.347059 19 C 10.385686 8.933538 8.947005 8.926928 9.259618 20 C 7.386331 5.330594 5.292681 4.938317 5.478905 21 C 8.372718 6.360348 6.527327 6.144206 6.769028 22 C 9.256059 7.441170 7.598475 7.344076 7.883132 23 C 9.257051 7.635354 7.636895 7.540430 7.922610 24 C 8.374759 6.804562 6.617283 6.602954 6.862148 25 C 7.393689 5.607268 5.359712 5.239836 5.551386 26 C 3.205031 2.505160 1.524030 2.531367 3.009599 27 C 3.569641 3.563510 2.535949 3.625588 3.681189 28 C 4.204089 4.693594 3.806596 4.771751 4.692897 29 C 4.523414 5.049162 4.346903 5.122645 5.146817 30 C 4.235874 4.365413 3.842878 4.415226 4.688495 31 C 3.582377 3.090257 2.554042 3.111854 3.648927 32 H 3.129744 4.454816 5.178727 6.607733 7.554667 33 H 1.081590 2.861301 3.526424 4.816825 5.837177 34 H 4.286222 2.623750 1.931511 2.535157 3.104356 35 H 4.894167 2.767983 2.165904 1.093312 2.160812 36 H 8.138267 5.720026 5.871747 4.950026 5.679504 37 H 8.608152 6.503366 6.806559 6.303178 7.046138 38 H 10.094337 8.299907 8.557988 8.275950 8.865299 39 H 8.629154 7.271611 6.968793 7.084546 7.205234 40 H 6.840842 5.127870 4.648339 4.614635 4.772307 41 H 3.862365 3.811518 2.736678 3.877046 3.824735 42 H 5.346665 6.093769 5.429759 6.175059 6.117192 43 H 4.899829 5.042317 4.687668 5.084944 5.405490 44 H 2.747946 1.091580 2.187544 2.818095 4.240469 45 H 3.314356 1.091653 2.179216 2.761382 4.184370 46 H 5.982344 4.193080 2.765702 2.163124 1.091755 47 H 6.787206 4.713365 3.502533 2.171118 1.092226 48 H 5.787516 4.240469 2.809564 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715833 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538870 4.937726 3.764527 2.456348 2.420411 25 C 4.154592 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237163 5.763763 10.335505 6.785591 27 C 4.890110 7.258673 6.596394 10.621763 7.433167 28 C 6.140459 8.542986 7.946291 11.971163 8.814867 29 C 6.575292 8.973359 8.565769 12.989016 9.583414 30 C 5.852854 8.173780 7.947290 12.763690 9.096324 31 C 4.503862 6.807997 6.584601 11.500519 7.753976 32 H 6.773932 7.998764 7.095041 8.946381 7.191412 33 H 5.693391 7.603807 7.196354 11.290252 8.066543 34 H 2.520425 4.276866 3.260443 7.141403 3.854662 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817416 2.737756 2.724223 4.589512 2.159782 38 H 6.862665 5.071584 4.650640 2.671213 3.405930 39 H 6.184767 5.878039 4.636286 2.673149 3.405366 40 H 3.773056 4.023583 2.683425 4.600161 2.149240 41 H 4.929684 7.190504 6.351818 9.893560 7.003704 42 H 7.640947 10.040320 9.644300 14.015371 10.657397 43 H 6.484592 8.710034 8.627457 13.633683 9.850303 44 H 3.350868 5.077167 4.945583 9.820754 6.065294 45 H 2.564653 3.917621 3.498766 8.054244 4.423660 46 H 2.756096 4.794460 4.178838 8.560483 5.074235 47 H 2.696590 4.495730 4.397923 9.428037 5.583077 48 H 3.437421 5.712134 5.401735 10.235155 6.524637 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042895 9.093794 9.061960 7.971362 6.754727 27 C 8.751025 9.672305 9.444910 8.241357 7.146391 28 C 10.132826 11.058621 10.814640 9.593370 8.518170 29 C 10.859761 11.884553 11.769891 10.607416 9.452308 30 C 10.304340 11.425946 11.472132 10.405693 9.165777 31 C 8.940055 10.082337 10.183058 9.164753 7.896090 32 H 7.982246 8.432821 8.146291 7.365718 6.854255 33 H 9.077844 10.047923 10.109713 9.213153 8.150497 34 H 5.174314 6.057491 5.889044 4.773836 3.597132 35 H 6.796323 8.068483 8.396099 7.547151 6.170818 36 H 2.925986 4.245393 5.259721 5.275305 4.279307 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343120 9.149830 8.788592 7.530000 6.536104 42 H 11.939421 12.954798 12.814470 11.632900 10.497711 43 H 11.007524 12.181137 12.313533 11.296710 10.024917 44 H 7.008730 8.169710 8.492726 7.736820 6.502474 45 H 5.356022 6.449669 6.740587 6.029487 4.845858 46 H 6.431650 7.417000 7.286524 6.129590 4.898072 47 H 6.784131 7.936629 8.077170 7.109203 5.797258 48 H 7.829240 8.930217 8.921006 7.809512 6.527316 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391256 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554584 5.485373 6.280433 7.059744 7.113846 33 H 3.026840 3.487225 3.855138 3.856258 3.435108 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739974 4.020302 4.968260 5.018366 4.062293 36 H 7.287993 8.332387 9.610019 10.006613 9.160414 37 H 8.325724 9.172176 10.535256 11.145505 10.466515 38 H 10.066377 10.689635 12.075831 12.870031 12.364839 39 H 8.212243 8.300843 9.605817 10.714744 10.652790 40 H 5.947417 6.223829 7.576531 8.563045 8.369558 41 H 2.149832 1.082326 2.147836 3.406146 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409440 3.874854 3.382159 2.167212 1.083657 44 H 2.735680 3.975051 4.899987 4.950428 4.019809 45 H 3.456556 4.470875 5.687099 6.109393 5.412453 46 H 3.350318 3.701511 4.811665 5.527896 5.299248 47 H 4.010481 4.736434 5.665496 5.999400 5.443903 48 H 2.669618 3.181072 3.946568 4.291777 3.922651 31 32 33 34 35 31 C 0.000000 32 H 6.409440 0.000000 33 H 2.986494 4.162658 0.000000 34 H 4.436317 4.886839 4.869201 0.000000 35 H 2.792344 7.124761 4.744684 3.536188 0.000000 36 H 7.799157 8.818134 8.532625 5.316168 5.198978 37 H 9.084531 8.445235 9.245046 5.701577 6.801172 38 H 11.008127 9.197377 10.888891 7.080188 8.937890 39 H 9.483496 7.405254 9.496113 5.052341 8.091732 40 H 7.155464 6.468711 7.561424 2.809089 5.629084 41 H 3.371487 5.128986 4.060023 3.180576 4.515078 42 H 3.388359 7.822405 4.617656 6.935595 6.025906 43 H 2.133850 7.911432 3.967280 6.558013 4.529559 44 H 2.788520 5.163076 2.713108 3.618791 2.592112 45 H 4.095018 4.590943 3.806566 2.511069 3.091565 46 H 4.293499 7.293236 6.157263 2.655536 3.062373 47 H 4.447099 8.529564 6.765438 3.931331 2.517698 48 H 3.119434 7.773469 5.643865 3.749572 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309653 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289451 4.958237 4.298490 0.000000 40 H 4.747402 4.295794 4.958643 2.481677 0.000000 41 H 8.267224 8.877223 10.190178 7.484661 5.566154 42 H 11.068924 12.228639 13.944422 11.701673 9.589286 43 H 9.644347 11.083487 13.086477 11.598459 9.273421 44 H 5.964886 7.004283 8.971434 8.267052 6.075239 45 H 4.824999 5.460617 7.270270 6.604291 4.538348 46 H 5.807140 6.867418 8.445323 6.357580 4.010971 47 H 5.388794 6.974127 8.871860 7.525316 5.128700 48 H 6.710649 8.108238 9.922744 8.076002 5.683254 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467856 5.947198 4.492613 0.000000 45 H 4.550992 7.164389 6.059831 1.779224 0.000000 46 H 3.530330 6.492384 6.135789 4.755701 4.369868 47 H 4.901909 6.921628 6.028561 4.926382 4.844841 48 H 3.519755 5.195809 4.634673 4.446656 4.748143 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367021 0.0722906 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924705118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000009 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2365 1377. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1631 132. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000118 -0.000004193 -0.000002130 2 9 -0.000001171 -0.000001838 -0.000000552 3 9 0.000001979 0.000004331 0.000001512 4 8 0.000000751 0.000001222 0.000000295 5 7 -0.000002911 0.000001411 0.000001066 6 7 -0.000002833 0.000001619 0.000001934 7 7 -0.000004404 0.000003078 0.000002850 8 7 0.000000816 -0.000001410 -0.000000765 9 7 0.000001200 0.000001518 0.000000388 10 6 -0.000003549 0.000003401 0.000002712 11 6 -0.000003490 0.000001809 0.000002062 12 6 -0.000001970 -0.000000503 0.000000450 13 6 -0.000000083 0.000000100 0.000000242 14 6 0.000001025 -0.000001565 -0.000001010 15 6 0.000002828 -0.000001123 -0.000001400 16 6 0.000000301 -0.000002195 -0.000001251 17 6 -0.000000008 -0.000003898 -0.000001924 18 6 0.000000478 -0.000002215 -0.000001299 19 6 0.000001040 0.000000913 0.000000064 20 6 0.000000529 -0.000001410 -0.000000836 21 6 -0.000000164 -0.000002202 -0.000001104 22 6 0.000000071 -0.000001477 -0.000000752 23 6 0.000000874 0.000000108 -0.000000167 24 6 0.000001554 0.000000920 -0.000000092 25 6 0.000001542 0.000000071 -0.000000392 26 6 0.000000241 0.000000698 0.000000302 27 6 0.000001225 0.000002179 0.000000649 28 6 0.000001036 0.000002861 0.000001044 29 6 0.000000607 0.000001856 0.000000717 30 6 -0.000000107 0.000000247 0.000000185 31 6 -0.000000501 -0.000000159 -0.000000106 32 1 -0.000004003 0.000004150 0.000003340 33 1 -0.000003374 0.000001269 0.000001839 34 1 0.000000673 0.000000866 0.000000184 35 1 0.000000292 -0.000002477 -0.000001346 36 1 -0.000000249 -0.000004882 -0.000002285 37 1 -0.000000887 -0.000003405 -0.000001412 38 1 -0.000000571 -0.000002068 -0.000000833 39 1 0.000002326 0.000002107 0.000000328 40 1 0.000002014 0.000000746 -0.000000272 41 1 0.000001502 0.000003015 0.000001047 42 1 0.000000734 0.000002337 0.000000989 43 1 -0.000000713 -0.000000533 0.000000002 44 1 -0.000002593 -0.000001273 0.000000152 45 1 -0.000002219 -0.000000796 0.000000349 46 1 0.000003443 -0.000000203 -0.000001173 47 1 0.000003481 -0.000002235 -0.000002204 48 1 0.000003121 -0.000000772 -0.000001398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004882 RMS 0.000001837 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 0.000000062 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 17 103 DE= 9.09D-12 DEPred=-1.92D-11 R=-4.74D-01 Trust test=-4.74D-01 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 Eigenvalues --- 0.00160 0.00240 0.00338 0.00385 0.00705 Eigenvalues --- 0.00981 0.01019 0.01282 0.01370 0.01648 Eigenvalues --- 0.01661 0.01820 0.01935 0.02100 0.02112 Eigenvalues --- 0.02154 0.02161 0.02192 0.02201 0.02204 Eigenvalues --- 0.02211 0.02221 0.02227 0.02231 0.02240 Eigenvalues --- 0.02260 0.02268 0.02276 0.02293 0.02473 Eigenvalues --- 0.02489 0.02717 0.03128 0.03576 0.04592 Eigenvalues --- 0.04965 0.05155 0.05411 0.05563 0.05674 Eigenvalues --- 0.05823 0.05959 0.06553 0.06867 0.07316 Eigenvalues --- 0.08081 0.08276 0.08516 0.09527 0.12724 Eigenvalues --- 0.15033 0.15484 0.15925 0.15958 0.15990 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16023 0.16045 0.16149 0.16915 0.17573 Eigenvalues --- 0.18887 0.19764 0.21914 0.22032 0.22106 Eigenvalues --- 0.22813 0.22984 0.23468 0.23788 0.24205 Eigenvalues --- 0.24640 0.24852 0.24924 0.24957 0.24999 Eigenvalues --- 0.25236 0.25633 0.25980 0.27156 0.28368 Eigenvalues --- 0.29198 0.29336 0.29752 0.30733 0.32587 Eigenvalues --- 0.33346 0.33454 0.34466 0.34577 0.34604 Eigenvalues --- 0.34721 0.34825 0.34992 0.35392 0.35490 Eigenvalues --- 0.35528 0.35545 0.35580 0.35602 0.35725 Eigenvalues --- 0.35845 0.35950 0.36479 0.36499 0.37545 Eigenvalues --- 0.38560 0.39432 0.40498 0.42537 0.42831 Eigenvalues --- 0.43373 0.43880 0.45807 0.46085 0.46702 Eigenvalues --- 0.46945 0.47075 0.47646 0.47723 0.48019 Eigenvalues --- 0.48120 0.49384 0.50584 0.50857 0.52663 Eigenvalues --- 0.53226 0.54069 0.54912 0.57741 0.60081 Eigenvalues --- 0.64672 0.68106 1.29779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.12265910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43518 0.56482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 -0.00000 0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 -0.00000 2.60998 R15 2.18743 0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 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-3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 -0.00000 -0.00000 0.00000 -0.00000 3.13846 D100 0.00389 0.00000 -0.00000 0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 -0.00000 0.00000 -0.00000 -3.10787 D102 0.02456 -0.00000 -0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 0.00000 -0.00000 0.00000 -0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 -0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 -0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 -0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 -0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 -0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D119 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D120 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 -0.00000 0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 -0.00000 0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 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=-1.399090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963152 7.935215 6.652527 2 9 0 -2.032132 10.792564 2.892815 3 9 0 2.331539 9.568301 -0.072458 4 8 0 1.107686 8.410909 4.417663 5 7 0 1.139585 11.153881 5.063907 6 7 0 2.169561 10.877959 5.888400 7 7 0 2.735992 12.511849 4.433111 8 7 0 -0.479088 7.355690 6.488463 9 7 0 3.707048 4.240113 12.055712 10 6 0 3.099812 11.716754 5.474200 11 6 0 1.497565 12.123460 4.200583 12 6 0 -0.086633 10.387405 5.130817 13 6 0 -0.046799 9.169972 4.171862 14 6 0 -1.327758 8.298849 4.358229 15 6 0 -1.293945 7.069433 3.440527 16 6 0 -1.458090 7.853063 5.791290 17 6 0 -2.195118 7.250839 8.028195 18 6 0 -0.874511 7.014118 7.766947 19 6 0 2.935989 4.712605 11.333138 20 6 0 0.108780 6.431315 8.698234 21 6 0 -0.140771 6.387425 10.075640 22 6 0 0.780820 5.822350 10.942778 23 6 0 1.975720 5.298422 10.436266 24 6 0 2.241148 5.346098 9.063880 25 6 0 1.310400 5.910237 8.204074 26 6 0 0.049443 9.668487 2.734890 27 6 0 1.164456 9.370397 1.952913 28 6 0 1.249245 9.868016 0.661423 29 6 0 0.262430 10.663462 0.101306 30 6 0 -0.854621 10.967638 0.872841 31 6 0 -0.938856 10.468357 2.161498 32 1 0 4.072576 11.761408 5.942287 33 1 0 0.829920 12.506514 3.440743 34 1 0 1.008734 8.009135 5.298380 35 1 0 -2.196731 8.914566 4.111026 36 1 0 -2.751913 7.043203 8.929651 37 1 0 -1.053410 6.814258 10.477933 38 1 0 0.587620 5.791346 12.009052 39 1 0 3.170253 4.940151 8.680014 40 1 0 1.505428 5.945591 7.138530 41 1 0 1.961436 8.760587 2.358356 42 1 0 0.373064 11.032115 -0.911289 43 1 0 -1.659551 11.585369 0.492307 44 1 0 -0.930285 11.037364 4.891336 45 1 0 -0.179738 10.045078 6.163218 46 1 0 -0.401019 6.477169 3.649895 47 1 0 -2.177297 6.448387 3.604687 48 1 0 -1.274190 7.375585 2.392163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813177 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668258 4.225624 4.795682 0.000000 5 N 5.451236 3.860567 5.506093 2.818251 0.000000 6 N 5.965599 5.160915 6.105184 3.062186 1.347877 7 N 7.638824 5.297496 5.397056 4.412406 2.188721 8 N 2.556041 5.210828 7.472680 2.814169 4.367575 9 N 9.345574 12.642447 13.318188 9.082511 10.162548 10 C 7.242101 5.818464 5.997626 4.001680 2.080302 11 C 6.591769 3.992531 5.048092 3.739273 1.346685 12 C 4.074702 2.992954 5.795909 2.416924 1.447609 13 C 4.022865 2.865364 4.881538 1.403364 2.477729 14 C 2.840871 2.976944 5.884977 2.438745 3.838875 15 C 3.721932 3.834920 5.632898 2.919278 5.023956 16 C 1.735999 4.167895 7.189358 2.963317 4.262910 17 C 1.717763 6.240393 9.564614 5.028938 5.927983 18 C 2.540231 6.274862 8.846405 4.134953 5.338599 19 C 8.191043 11.527670 12.410913 8.052573 9.166262 20 C 3.985398 7.570131 9.576345 4.820778 6.047605 21 C 4.698850 8.635709 10.918524 6.137249 7.033909 22 C 6.073531 9.870037 11.737645 7.027418 7.944499 23 C 6.757353 10.156384 11.348646 6.831152 7.990480 24 C 6.293083 9.273993 10.065180 5.680241 7.137476 25 C 4.977056 7.951044 9.106324 4.542176 6.114379 26 C 5.237160 2.370959 3.619282 2.352255 2.969701 27 C 6.417419 3.622727 2.345928 2.645530 3.586044 28 C 7.574519 4.074474 1.341555 4.031444 4.587738 29 C 7.795269 3.615827 2.347506 4.941598 5.063331 30 C 6.859028 2.344670 3.606016 4.790957 4.645059 31 C 5.539307 1.354691 4.061545 3.675827 3.635084 32 H 8.040253 6.892416 6.634613 4.726615 3.121391 33 H 6.752757 3.380709 4.819807 4.219656 2.135455 34 H 4.197030 4.772954 5.746887 0.973076 3.156189 35 H 2.829445 2.244550 6.199528 3.356616 4.129590 36 H 2.454710 7.142771 10.642160 6.093042 6.854590 37 H 4.420111 8.620837 11.417241 6.629216 7.276897 38 H 6.774696 10.722922 12.777696 8.047469 8.791842 39 H 7.120377 9.736900 9.936246 5.870944 7.470628 40 H 4.915589 7.350754 8.112019 3.693117 5.618202 41 H 6.585797 4.512556 2.588095 2.256526 3.704497 42 H 8.827935 4.507056 2.584959 5.983988 6.025391 43 H 7.278139 2.555346 4.507364 5.757015 5.377812 44 H 4.105810 2.295230 6.118570 3.357969 2.080317 45 H 3.526803 3.832184 6.739249 2.715682 2.044148 46 H 4.207877 4.675076 5.556787 2.570022 5.122941 47 H 3.481028 4.404510 6.601883 3.911974 5.939082 48 H 4.616978 3.535657 4.887089 3.293612 5.219199 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447673 6.414607 0.000000 9 N 9.190245 11.290200 7.630519 0.000000 10 C 1.319282 1.359562 5.732027 9.979238 0.000000 11 C 2.202630 1.318567 5.645633 11.346013 2.086793 12 C 2.430018 3.601010 3.344924 10.006767 3.469656 13 C 3.282678 4.356641 2.974077 10.027461 4.252451 14 C 4.607002 5.853976 2.479452 10.053549 5.703581 15 C 5.700247 6.844378 3.167940 10.355500 6.711074 16 C 4.724329 6.413990 1.300721 8.886790 5.983571 17 C 6.065076 8.057214 2.307928 7.753768 7.382653 18 C 5.265414 7.373957 1.381142 6.861435 6.570138 19 C 8.261003 10.415305 6.489955 1.157538 9.133022 20 C 5.649304 7.878224 2.466404 5.387166 6.875794 21 C 6.560145 8.810361 3.730929 4.830874 7.750895 22 C 7.282481 9.536659 4.876415 3.507835 8.368218 23 C 7.200826 9.415382 5.083659 2.596174 8.190279 24 C 6.378894 8.546162 4.250990 3.510431 7.362633 25 C 5.547862 7.735229 2.869655 4.834082 6.661070 26 C 3.987775 4.264530 4.440460 11.389602 4.583009 27 C 4.332555 4.299980 5.227952 11.612542 4.653005 28 C 5.402616 4.840032 6.576725 12.943875 5.477706 29 C 6.097017 5.319736 7.230974 14.001166 6.166698 30 C 5.857435 5.287023 6.687480 13.824797 6.113200 31 C 4.870301 4.779184 5.350019 12.580577 5.370599 32 H 2.098774 2.151100 6.358168 9.699353 1.080449 33 H 3.230766 2.148938 6.126425 12.281243 3.148186 34 H 3.150523 4.899648 2.014175 8.194386 4.260277 35 H 5.106709 6.113587 3.321535 10.946376 6.145231 36 H 6.940855 8.957794 3.350043 7.703749 8.247721 37 H 6.925678 9.130279 4.066800 5.637160 8.143774 38 H 8.114096 10.352562 5.836261 3.484155 9.172015 39 H 6.637173 8.692260 4.894426 3.489060 7.496970 40 H 5.131487 7.207589 2.519776 5.651058 6.214369 41 H 4.121625 4.356204 4.998767 10.840690 4.443344 42 H 7.034695 6.027906 8.306539 15.012989 6.976988 43 H 6.654348 5.975710 7.432197 14.712767 6.891158 44 H 3.260152 3.978148 4.038455 10.910351 4.128315 45 H 2.507672 4.192816 2.725473 9.139267 3.744955 46 H 5.566484 6.846287 2.972434 9.619688 6.560272 47 H 6.612989 7.848075 3.467460 10.531943 7.687565 48 H 6.029073 6.828487 4.172799 11.314950 6.890326 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333013 1.550266 0.000000 14 C 4.757620 2.549381 1.560270 0.000000 15 C 5.823521 3.914539 2.549997 1.534531 0.000000 16 C 5.431624 2.956351 2.519631 1.506444 2.483365 17 C 7.213110 4.762200 4.813487 3.913986 4.678858 18 C 6.667164 4.353044 4.272874 3.670875 4.347055 19 C 10.385719 8.933553 8.947011 8.926927 9.259604 20 C 7.386346 5.330600 5.292683 4.938316 5.478897 21 C 8.372725 6.360349 6.527327 6.144206 6.769022 22 C 9.256074 7.441175 7.598476 7.344075 7.883123 23 C 9.257080 7.635367 7.636900 7.540428 7.922597 24 C 8.374796 6.804581 6.617292 6.602952 6.862132 25 C 7.393721 5.607285 5.359720 5.239834 5.551371 26 C 3.205028 2.505160 1.524030 2.531367 3.009600 27 C 3.569641 3.563510 2.535950 3.625588 3.681190 28 C 4.204087 4.693594 3.806596 4.771751 4.692899 29 C 4.523409 5.049162 4.346903 5.122645 5.146819 30 C 4.235867 4.365413 3.842878 4.415226 4.688498 31 C 3.582371 3.090258 2.554042 3.111854 3.648929 32 H 3.129744 4.454816 5.178725 6.607735 7.554666 33 H 1.081590 2.861301 3.526426 4.816824 5.837178 34 H 4.286232 2.623752 1.931512 2.535155 3.104349 35 H 4.894164 2.767985 2.165905 1.093312 2.160812 36 H 8.138253 5.720012 5.871742 4.950027 5.679510 37 H 8.608148 6.503359 6.806555 6.303177 7.046137 38 H 10.094347 8.299909 8.557987 8.275949 8.865292 39 H 8.629201 7.271635 6.968805 7.084545 7.205215 40 H 6.840882 5.127893 4.648351 4.614633 4.772288 41 H 3.862368 3.811517 2.736678 3.877047 3.824735 42 H 5.346659 6.093769 5.429759 6.175059 6.117194 43 H 4.899820 5.042317 4.687668 5.084944 5.405492 44 H 2.747945 1.091580 2.187543 2.818093 4.240468 45 H 3.314355 1.091654 2.179216 2.761385 4.184371 46 H 5.982348 4.193080 2.765703 2.163124 1.091755 47 H 6.787205 4.713365 3.502533 2.171118 1.092226 48 H 5.787514 4.240469 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715833 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538870 4.937726 3.764526 2.456349 2.420410 25 C 4.154592 3.757233 2.486659 3.723963 1.399860 26 C 3.861347 6.237159 5.763763 10.335510 6.785593 27 C 4.890111 7.258671 6.596395 10.621768 7.433170 28 C 6.140459 8.542985 7.946291 11.971168 8.814869 29 C 6.575291 8.973356 8.565769 12.989021 9.583416 30 C 5.852853 8.173776 7.947289 12.763696 9.096325 31 C 4.503860 6.807992 6.584600 11.500525 7.753978 32 H 6.773938 7.998765 7.095056 8.946437 7.191441 33 H 5.693388 7.603794 7.196356 11.290280 8.066554 34 H 2.520425 4.276865 3.260444 7.141409 3.854665 35 H 2.120298 4.255843 4.327323 9.806130 5.703016 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817416 2.737757 2.724223 4.589512 2.159782 38 H 6.862665 5.071584 4.650640 2.671213 3.405930 39 H 6.184767 5.878039 4.636286 2.673148 3.405366 40 H 3.773055 4.023582 2.683425 4.600162 2.149239 41 H 4.929685 7.190504 6.351819 9.893564 7.003706 42 H 7.640946 10.040318 9.644300 14.015376 10.657398 43 H 6.484590 8.710028 8.627456 13.633689 9.850305 44 H 3.350861 5.077151 4.945580 9.820767 6.065296 45 H 2.564653 3.917610 3.498768 8.054259 4.423667 46 H 2.756094 4.794462 4.178831 8.560463 5.074222 47 H 2.696591 4.495739 4.397921 9.428021 5.583069 48 H 3.437421 5.712139 5.401731 10.235140 6.524629 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042895 9.093795 9.061965 7.971369 6.754734 27 C 8.751024 9.672305 9.444914 8.241365 7.146399 28 C 10.132825 11.058621 10.814644 9.593378 8.518177 29 C 10.859761 11.884554 11.769895 10.607423 9.452314 30 C 10.304340 11.425947 11.472137 10.405700 9.165783 31 C 8.940055 10.082338 10.183063 9.164761 7.896096 32 H 7.982267 8.432852 8.146340 7.365777 6.854305 33 H 9.077849 10.047934 10.109737 9.213185 8.150524 34 H 5.174313 6.057491 5.889049 4.773845 3.597142 35 H 6.796324 8.068485 8.396101 7.547151 6.170818 36 H 2.925987 4.245393 5.259721 5.275305 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343119 9.149830 8.788596 7.530008 6.536112 42 H 11.939421 12.954799 12.814474 11.632907 10.497717 43 H 11.007523 12.181139 12.313538 11.296717 10.024923 44 H 7.008728 8.169713 8.492736 7.736835 6.502487 45 H 5.356023 6.449674 6.740599 6.029506 4.845876 46 H 6.431639 7.416986 7.286506 6.129568 4.898052 47 H 6.784128 7.936622 8.077156 7.109183 5.797241 48 H 7.829234 8.930208 8.920993 7.809496 6.527301 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391256 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554576 5.485362 6.280419 7.059728 7.113833 33 H 3.026841 3.487231 3.855143 3.856258 3.435103 34 H 3.200808 3.615167 5.001465 5.883197 5.640055 35 H 2.739972 4.020300 4.968258 5.018363 4.062291 36 H 7.287989 8.332385 9.610017 10.006609 9.160409 37 H 8.325720 9.172172 10.535251 11.145501 10.466511 38 H 10.066376 10.689634 12.075830 12.870030 12.364839 39 H 8.212254 8.300854 9.605828 10.714754 10.652800 40 H 5.947428 6.223840 7.576541 8.563054 8.369566 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975053 4.899989 4.950431 4.019812 45 H 3.456556 4.470874 5.687099 6.109394 5.412455 46 H 3.350323 3.701517 4.811671 5.527902 5.299254 47 H 4.010481 4.736435 5.665497 5.999401 5.443903 48 H 2.669619 3.181070 3.946568 4.291779 3.922654 31 32 33 34 35 31 C 0.000000 32 H 6.409430 0.000000 33 H 2.986489 4.162658 0.000000 34 H 4.436317 4.886850 4.869210 0.000000 35 H 2.792342 7.124762 4.744679 3.536188 0.000000 36 H 7.799151 8.818132 8.532608 5.316166 5.198978 37 H 9.084528 8.445242 9.245039 5.701573 6.801174 38 H 11.008128 9.197402 10.888898 7.080186 8.937892 39 H 9.483506 7.405328 9.496155 5.052353 8.091733 40 H 7.155473 6.468770 7.561458 2.809105 5.629083 41 H 3.371487 5.128976 4.060032 3.180576 4.515077 42 H 3.388359 7.822388 4.617656 6.935595 6.025903 43 H 2.133850 7.911419 3.967272 6.558013 4.529556 44 H 2.788523 5.163076 2.713105 3.618792 2.592111 45 H 4.095020 4.590945 3.806566 2.511070 3.091571 46 H 4.293504 7.293237 6.157269 2.655528 3.062374 47 H 4.447099 8.529565 6.765436 3.931326 2.517697 48 H 3.119438 7.773463 5.643866 3.749563 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289451 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267224 8.877219 10.190176 7.484673 5.566167 42 H 11.068920 12.228635 13.944422 11.701683 9.589294 43 H 9.644340 11.083484 13.086477 11.598468 9.273428 44 H 5.964867 7.004273 8.971433 8.267073 6.075256 45 H 4.824986 5.460610 7.270271 6.604315 4.538371 46 H 5.807144 6.867412 8.445310 6.357555 4.010947 47 H 5.388806 6.974130 8.871855 7.525291 5.128676 48 H 6.710655 8.108236 9.922736 8.075981 5.683235 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947201 4.492615 0.000000 45 H 4.550990 7.164389 6.059833 1.779224 0.000000 46 H 3.530335 6.492391 6.135794 4.755700 4.369867 47 H 4.901910 6.921628 6.028561 4.926380 4.844844 48 H 3.519751 5.195811 4.634678 4.446657 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722904 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922922507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000015 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2026 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2202 1156. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000007 -0.000004379 -0.000002148 2 9 -0.000001161 -0.000001795 -0.000000540 3 9 0.000001961 0.000004311 0.000001509 4 8 0.000000709 0.000001210 0.000000378 5 7 -0.000002769 0.000001151 0.000001284 6 7 -0.000002939 0.000001841 0.000001918 7 7 -0.000004150 0.000003075 0.000002766 8 7 0.000000860 -0.000001216 -0.000000826 9 7 0.000001239 0.000001563 0.000000414 10 6 -0.000003684 0.000003290 0.000002752 11 6 -0.000003509 0.000001927 0.000002074 12 6 -0.000001998 -0.000000400 0.000000448 13 6 -0.000000050 0.000000018 0.000000121 14 6 0.000000955 -0.000001491 -0.000001022 15 6 0.000002844 -0.000001154 -0.000001423 16 6 0.000000522 -0.000002184 -0.000001232 17 6 -0.000000034 -0.000003897 -0.000001933 18 6 0.000000421 -0.000002234 -0.000001317 19 6 0.000000809 0.000001003 -0.000000140 20 6 0.000000531 -0.000001434 -0.000000872 21 6 -0.000000170 -0.000002266 -0.000000974 22 6 0.000000182 -0.000001578 -0.000000776 23 6 0.000000965 0.000000080 -0.000000137 24 6 0.000001613 0.000000940 0.000000112 25 6 0.000001599 0.000000081 -0.000000393 26 6 0.000000228 0.000000685 0.000000276 27 6 0.000001104 0.000002197 0.000000713 28 6 0.000001133 0.000002829 0.000001027 29 6 0.000000583 0.000001869 0.000000738 30 6 -0.000000160 0.000000295 0.000000188 31 6 -0.000000430 -0.000000244 -0.000000075 32 1 -0.000004025 0.000004148 0.000003315 33 1 -0.000003442 0.000001297 0.000001773 34 1 0.000000695 0.000000858 0.000000179 35 1 0.000000306 -0.000002478 -0.000001319 36 1 -0.000000265 -0.000004883 -0.000002291 37 1 -0.000000920 -0.000003450 -0.000001425 38 1 -0.000000604 -0.000002086 -0.000000887 39 1 0.000002301 0.000002181 0.000000320 40 1 0.000002030 0.000000778 -0.000000279 41 1 0.000001493 0.000002995 0.000001024 42 1 0.000000738 0.000002353 0.000000958 43 1 -0.000000701 -0.000000507 -0.000000011 44 1 -0.000002598 -0.000001271 0.000000173 45 1 -0.000002210 -0.000000831 0.000000287 46 1 0.000003429 -0.000000203 -0.000001167 47 1 0.000003478 -0.000002240 -0.000002196 48 1 0.000003098 -0.000000756 -0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004883 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000081 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 17 104 DE= 1.32D-11 DEPred=-1.40D-11 R=-9.43D-01 Trust test=-9.43D-01 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 Eigenvalues --- 0.00092 0.00278 0.00306 0.00402 0.00697 Eigenvalues --- 0.01001 0.01097 0.01277 0.01402 0.01645 Eigenvalues --- 0.01691 0.01822 0.01939 0.02100 0.02108 Eigenvalues --- 0.02153 0.02161 0.02192 0.02200 0.02204 Eigenvalues --- 0.02210 0.02219 0.02228 0.02233 0.02240 Eigenvalues --- 0.02255 0.02267 0.02277 0.02294 0.02469 Eigenvalues --- 0.02489 0.02750 0.03098 0.03586 0.04557 Eigenvalues --- 0.04979 0.05111 0.05438 0.05575 0.05676 Eigenvalues --- 0.05805 0.05972 0.06557 0.06987 0.07443 Eigenvalues --- 0.08209 0.08270 0.08685 0.09638 0.12710 Eigenvalues --- 0.15372 0.15499 0.15913 0.15981 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16036 0.16049 0.16158 0.16899 0.17432 Eigenvalues --- 0.18960 0.20136 0.21933 0.22018 0.22109 Eigenvalues --- 0.22736 0.22990 0.23464 0.23783 0.24248 Eigenvalues --- 0.24656 0.24851 0.24932 0.24973 0.24997 Eigenvalues --- 0.25241 0.25845 0.26072 0.27184 0.28290 Eigenvalues --- 0.29293 0.29473 0.30128 0.30909 0.32523 Eigenvalues --- 0.33367 0.33596 0.34366 0.34558 0.34614 Eigenvalues --- 0.34726 0.34804 0.34993 0.35402 0.35490 Eigenvalues --- 0.35534 0.35549 0.35577 0.35605 0.35734 Eigenvalues --- 0.35838 0.35948 0.36416 0.36464 0.37661 Eigenvalues --- 0.38529 0.39431 0.40504 0.42539 0.42760 Eigenvalues --- 0.43383 0.43998 0.45809 0.46068 0.46713 Eigenvalues --- 0.46968 0.47187 0.47615 0.47741 0.48034 Eigenvalues --- 0.48125 0.49485 0.50598 0.50975 0.52810 Eigenvalues --- 0.53161 0.54038 0.54803 0.57857 0.60093 Eigenvalues --- 0.64682 0.68343 1.29670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.45544962D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56010 0.43990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 -0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 -0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 -0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 -0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 -0.00000 0.00000 0.00000 2.15138 A12 1.92696 0.00000 0.00000 0.00000 0.00000 1.92696 A13 2.14274 0.00000 -0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 -0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 0.00000 -0.00000 0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 -0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 -0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 -0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 -0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 0.00000 -0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 0.00000 -0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 -0.00000 0.00000 0.00000 1.99403 A46 2.08462 -0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 -0.00000 0.00000 0.00000 2.08040 A54 2.08741 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 0.000027 0.000004 NO Predicted change in Energy=-3.151080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963168 7.935166 6.652507 2 9 0 -2.032121 10.792581 2.892835 3 9 0 2.331529 9.568305 -0.072465 4 8 0 1.107683 8.410885 4.417651 5 7 0 1.139601 11.153860 5.063907 6 7 0 2.169595 10.877918 5.888371 7 7 0 2.735994 12.511845 4.433110 8 7 0 -0.479089 7.355692 6.488461 9 7 0 3.707055 4.240172 12.055736 10 6 0 3.099836 11.716724 5.474171 11 6 0 1.497562 12.123462 4.200599 12 6 0 -0.086617 10.387386 5.130826 13 6 0 -0.046796 9.169960 4.171861 14 6 0 -1.327762 8.298847 4.358226 15 6 0 -1.293962 7.069438 3.440514 16 6 0 -1.458095 7.853050 5.791283 17 6 0 -2.195132 7.250794 8.028177 18 6 0 -0.874518 7.014102 7.766939 19 6 0 2.935993 4.712651 11.333156 20 6 0 0.108775 6.431314 8.698233 21 6 0 -0.140781 6.387427 10.075638 22 6 0 0.780813 5.822367 10.942783 23 6 0 1.975721 5.298452 10.436278 24 6 0 2.241156 5.346125 9.063893 25 6 0 1.310405 5.910249 8.204080 26 6 0 0.049445 9.668487 2.734893 27 6 0 1.164452 9.370395 1.952909 28 6 0 1.249240 9.868023 0.661422 29 6 0 0.262429 10.663483 0.101316 30 6 0 -0.854616 10.967661 0.872859 31 6 0 -0.938850 10.468371 2.161511 32 1 0 4.072611 11.761365 5.942237 33 1 0 0.829899 12.506534 3.440785 34 1 0 1.008736 8.009115 5.298370 35 1 0 -2.196731 8.914573 4.111030 36 1 0 -2.751931 7.043140 8.929626 37 1 0 -1.053428 6.814251 10.477924 38 1 0 0.587608 5.791365 12.009056 39 1 0 3.170267 4.940188 8.680033 40 1 0 1.505437 5.945601 7.138538 41 1 0 1.961428 8.760574 2.358344 42 1 0 0.373062 11.032143 -0.911276 43 1 0 -1.659543 11.585403 0.492333 44 1 0 -0.930270 11.037349 4.891360 45 1 0 -0.179712 10.045051 6.163225 46 1 0 -0.401040 6.477165 3.649873 47 1 0 -2.177319 6.448397 3.604672 48 1 0 -1.274209 7.375598 2.392152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813191 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668267 4.225624 4.795681 0.000000 5 N 5.451271 3.860556 5.506087 2.818258 0.000000 6 N 5.965647 5.160904 6.105152 3.062177 1.347877 7 N 7.638859 5.297474 5.397058 4.412427 2.188721 8 N 2.556041 5.210820 7.472683 2.814167 4.367562 9 N 9.345573 12.642427 13.318196 9.082507 10.162509 10 C 7.242146 5.818446 5.997597 4.001685 2.080302 11 C 6.591796 3.992512 5.048109 3.739296 1.346685 12 C 4.074732 2.992954 5.795909 2.416925 1.447609 13 C 4.022878 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438744 3.838875 15 C 3.721913 3.834921 5.632898 2.919277 5.023957 16 C 1.735999 4.167895 7.189360 2.963320 4.262916 17 C 1.717763 6.240397 9.564618 5.028946 5.928007 18 C 2.540231 6.274857 8.846409 4.134956 5.338601 19 C 8.191042 11.527650 12.410920 8.052569 9.166225 20 C 3.985398 7.570121 9.576351 4.820778 6.047592 21 C 4.698849 8.635693 10.918530 6.137252 7.033897 22 C 6.073530 9.870019 11.737651 7.027419 7.944478 23 C 6.757352 10.156367 11.348653 6.831150 7.990449 24 C 6.293083 9.273981 10.065188 5.680236 7.137443 25 C 4.977056 7.951035 9.106331 4.542172 6.114354 26 C 5.237169 2.370959 3.619282 2.352255 2.969694 27 C 6.417425 3.622727 2.345928 2.645530 3.586038 28 C 7.574524 4.074474 1.341556 4.031444 4.587730 29 C 7.795274 3.615827 2.347507 4.941598 5.063320 30 C 6.859035 2.344670 3.606016 4.790957 4.645046 31 C 5.539317 1.354691 4.061545 3.675828 3.635073 32 H 8.040303 6.892398 6.634570 4.726614 3.121390 33 H 6.752772 3.380687 4.819856 4.219688 2.135455 34 H 4.197044 4.772954 5.746888 0.973076 3.156188 35 H 2.829447 2.244551 6.199527 3.356616 4.129588 36 H 2.454710 7.142778 10.642165 6.093051 6.854621 37 H 4.420110 8.620819 11.417244 6.629220 7.276893 38 H 6.774696 10.722901 12.777702 8.047471 8.791822 39 H 7.120377 9.736888 9.936255 5.870936 7.470588 40 H 4.915590 7.350749 8.112026 3.693110 5.618175 41 H 6.585802 4.512556 2.588095 2.256525 3.704496 42 H 8.827940 4.507056 2.584959 5.983988 6.025380 43 H 7.278147 2.555346 4.507364 5.757015 5.377799 44 H 4.105832 2.295231 6.118576 3.357970 2.080316 45 H 3.526845 3.832189 6.739247 2.715679 2.044149 46 H 4.207859 4.675077 5.556787 2.570020 5.122943 47 H 3.480997 4.404512 6.601883 3.911972 5.939083 48 H 4.616961 3.535659 4.887090 3.293611 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447664 6.414604 0.000000 9 N 9.190204 11.290171 7.630519 0.000000 10 C 1.319282 1.359562 5.732024 9.979205 0.000000 11 C 2.202630 1.318566 5.645626 11.345981 2.086793 12 C 2.430018 3.601009 3.344903 10.006726 3.469656 13 C 3.282669 4.356646 2.974069 10.027447 4.252448 14 C 4.607001 5.853979 2.479454 10.053551 5.703581 15 C 5.700241 6.844384 3.167956 10.355529 6.711072 16 C 4.724340 6.414000 1.300721 8.886790 5.983584 17 C 6.065117 8.057244 2.307928 7.753767 7.382694 18 C 5.265427 7.373967 1.381142 6.861435 6.570155 19 C 8.260967 10.415280 6.489955 1.157538 9.132994 20 C 5.649300 7.878224 2.466404 5.387165 6.875797 21 C 6.560149 8.810360 3.730928 4.830873 7.750903 22 C 7.282472 9.536650 4.876414 3.507834 8.368215 23 C 7.200798 9.415365 5.083659 2.596174 8.190260 24 C 6.378855 8.546143 4.250992 3.510430 7.362606 25 C 5.547833 7.735218 2.869658 4.834082 6.661052 26 C 3.987754 4.264525 4.440456 11.389594 4.582991 27 C 4.332528 4.299983 5.227952 11.612542 4.652984 28 C 5.402586 4.840027 6.576725 12.943877 5.477678 29 C 6.096989 5.319719 7.230972 14.001162 6.166666 30 C 5.857411 5.287000 6.687476 13.824786 6.113171 31 C 4.870281 4.779166 5.350014 12.580564 5.370576 32 H 2.098774 2.151100 6.358168 9.699322 1.080449 33 H 3.230766 2.148938 6.126415 12.281211 3.148186 34 H 3.150512 4.899661 2.014176 8.194379 4.260278 35 H 5.106708 6.113582 3.321534 10.946373 6.145228 36 H 6.940906 8.957830 3.350043 7.703746 8.247772 37 H 6.925696 9.130283 4.066797 5.637160 8.143794 38 H 8.114092 10.352554 5.836259 3.484154 9.172016 39 H 6.637120 8.692234 4.894430 3.489060 7.496929 40 H 5.131449 7.207577 2.519781 5.651058 6.214345 41 H 4.121598 4.356219 4.998769 10.840695 4.443329 42 H 7.034665 6.027887 8.306538 15.012987 6.976954 43 H 6.654326 5.975681 7.432192 14.712752 6.891128 44 H 3.260155 3.978143 4.038428 10.910302 4.128314 45 H 2.507679 4.192817 2.725447 9.139216 3.744960 46 H 5.566477 6.846299 2.972454 9.619726 6.560273 47 H 6.612987 7.848079 3.467479 10.531980 7.687565 48 H 6.029061 6.828490 4.172813 11.314979 6.890319 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333022 1.550266 0.000000 14 C 4.757622 2.549381 1.560270 0.000000 15 C 5.823529 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956351 2.519632 1.506445 2.483366 17 C 7.213129 4.762214 4.813493 3.913986 4.678851 18 C 6.667165 4.353036 4.272872 3.670876 4.347063 19 C 10.385690 8.933514 8.946999 8.926929 9.259631 20 C 7.386337 5.330579 5.292677 4.938318 5.478913 21 C 8.372713 6.360327 6.527320 6.144205 6.769035 22 C 9.256055 7.441147 7.598467 7.344075 7.883141 23 C 9.257056 7.635333 7.636889 7.540431 7.922622 24 C 8.374774 6.804546 6.617281 6.602957 6.862161 25 C 7.393706 5.607255 5.359711 5.239840 5.551397 26 C 3.205033 2.505160 1.524030 2.531367 3.009601 27 C 3.569657 3.563510 2.535950 3.625588 3.681191 28 C 4.204098 4.693594 3.806597 4.771751 4.692899 29 C 4.523408 5.049162 4.346903 5.122645 5.146820 30 C 4.235855 4.365413 3.842879 4.415226 4.688499 31 C 3.582361 3.090258 2.554043 3.111854 3.648931 32 H 3.129744 4.454816 5.178719 6.607734 7.554661 33 H 1.081590 2.861299 3.526442 4.816828 5.837191 34 H 4.286245 2.623746 1.931511 2.535161 3.104359 35 H 4.894159 2.767986 2.165905 1.093312 2.160812 36 H 8.138277 5.720032 5.871750 4.950027 5.679500 37 H 8.608140 6.503343 6.806549 6.303174 7.046143 38 H 10.094327 8.299881 8.557978 8.275948 8.865308 39 H 8.629176 7.271597 6.968793 7.084551 7.205248 40 H 6.840870 5.127864 4.648343 4.614642 4.772319 41 H 3.862394 3.811517 2.736678 3.877046 3.824735 42 H 5.346657 6.093769 5.429759 6.175059 6.117195 43 H 4.899801 5.042317 4.687669 5.084944 5.405493 44 H 2.747937 1.091580 2.187543 2.818088 4.240465 45 H 3.314353 1.091653 2.179216 2.761389 4.184374 46 H 5.982362 4.193079 2.765702 2.163124 1.091755 47 H 6.787211 4.713365 3.502532 2.171118 1.092226 48 H 5.787521 4.240469 2.809563 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715831 3.026195 2.502235 3.721930 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438636 2.790997 24 C 5.538872 4.937724 3.764527 2.456348 2.420411 25 C 4.154594 3.757232 2.486659 3.723962 1.399860 26 C 3.861348 6.237165 5.763763 10.335502 6.785590 27 C 4.890112 7.258677 6.596397 10.621768 7.433172 28 C 6.140460 8.542989 7.946294 11.971169 8.814871 29 C 6.575292 8.973359 8.565770 12.989018 9.583415 30 C 5.852853 8.173779 7.947287 12.763687 9.096321 31 C 4.503861 6.807996 6.584598 11.500512 7.753972 32 H 6.773952 7.998813 7.095078 8.946412 7.191450 33 H 5.693389 7.603801 7.196350 11.290251 8.066541 34 H 2.520432 4.276876 3.260450 7.141403 3.854667 35 H 2.120298 4.255843 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817413 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773060 4.023580 2.683425 4.600161 2.149240 41 H 4.929687 7.190510 6.351823 9.893569 7.003711 42 H 7.640947 10.040321 9.644300 14.015374 10.657398 43 H 6.484590 8.710031 8.627453 13.633676 9.850298 44 H 3.350854 5.077155 4.945562 9.820720 6.065266 45 H 2.564658 3.917631 3.498758 8.054210 4.423639 46 H 2.756096 4.794456 4.178842 8.560499 5.074244 47 H 2.696591 4.495726 4.397929 9.428056 5.583089 48 H 3.437422 5.712132 5.401738 10.235167 6.524644 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093789 9.061958 7.971364 6.754730 27 C 8.751025 9.672306 9.444915 8.241366 7.146401 28 C 10.132826 11.058622 10.814646 9.593381 8.518181 29 C 10.859757 11.884550 11.769893 10.607423 9.452316 30 C 10.304332 11.425938 11.472129 10.405696 9.165781 31 C 8.940045 10.082327 10.183052 9.164753 7.896091 32 H 7.982286 8.432858 8.146325 7.365750 6.854289 33 H 9.077828 10.047909 10.109713 9.213167 8.150512 34 H 5.174316 6.057492 5.889045 4.773838 3.597137 35 H 6.796318 8.068479 8.396098 7.547152 6.170820 36 H 2.925988 4.245393 5.259718 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407018 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343125 9.149836 8.788602 7.530013 6.536116 42 H 11.939418 12.954796 12.814473 11.632908 10.497720 43 H 11.007512 12.181126 12.313527 11.296711 10.024919 44 H 7.008695 8.169673 8.492694 7.736795 6.502453 45 H 5.355997 6.449639 6.740555 6.029459 4.845836 46 H 6.431659 7.417012 7.286539 6.129605 4.898085 47 H 6.784144 7.936645 8.077188 7.109220 5.797273 48 H 7.829246 8.930226 8.921017 7.809525 6.527326 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554554 5.485332 6.280380 7.059688 7.113799 33 H 3.026864 3.487272 3.855184 3.856283 3.435108 34 H 3.200808 3.615168 5.001466 5.883198 5.640056 35 H 2.739972 4.020300 4.968257 5.018363 4.062290 36 H 7.287996 8.332392 9.610022 10.006614 9.160414 37 H 8.325715 9.172172 10.535251 11.145495 10.466501 38 H 10.066369 10.689634 12.075830 12.870025 12.364827 39 H 8.212249 8.300856 9.605832 10.714756 10.652797 40 H 5.947426 6.223843 7.576546 8.563058 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412456 46 H 3.350323 3.701517 4.811671 5.527902 5.299255 47 H 4.010482 4.736435 5.665497 5.999401 5.443904 48 H 2.669620 3.181071 3.946568 4.291779 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409405 0.000000 33 H 2.986491 4.162658 0.000000 34 H 4.436318 4.886847 4.869228 0.000000 35 H 2.792342 7.124760 4.744671 3.536192 0.000000 36 H 7.799157 8.818193 8.532618 5.316178 5.198979 37 H 9.084517 8.445275 9.245017 5.701579 6.801165 38 H 11.008114 9.197415 10.888869 7.080188 8.937885 39 H 9.483500 7.405282 9.496138 5.052343 8.091736 40 H 7.155472 6.468742 7.561453 2.809095 5.629089 41 H 3.371487 5.128950 4.060081 3.180576 4.515076 42 H 3.388359 7.822344 4.617679 6.935595 6.025902 43 H 2.133850 7.911385 3.967262 6.558013 4.529556 44 H 2.788527 5.163077 2.713092 3.618785 2.592107 45 H 4.095022 4.590951 3.806560 2.511059 3.091578 46 H 4.293505 7.293234 6.157290 2.655538 3.062373 47 H 4.447100 8.529564 6.765445 3.931336 2.517697 48 H 3.119440 7.773452 5.643882 3.749572 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309661 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289446 4.958238 4.298491 0.000000 40 H 4.747397 4.295794 4.958644 2.481677 0.000000 41 H 8.267230 8.877224 10.190183 7.484677 5.566170 42 H 11.068924 12.228629 13.944416 11.701686 9.589300 43 H 9.644345 11.083470 13.086461 11.598464 9.273430 44 H 5.964877 7.004244 8.971393 8.267032 6.075226 45 H 4.825014 5.460593 7.270238 6.604264 4.538331 46 H 5.807134 6.867425 8.445335 6.357597 4.010984 47 H 5.388788 6.974137 8.871876 7.525334 5.128713 48 H 6.710645 8.108241 9.922752 8.076016 5.683265 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947208 4.492620 0.000000 45 H 4.550987 7.164390 6.059835 1.779223 0.000000 46 H 3.530334 6.492391 6.135795 4.755697 4.369867 47 H 4.901910 6.921629 6.028563 4.926375 4.844847 48 H 3.519751 5.195812 4.634679 4.446657 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924815459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000041 -0.000012 0.000009 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3035 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000177 -0.000004368 -0.000002162 2 9 -0.000001199 -0.000001778 -0.000000535 3 9 0.000001940 0.000004355 0.000001496 4 8 0.000000687 0.000001227 0.000000411 5 7 -0.000003178 0.000001027 0.000001386 6 7 -0.000002812 0.000002185 0.000001772 7 7 -0.000003948 0.000002923 0.000002933 8 7 0.000000632 -0.000001393 -0.000001017 9 7 0.000001044 0.000001618 0.000000219 10 6 -0.000003487 0.000003309 0.000002834 11 6 -0.000003548 0.000001812 0.000002180 12 6 -0.000001948 -0.000000610 0.000000326 13 6 -0.000000114 0.000000365 -0.000000011 14 6 0.000001069 -0.000001667 -0.000000960 15 6 0.000002956 -0.000001117 -0.000001359 16 6 0.000000507 -0.000002123 -0.000001249 17 6 -0.000000032 -0.000003750 -0.000001835 18 6 0.000000449 -0.000002323 -0.000001198 19 6 0.000001305 0.000000745 0.000000359 20 6 0.000000676 -0.000001476 -0.000000856 21 6 -0.000000087 -0.000002272 -0.000001200 22 6 0.000000124 -0.000001509 -0.000000888 23 6 0.000000798 0.000000154 -0.000000263 24 6 0.000001506 0.000000963 0.000000055 25 6 0.000001352 0.000000187 -0.000000310 26 6 0.000000234 0.000000534 0.000000208 27 6 0.000001054 0.000002201 0.000000770 28 6 0.000001062 0.000002794 0.000001160 29 6 0.000000722 0.000001881 0.000000637 30 6 -0.000000192 0.000000250 0.000000233 31 6 -0.000000395 -0.000000325 0.000000059 32 1 -0.000004035 0.000004207 0.000003302 33 1 -0.000003500 0.000001332 0.000001642 34 1 0.000000669 0.000000886 0.000000180 35 1 0.000000276 -0.000002422 -0.000001350 36 1 -0.000000249 -0.000004849 -0.000002311 37 1 -0.000000930 -0.000003410 -0.000001411 38 1 -0.000000553 -0.000002095 -0.000000849 39 1 0.000002316 0.000002124 0.000000348 40 1 0.000002015 0.000000763 -0.000000297 41 1 0.000001498 0.000003063 0.000001016 42 1 0.000000723 0.000002347 0.000000957 43 1 -0.000000740 -0.000000511 -0.000000048 44 1 -0.000002623 -0.000001201 0.000000077 45 1 -0.000002110 -0.000000829 0.000000293 46 1 0.000003354 -0.000000164 -0.000001206 47 1 0.000003410 -0.000002299 -0.000002193 48 1 0.000003129 -0.000000761 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004849 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000061 Search for a local minimum. Step number 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 17 105 DE= -4.82D-11 DEPred=-3.15D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 Eigenvalues --- 0.00150 0.00256 0.00295 0.00396 0.00683 Eigenvalues --- 0.01014 0.01038 0.01286 0.01376 0.01645 Eigenvalues --- 0.01668 0.01822 0.01933 0.02101 0.02110 Eigenvalues --- 0.02153 0.02161 0.02192 0.02201 0.02205 Eigenvalues --- 0.02210 0.02220 0.02227 0.02232 0.02240 Eigenvalues --- 0.02261 0.02267 0.02278 0.02295 0.02467 Eigenvalues --- 0.02489 0.02726 0.03130 0.03578 0.04574 Eigenvalues --- 0.04967 0.05192 0.05419 0.05573 0.05680 Eigenvalues --- 0.05812 0.05964 0.06544 0.06909 0.07326 Eigenvalues --- 0.08089 0.08273 0.08568 0.09515 0.12679 Eigenvalues --- 0.15161 0.15484 0.15919 0.15977 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16029 0.16057 0.16156 0.16945 0.17745 Eigenvalues --- 0.18856 0.19754 0.21912 0.22029 0.22117 Eigenvalues --- 0.22865 0.22994 0.23435 0.23772 0.24279 Eigenvalues --- 0.24644 0.24903 0.24946 0.24969 0.24994 Eigenvalues --- 0.25300 0.25800 0.26019 0.27100 0.28400 Eigenvalues --- 0.29008 0.29319 0.29775 0.30788 0.32664 Eigenvalues --- 0.33320 0.33487 0.34483 0.34550 0.34626 Eigenvalues --- 0.34719 0.34966 0.34982 0.35389 0.35489 Eigenvalues --- 0.35526 0.35549 0.35574 0.35610 0.35735 Eigenvalues --- 0.35803 0.35928 0.36427 0.36521 0.37527 Eigenvalues --- 0.38407 0.39584 0.40709 0.42531 0.42924 Eigenvalues --- 0.43306 0.43780 0.45809 0.46025 0.46691 Eigenvalues --- 0.46950 0.47107 0.47609 0.47732 0.48015 Eigenvalues --- 0.48144 0.49775 0.50552 0.51080 0.52860 Eigenvalues --- 0.53096 0.54250 0.54817 0.58003 0.60179 Eigenvalues --- 0.64665 0.69252 1.29933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.21372634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80567 0.19433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 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D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 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=-4.218874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963166 7.935173 6.652510 2 9 0 -2.032125 10.792578 2.892829 3 9 0 2.331529 9.568303 -0.072465 4 8 0 1.107681 8.410891 4.417652 5 7 0 1.139598 11.153862 5.063910 6 7 0 2.169584 10.877922 5.888385 7 7 0 2.736002 12.511837 4.433119 8 7 0 -0.479090 7.355692 6.488461 9 7 0 3.707058 4.240167 12.055730 10 6 0 3.099833 11.716721 5.474188 11 6 0 1.497570 12.123457 4.200600 12 6 0 -0.086622 10.387391 5.130823 13 6 0 -0.046799 9.169964 4.171860 14 6 0 -1.327763 8.298848 4.358226 15 6 0 -1.293960 7.069437 3.440516 16 6 0 -1.458095 7.853053 5.791284 17 6 0 -2.195130 7.250802 8.028180 18 6 0 -0.874517 7.014106 7.766940 19 6 0 2.935996 4.712647 11.333151 20 6 0 0.108777 6.431316 8.698232 21 6 0 -0.140779 6.387426 10.075637 22 6 0 0.780815 5.822364 10.942780 23 6 0 1.975723 5.298450 10.436274 24 6 0 2.241157 5.346126 9.063889 25 6 0 1.310406 5.910252 8.204078 26 6 0 0.049442 9.668487 2.734891 27 6 0 1.164450 9.370395 1.952909 28 6 0 1.249239 9.868021 0.661421 29 6 0 0.262427 10.663478 0.101312 30 6 0 -0.854619 10.967656 0.872853 31 6 0 -0.938854 10.468368 2.161507 32 1 0 4.072604 11.761362 5.942262 33 1 0 0.829916 12.506527 3.440777 34 1 0 1.008734 8.009121 5.298372 35 1 0 -2.196733 8.914571 4.111029 36 1 0 -2.751928 7.043152 8.929631 37 1 0 -1.053426 6.814248 10.477924 38 1 0 0.587610 5.791360 12.009053 39 1 0 3.170268 4.940190 8.680028 40 1 0 1.505438 5.945606 7.138535 41 1 0 1.961427 8.760577 2.358346 42 1 0 0.373061 11.032136 -0.911280 43 1 0 -1.659546 11.585396 0.492325 44 1 0 -0.930272 11.037356 4.891349 45 1 0 -0.179724 10.045059 6.163222 46 1 0 -0.401037 6.477166 3.649878 47 1 0 -2.177316 6.448396 3.604674 48 1 0 -1.274205 7.375596 2.392154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813191 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668265 4.225624 4.795681 0.000000 5 N 5.451265 3.860563 5.506091 2.818254 0.000000 6 N 5.965633 5.160911 6.105167 3.062178 1.347877 7 N 7.638853 5.297488 5.397062 4.412417 2.188721 8 N 2.556041 5.210822 7.472681 2.814167 4.367561 9 N 9.345573 12.642431 13.318191 9.082507 10.162508 10 C 7.242134 5.818457 5.997612 4.001680 2.080302 11 C 6.591794 3.992525 5.048107 3.739287 1.346685 12 C 4.074728 2.992954 5.795909 2.416924 1.447609 13 C 4.022876 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838875 15 C 3.721915 3.834922 5.632897 2.919276 5.023956 16 C 1.735999 4.167896 7.189359 2.963318 4.262913 17 C 1.717763 6.240398 9.564616 5.028944 5.928000 18 C 2.540231 6.274860 8.846407 4.134954 5.338597 19 C 8.191043 11.527654 12.410916 8.052569 9.166225 20 C 3.985398 7.570124 9.576348 4.820777 6.047589 21 C 4.698849 8.635698 10.918528 6.137251 7.033895 22 C 6.073530 9.870024 11.737649 7.027418 7.944477 23 C 6.757352 10.156371 11.348649 6.831149 7.990448 24 C 6.293083 9.273983 10.065183 5.680235 7.137441 25 C 4.977056 7.951037 9.106327 4.542171 6.114350 26 C 5.237168 2.370959 3.619282 2.352255 2.969699 27 C 6.417424 3.622727 2.345928 2.645530 3.586042 28 C 7.574523 4.074474 1.341556 4.031444 4.587735 29 C 7.795274 3.615827 2.347506 4.941598 5.063328 30 C 6.859035 2.344670 3.606016 4.790957 4.645055 31 C 5.539317 1.354691 4.061545 3.675827 3.635080 32 H 8.040288 6.892409 6.634591 4.726611 3.121391 33 H 6.752776 3.380702 4.819841 4.219677 2.135455 34 H 4.197040 4.772954 5.746888 0.973076 3.156183 35 H 2.829447 2.244552 6.199527 3.356615 4.129590 36 H 2.454710 7.142779 10.642163 6.093048 6.854612 37 H 4.420110 8.620825 11.417243 6.629219 7.276892 38 H 6.774696 10.722907 12.777700 8.047471 8.791822 39 H 7.120377 9.736889 9.936249 5.870935 7.470585 40 H 4.915589 7.350749 8.112021 3.693108 5.618170 41 H 6.585800 4.512556 2.588095 2.256525 3.704497 42 H 8.827940 4.507056 2.584959 5.983988 6.025388 43 H 7.278147 2.555346 4.507364 5.757015 5.377808 44 H 4.105836 2.295230 6.118571 3.357970 2.080316 45 H 3.526836 3.832185 6.739249 2.715682 2.044149 46 H 4.207860 4.675078 5.556787 2.570020 5.122942 47 H 3.481002 4.404512 6.601882 3.911973 5.939083 48 H 4.616963 3.535660 4.887088 3.293610 5.219198 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447658 6.414598 0.000000 9 N 9.190199 11.290158 7.630519 0.000000 10 C 1.319282 1.359561 5.732016 9.979192 0.000000 11 C 2.202629 1.318567 5.645624 11.345975 2.086793 12 C 2.430018 3.601010 3.344908 10.006733 3.469656 13 C 3.282672 4.356645 2.974071 10.027450 4.252449 14 C 4.606999 5.853979 2.479454 10.053551 5.703580 15 C 5.700241 6.844382 3.167952 10.355523 6.711071 16 C 4.724332 6.413995 1.300721 8.886790 5.983576 17 C 6.065100 8.057233 2.307928 7.753767 7.382678 18 C 5.265415 7.373958 1.381142 6.861435 6.570141 19 C 8.260961 10.415268 6.489955 1.157538 9.132981 20 C 5.649290 7.878213 2.466404 5.387165 6.875782 21 C 6.560138 8.810351 3.730928 4.830874 7.750889 22 C 7.282462 9.536640 4.876414 3.507834 8.368201 23 C 7.200791 9.415352 5.083659 2.596174 8.190246 24 C 6.378849 8.546128 4.250991 3.510431 7.362591 25 C 5.547825 7.735204 2.869657 4.834082 6.661038 26 C 3.987764 4.264531 4.440456 11.389594 4.583001 27 C 4.332540 4.299985 5.227952 11.612540 4.652995 28 C 5.402600 4.840034 6.576724 12.943874 5.477693 29 C 6.097003 5.319733 7.230972 14.001161 6.166684 30 C 5.857424 5.287017 6.687477 13.824787 6.113188 31 C 4.870292 4.779179 5.350015 12.580565 5.370590 32 H 2.098774 2.151100 6.358158 9.699303 1.080449 33 H 3.230766 2.148938 6.126416 12.281208 3.148186 34 H 3.150509 4.899650 2.014174 8.194380 4.260270 35 H 5.106708 6.113587 3.321534 10.946373 6.145231 36 H 6.940887 8.957818 3.350043 7.703747 8.247753 37 H 6.925685 9.130277 4.066798 5.637160 8.143781 38 H 8.114082 10.352545 5.836260 3.484154 9.172002 39 H 6.637115 8.692218 4.894428 3.489060 7.496915 40 H 5.131443 7.207562 2.519780 5.651058 6.214331 41 H 4.121609 4.356214 4.998767 10.840691 4.443336 42 H 7.034680 6.027903 8.306538 15.012985 6.976973 43 H 6.654338 5.975700 7.432194 14.712754 6.891146 44 H 3.260155 3.978145 4.038438 10.910314 4.128315 45 H 2.507677 4.192817 2.725452 9.139228 3.744959 46 H 5.566477 6.846294 2.972449 9.619717 6.560270 47 H 6.612985 7.848078 3.467475 10.531974 7.687564 48 H 6.029064 6.828490 4.172809 11.314972 6.890321 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333020 1.550266 0.000000 14 C 4.757624 2.549381 1.560270 0.000000 15 C 5.823528 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956352 2.519632 1.506445 2.483365 17 C 7.213124 4.762213 4.813492 3.913986 4.678852 18 C 6.667162 4.353039 4.272873 3.670875 4.347060 19 C 10.385685 8.933522 8.947001 8.926929 9.259626 20 C 7.386333 5.330584 5.292678 4.938317 5.478909 21 C 8.372711 6.360333 6.527322 6.144205 6.769032 22 C 9.256052 7.441154 7.598469 7.344075 7.883137 23 C 9.257050 7.635340 7.636891 7.540430 7.922617 24 C 8.374766 6.804551 6.617283 6.602956 6.862155 25 C 7.393699 5.607260 5.359712 5.239838 5.551392 26 C 3.205036 2.505160 1.524030 2.531367 3.009600 27 C 3.569655 3.563509 2.535950 3.625588 3.681190 28 C 4.204099 4.693593 3.806596 4.771750 4.692898 29 C 4.523415 5.049162 4.346903 5.122645 5.146819 30 C 4.235867 4.365413 3.842878 4.415226 4.688499 31 C 3.582371 3.090258 2.554043 3.111855 3.648931 32 H 3.129744 4.454817 5.178721 6.607733 7.554660 33 H 1.081590 2.861300 3.526438 4.816830 5.837191 34 H 4.286236 2.623746 1.931511 2.535159 3.104357 35 H 4.894165 2.767986 2.165905 1.093312 2.160812 36 H 8.138271 5.720029 5.871749 4.950027 5.679502 37 H 8.608140 6.503350 6.806552 6.303175 7.046140 38 H 10.094326 8.299888 8.557981 8.275948 8.865304 39 H 8.629166 7.271602 6.968794 7.084550 7.205242 40 H 6.840860 5.127867 4.648342 4.614639 4.772313 41 H 3.862387 3.811517 2.736678 3.877046 3.824734 42 H 5.346665 6.093769 5.429759 6.175059 6.117195 43 H 4.899816 5.042317 4.687669 5.084944 5.405494 44 H 2.747939 1.091580 2.187543 2.818092 4.240468 45 H 3.314353 1.091654 2.179216 2.761386 4.184372 46 H 5.982358 4.193080 2.765703 2.163124 1.091755 47 H 6.787211 4.713365 3.502533 2.171119 1.092226 48 H 5.787522 4.240469 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763763 10.335503 6.785591 27 C 4.890112 7.258675 6.596396 10.621767 7.433170 28 C 6.140459 8.542988 7.946292 11.971167 8.814870 29 C 6.575292 8.973359 8.565770 12.989017 9.583415 30 C 5.852854 8.173779 7.947288 12.763688 9.096322 31 C 4.503861 6.807996 6.584599 11.500515 7.753973 32 H 6.773943 7.998793 7.095061 8.946392 7.191432 33 H 5.693391 7.603802 7.196351 11.290248 8.066540 34 H 2.520429 4.276872 3.260447 7.141403 3.854665 35 H 2.120298 4.255843 4.327322 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773058 4.023581 2.683425 4.600161 2.149240 41 H 4.929685 7.190508 6.351821 9.893566 7.003709 42 H 7.640947 10.040320 9.644300 14.015373 10.657398 43 H 6.484591 8.710032 8.627455 13.633678 9.850300 44 H 3.350860 5.077161 4.945571 9.820732 6.065277 45 H 2.564656 3.917626 3.498760 8.054222 4.423646 46 H 2.756094 4.794456 4.178838 8.560491 5.074238 47 H 2.696591 4.495729 4.397928 9.428051 5.583086 48 H 3.437421 5.712133 5.401736 10.235161 6.524640 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093790 9.061959 7.971364 6.754730 27 C 8.751025 9.672305 9.444913 8.241363 7.146398 28 C 10.132825 11.058621 10.814644 9.593378 8.518177 29 C 10.859758 11.884551 11.769892 10.607421 9.452313 30 C 10.304334 11.425940 11.472130 10.405695 9.165780 31 C 8.940048 10.082330 10.183054 9.164754 7.896091 32 H 7.982266 8.432838 8.146305 7.365731 6.854271 33 H 9.077831 10.047911 10.109710 9.213161 8.150506 34 H 5.174315 6.057491 5.889045 4.773838 3.597136 35 H 6.796320 8.068480 8.396098 7.547152 6.170820 36 H 2.925987 4.245393 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149834 8.788598 7.530009 6.536113 42 H 11.939418 12.954796 12.814472 11.632906 10.497717 43 H 11.007516 12.181129 12.313529 11.296711 10.024919 44 H 7.008708 8.169687 8.492706 7.736805 6.502462 45 H 5.356005 6.449648 6.740566 6.029469 4.845844 46 H 6.431653 7.417005 7.286531 6.129597 4.898078 47 H 6.784140 7.936640 8.077182 7.109215 5.797268 48 H 7.829243 8.930221 8.921012 7.809518 6.527320 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554565 5.485346 6.280399 7.059709 7.113818 33 H 3.026861 3.487261 3.855174 3.856281 3.435115 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739972 4.020300 4.968257 5.018363 4.062291 36 H 7.287994 8.332390 9.610021 10.006613 9.160414 37 H 8.325717 9.172172 10.535252 11.145498 10.466505 38 H 10.066371 10.689634 12.075830 12.870026 12.364830 39 H 8.212247 8.300852 9.605828 10.714753 10.652795 40 H 5.947424 6.223839 7.576542 8.563054 8.369565 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975054 4.899990 4.950432 4.019813 45 H 3.456556 4.470874 5.687098 6.109394 5.412455 46 H 3.350323 3.701517 4.811672 5.527903 5.299255 47 H 4.010481 4.736434 5.665496 5.999400 5.443904 48 H 2.669619 3.181069 3.946567 4.291779 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409419 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886840 4.869219 0.000000 35 H 2.792343 7.124761 4.744680 3.536190 0.000000 36 H 7.799156 8.818169 8.532619 5.316174 5.198979 37 H 9.084521 8.445256 9.245024 5.701578 6.801167 38 H 11.008118 9.197394 10.888872 7.080187 8.937886 39 H 9.483499 7.405265 9.496128 5.052343 8.091735 40 H 7.155470 6.468727 7.561444 2.809094 5.629087 41 H 3.371487 5.128961 4.060064 3.180576 4.515076 42 H 3.388359 7.822368 4.617678 6.935595 6.025903 43 H 2.133850 7.911405 3.967275 6.558013 4.529557 44 H 2.788523 5.163078 2.713095 3.618787 2.592111 45 H 4.095020 4.590949 3.806561 2.511063 3.091573 46 H 4.293506 7.293231 6.157286 2.655537 3.062373 47 H 4.447100 8.529562 6.765446 3.931334 2.517696 48 H 3.119439 7.773454 5.643882 3.749569 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877223 10.190180 7.484672 5.566166 42 H 11.068924 12.228631 13.944418 11.701682 9.589296 43 H 9.644345 11.083475 13.086466 11.598463 9.273427 44 H 5.964882 7.004258 8.971408 8.267040 6.075232 45 H 4.825007 5.460600 7.270248 6.604275 4.538339 46 H 5.807135 6.867420 8.445328 6.357588 4.010977 47 H 5.388792 6.974134 8.871871 7.525328 5.128709 48 H 6.710647 8.108239 9.922747 8.076008 5.683258 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947202 4.492616 0.000000 45 H 4.550990 7.164389 6.059833 1.779224 0.000000 46 H 3.530335 6.492391 6.135796 4.755700 4.369867 47 H 4.901909 6.921628 6.028562 4.926379 4.844845 48 H 3.519749 5.195811 4.634679 4.446657 4.748145 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925109695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000008 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2052 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2197 1115. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 2 cycles NFock= 2 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 0.000000146 -0.000004202 -0.000002118 2 9 -0.000001228 -0.000001825 -0.000000510 3 9 0.000001955 0.000004331 0.000001494 4 8 0.000000685 0.000001244 0.000000401 5 7 -0.000002976 0.000001041 0.000001555 6 7 -0.000002903 0.000001830 0.000001653 7 7 -0.000003955 0.000003277 0.000003065 8 7 0.000000722 -0.000001192 -0.000001018 9 7 0.000001168 0.000001556 0.000000371 10 6 -0.000003707 0.000003270 0.000002631 11 6 -0.000003548 0.000001709 0.000001981 12 6 -0.000001936 -0.000000367 0.000000462 13 6 -0.000000010 0.000000160 -0.000000006 14 6 0.000000951 -0.000001516 -0.000000955 15 6 0.000002830 -0.000001160 -0.000001458 16 6 0.000000440 -0.000002323 -0.000001286 17 6 -0.000000114 -0.000003963 -0.000001912 18 6 0.000000455 -0.000002226 -0.000001160 19 6 0.000001047 0.000000903 0.000000058 20 6 0.000000606 -0.000001439 -0.000000870 21 6 -0.000000150 -0.000002249 -0.000000995 22 6 0.000000065 -0.000001483 -0.000000762 23 6 0.000000916 0.000000085 -0.000000167 24 6 0.000001571 0.000000917 -0.000000020 25 6 0.000001529 0.000000107 -0.000000412 26 6 0.000000341 0.000000642 0.000000223 27 6 0.000000932 0.000002245 0.000000817 28 6 0.000001167 0.000002780 0.000001087 29 6 0.000000649 0.000001851 0.000000676 30 6 -0.000000226 0.000000321 0.000000194 31 6 -0.000000232 -0.000000361 0.000000054 32 1 -0.000004062 0.000004152 0.000003291 33 1 -0.000003520 0.000001373 0.000001704 34 1 0.000000732 0.000000856 0.000000163 35 1 0.000000321 -0.000002474 -0.000001323 36 1 -0.000000268 -0.000004884 -0.000002302 37 1 -0.000000901 -0.000003421 -0.000001412 38 1 -0.000000579 -0.000002070 -0.000000858 39 1 0.000002325 0.000002125 0.000000316 40 1 0.000002026 0.000000749 -0.000000276 41 1 0.000001472 0.000003031 0.000001001 42 1 0.000000737 0.000002369 0.000000928 43 1 -0.000000744 -0.000000482 -0.000000031 44 1 -0.000002555 -0.000001281 0.000000206 45 1 -0.000002172 -0.000000803 0.000000240 46 1 0.000003405 -0.000000188 -0.000001179 47 1 0.000003488 -0.000002243 -0.000002202 48 1 0.000003104 -0.000000776 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004884 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000066 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 17 106 DE= 3.23D-11 DEPred=-4.22D-12 R=-7.65D+00 Trust test=-7.65D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00131 0.00290 0.00392 0.00424 0.00703 Eigenvalues --- 0.01001 0.01054 0.01282 0.01371 0.01646 Eigenvalues --- 0.01701 0.01822 0.01937 0.02100 0.02109 Eigenvalues --- 0.02153 0.02162 0.02192 0.02201 0.02203 Eigenvalues --- 0.02210 0.02220 0.02227 0.02232 0.02241 Eigenvalues --- 0.02257 0.02267 0.02277 0.02290 0.02461 Eigenvalues --- 0.02487 0.02788 0.03158 0.03582 0.04590 Eigenvalues --- 0.04983 0.05100 0.05420 0.05574 0.05674 Eigenvalues --- 0.05810 0.05958 0.06537 0.06939 0.07173 Eigenvalues --- 0.08126 0.08262 0.08590 0.09575 0.12622 Eigenvalues --- 0.15220 0.15484 0.15912 0.15963 0.15991 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16026 0.16045 0.16154 0.16902 0.17400 Eigenvalues --- 0.18952 0.19731 0.21922 0.22005 0.22074 Eigenvalues --- 0.22775 0.22996 0.23464 0.23765 0.24202 Eigenvalues --- 0.24645 0.24869 0.24940 0.24969 0.25017 Eigenvalues --- 0.25296 0.25732 0.25983 0.27067 0.28301 Eigenvalues --- 0.29215 0.29384 0.29924 0.30885 0.32544 Eigenvalues --- 0.33027 0.33368 0.33995 0.34539 0.34583 Eigenvalues --- 0.34687 0.34785 0.34985 0.35390 0.35489 Eigenvalues --- 0.35527 0.35550 0.35571 0.35592 0.35729 Eigenvalues --- 0.35782 0.35890 0.36180 0.36361 0.37567 Eigenvalues --- 0.38399 0.39516 0.40579 0.42541 0.42823 Eigenvalues --- 0.43357 0.43682 0.45808 0.46006 0.46656 Eigenvalues --- 0.46936 0.47162 0.47575 0.47701 0.48033 Eigenvalues --- 0.48125 0.49480 0.50331 0.50961 0.52587 Eigenvalues --- 0.53180 0.54129 0.54767 0.57721 0.59997 Eigenvalues --- 0.64714 0.68037 1.29765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-9.94566034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30608251D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 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2.09316 A59 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 -0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 -0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 0.00000 0.00000 -0.00000 -0.00000 3.12152 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18403 -0.00000 0.00000 -0.00001 -0.00001 1.18402 D6 -0.93945 -0.00000 0.00000 -0.00001 -0.00001 -0.93947 D7 -3.03588 0.00000 0.00000 -0.00001 -0.00001 -3.03589 D8 0.00764 0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -3.07450 -0.00000 0.00000 -0.00001 -0.00001 -3.07451 D13 0.07309 0.00000 0.00000 -0.00000 -0.00000 0.07309 D14 -1.58501 0.00000 0.00000 0.00002 0.00002 -1.58498 D15 2.56039 0.00000 0.00000 0.00003 0.00003 2.56041 D16 0.50610 0.00000 0.00000 0.00003 0.00003 0.50613 D17 1.47263 0.00000 0.00000 0.00003 0.00003 1.47266 D18 -0.66516 0.00000 0.00000 0.00003 0.00003 -0.66513 D19 -2.71944 0.00000 0.00000 0.00003 0.00003 -2.71941 D20 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00355 D21 3.13140 -0.00000 0.00000 0.00000 0.00000 3.13140 D22 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D23 -3.13675 -0.00000 0.00000 -0.00000 -0.00000 -3.13675 D24 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D25 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D26 -0.00597 -0.00000 0.00000 0.00000 0.00000 -0.00597 D27 -3.12797 -0.00000 0.00000 0.00000 0.00000 -3.12797 D28 0.01204 0.00000 0.00000 0.00000 0.00000 0.01204 D29 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D30 0.92730 0.00000 0.00000 0.00002 0.00002 0.92732 D31 3.05654 0.00000 0.00000 0.00002 0.00002 3.05655 D32 -1.11112 0.00000 0.00000 0.00002 0.00002 -1.11110 D33 3.05128 0.00000 0.00000 0.00001 0.00001 3.05130 D34 -1.10267 0.00000 0.00000 0.00002 0.00002 -1.10265 D35 1.01287 0.00000 0.00000 0.00001 0.00001 1.01288 D36 -1.12672 0.00000 0.00000 0.00001 0.00001 -1.12670 D37 1.00252 0.00000 0.00000 0.00001 0.00001 1.00253 D38 3.11805 0.00000 0.00000 0.00001 0.00001 3.11806 D39 -0.99908 0.00000 0.00000 0.00000 0.00000 -0.99907 D40 1.12395 0.00000 0.00000 0.00000 0.00000 1.12396 D41 -3.09484 0.00000 0.00000 0.00000 0.00000 -3.09484 D42 -3.11886 0.00000 0.00000 0.00000 0.00000 -3.11885 D43 -0.99583 0.00000 0.00000 0.00000 0.00000 -0.99582 D44 1.06856 0.00000 0.00000 0.00000 0.00000 1.06856 D45 1.06098 -0.00000 0.00000 0.00000 0.00000 1.06098 D46 -3.09918 0.00000 0.00000 0.00000 0.00000 -3.09917 D47 -1.03479 0.00000 0.00000 0.00000 0.00000 -1.03479 D48 -0.02885 0.00000 0.00000 -0.00000 -0.00000 -0.02885 D49 -3.13453 0.00000 0.00000 -0.00000 -0.00000 -3.13453 D50 2.04105 0.00000 0.00000 -0.00000 -0.00000 2.04105 D51 -1.06463 0.00000 0.00000 -0.00000 -0.00000 -1.06463 D52 -2.12896 0.00000 0.00000 -0.00000 -0.00000 -2.12896 D53 1.04855 0.00000 0.00000 -0.00000 -0.00000 1.04855 D54 1.01112 0.00000 0.00000 -0.00000 -0.00000 1.01112 D55 3.10624 0.00000 0.00000 0.00000 0.00000 3.10624 D56 -1.08155 0.00000 0.00000 -0.00000 -0.00000 -1.08155 D57 -1.12194 -0.00000 0.00000 -0.00000 -0.00000 -1.12194 D58 0.97318 -0.00000 0.00000 -0.00000 -0.00000 0.97318 D59 3.06857 -0.00000 0.00000 -0.00000 -0.00000 3.06857 D60 3.09275 0.00000 0.00000 0.00000 0.00000 3.09275 D61 -1.09532 0.00000 0.00000 0.00000 0.00000 -1.09532 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.35202 0.00000 0.00000 0.00002 0.00002 2.35204 D64 -0.81075 0.00000 0.00000 0.00002 0.00002 -0.81073 D65 -1.79305 0.00000 0.00000 0.00002 0.00002 -1.79303 D66 1.32736 0.00000 0.00000 0.00002 0.00002 1.32738 D67 0.28885 0.00000 0.00000 0.00002 0.00002 0.28887 D68 -2.87392 0.00000 0.00000 0.00002 0.00002 -2.87391 D69 -0.01245 -0.00000 0.00000 -0.00000 -0.00000 -0.01245 D70 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D71 3.10279 -0.00000 0.00000 -0.00000 -0.00000 3.10279 D72 -0.02355 -0.00000 0.00000 -0.00000 -0.00000 -0.02355 D73 2.85488 -0.00000 0.00000 -0.00002 -0.00002 2.85486 D74 -0.28883 -0.00000 0.00000 -0.00002 -0.00002 -0.28885 D75 -0.30268 -0.00000 0.00000 -0.00002 -0.00002 -0.30270 D76 2.83680 0.00000 0.00000 -0.00002 -0.00002 2.83678 D77 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D78 -0.03484 0.00000 0.00000 -0.00000 -0.00000 -0.03484 D79 -0.01257 0.00000 0.00000 -0.00000 -0.00000 -0.01257 D80 3.10886 -0.00000 0.00000 -0.00000 -0.00000 3.10886 D81 -3.13032 -0.00000 0.00000 -0.00000 -0.00000 -3.13032 D82 0.00431 -0.00000 0.00000 -0.00000 -0.00000 0.00431 D83 0.00919 -0.00000 0.00000 0.00000 0.00000 0.00919 D84 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D85 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11464 0.00000 0.00000 0.00000 0.00000 -3.11463 D88 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D89 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D90 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00822 -0.00000 0.00000 0.00000 0.00000 0.00822 D92 -3.12978 0.00000 0.00000 0.00000 0.00000 -3.12978 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D96 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000025 0.000004 NO Predicted change in Energy=-2.893791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963174 7.935140 6.652495 2 9 0 -2.032114 10.792588 2.892849 3 9 0 2.331523 9.568313 -0.072469 4 8 0 1.107683 8.410869 4.417641 5 7 0 1.139610 11.153848 5.063906 6 7 0 2.169621 10.877890 5.888343 7 7 0 2.735985 12.511855 4.433111 8 7 0 -0.479090 7.355689 6.488459 9 7 0 3.707055 4.240205 12.055755 10 6 0 3.099852 11.716709 5.474144 11 6 0 1.497550 12.123472 4.200616 12 6 0 -0.086606 10.387371 5.130833 13 6 0 -0.046793 9.169952 4.171860 14 6 0 -1.327762 8.298843 4.358222 15 6 0 -1.293967 7.069437 3.440505 16 6 0 -1.458097 7.853041 5.791277 17 6 0 -2.195140 7.250771 8.028166 18 6 0 -0.874522 7.014093 7.766934 19 6 0 2.935992 4.712676 11.333170 20 6 0 0.108772 6.431313 8.698233 21 6 0 -0.140785 6.387436 10.075638 22 6 0 0.780810 5.822384 10.942787 23 6 0 1.975719 5.298467 10.436287 24 6 0 2.241154 5.346131 9.063901 25 6 0 1.310403 5.910246 8.204084 26 6 0 0.049447 9.668488 2.734895 27 6 0 1.164451 9.370396 1.952907 28 6 0 1.249237 9.868031 0.661423 29 6 0 0.262428 10.663498 0.101323 30 6 0 -0.854613 10.967676 0.872870 31 6 0 -0.938846 10.468378 2.161521 32 1 0 4.072636 11.761341 5.942191 33 1 0 0.829870 12.506561 3.440824 34 1 0 1.008741 8.009102 5.298362 35 1 0 -2.196729 8.914572 4.111029 36 1 0 -2.751941 7.043108 8.929612 37 1 0 -1.053432 6.814263 10.477920 38 1 0 0.587605 5.791391 12.009060 39 1 0 3.170266 4.940192 8.680045 40 1 0 1.505436 5.945591 7.138541 41 1 0 1.961425 8.760569 2.358336 42 1 0 0.373060 11.032163 -0.911267 43 1 0 -1.659539 11.585423 0.492351 44 1 0 -0.930261 11.037336 4.891377 45 1 0 -0.179693 10.045030 6.163230 46 1 0 -0.401049 6.477159 3.649862 47 1 0 -2.177327 6.448400 3.604660 48 1 0 -1.274212 7.375601 2.392144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813192 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668272 4.225624 4.795681 0.000000 5 N 5.451287 3.860548 5.506081 2.818264 0.000000 6 N 5.965676 5.160895 6.105119 3.062167 1.347877 7 N 7.638875 5.297457 5.397062 4.412447 2.188721 8 N 2.556042 5.210813 7.472686 2.814168 4.367557 9 N 9.345572 12.642414 13.318207 9.082508 10.162489 10 C 7.242172 5.818432 5.997571 4.001688 2.080301 11 C 6.591805 3.992497 5.048129 3.739320 1.346686 12 C 4.074744 2.992954 5.795909 2.416925 1.447609 13 C 4.022883 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976944 5.884976 2.438744 3.838876 15 C 3.721904 3.834924 5.632899 2.919274 5.023957 16 C 1.735999 4.167892 7.189361 2.963322 4.262919 17 C 1.717763 6.240395 9.564620 5.028951 5.928018 18 C 2.540231 6.274851 8.846413 4.134959 5.338601 19 C 8.191042 11.527638 12.410931 8.052570 9.166208 20 C 3.985398 7.570112 9.576356 4.820781 6.047586 21 C 4.698849 8.635678 10.918533 6.137253 7.033886 22 C 6.073530 9.870004 11.737656 7.027420 7.944463 23 C 6.757352 10.156355 11.348662 6.831152 7.990435 24 C 6.293083 9.273975 10.065200 5.680239 7.137433 25 C 4.977056 7.951031 9.106342 4.542176 6.114348 26 C 5.237172 2.370959 3.619282 2.352255 2.969688 27 C 6.417427 3.622727 2.345928 2.645530 3.586033 28 C 7.574525 4.074474 1.341556 4.031443 4.587723 29 C 7.795274 3.615827 2.347507 4.941598 5.063311 30 C 6.859035 2.344670 3.606016 4.790957 4.645037 31 C 5.539318 1.354691 4.061545 3.675827 3.635064 32 H 8.040334 6.892383 6.634530 4.726612 3.121390 33 H 6.752770 3.380671 4.819906 4.219721 2.135455 34 H 4.197053 4.772954 5.746888 0.973076 3.156189 35 H 2.829448 2.244550 6.199525 3.356616 4.129587 36 H 2.454711 7.142777 10.642168 6.093057 6.854636 37 H 4.420109 8.620800 11.417243 6.629219 7.276880 38 H 6.774695 10.722883 12.777705 8.047471 8.791804 39 H 7.120377 9.736885 9.936272 5.870940 7.470579 40 H 4.915590 7.350751 8.112041 3.693115 5.618174 41 H 6.585804 4.512556 2.588095 2.256525 3.704494 42 H 8.827939 4.507057 2.584959 5.983988 6.025371 43 H 7.278146 2.555346 4.507364 5.757014 5.377789 44 H 4.105836 2.295233 6.118581 3.357970 2.080314 45 H 3.526866 3.832193 6.739244 2.715677 2.044150 46 H 4.207850 4.675081 5.556792 2.570018 5.122946 47 H 3.480984 4.404513 6.601884 3.911971 5.939084 48 H 4.616954 3.535664 4.887089 3.293606 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447663 6.414609 0.000000 9 N 9.190187 11.290167 7.630519 0.000000 10 C 1.319282 1.359562 5.732028 9.979198 0.000000 11 C 2.202630 1.318567 5.645626 11.345970 2.086792 12 C 2.430018 3.601009 3.344890 10.006701 3.469656 13 C 3.282660 4.356653 2.974065 10.027441 4.252445 14 C 4.606999 5.853983 2.479455 10.053553 5.703582 15 C 5.700234 6.844392 3.167963 10.355545 6.711070 16 C 4.724349 6.414008 1.300721 8.886791 5.983594 17 C 6.065144 8.057259 2.307928 7.753765 7.382720 18 C 5.265438 7.373977 1.381142 6.861434 6.570169 19 C 8.260952 10.415278 6.489956 1.157538 9.132990 20 C 5.649303 7.878230 2.466405 5.387165 6.875806 21 C 6.560151 8.810359 3.730927 4.830873 7.750910 22 C 7.282468 9.536646 4.876414 3.507834 8.368218 23 C 7.200788 9.415365 5.083659 2.596174 8.190260 24 C 6.378844 8.546150 4.250995 3.510431 7.362607 25 C 5.547828 7.735229 2.869661 4.834082 6.661059 26 C 3.987734 4.264524 4.440454 11.389591 4.582976 27 C 4.332500 4.299988 5.227954 11.612546 4.652964 28 C 5.402556 4.840026 6.576726 12.943883 5.477652 29 C 6.096962 5.319708 7.230972 14.001163 6.166639 30 C 5.857390 5.286984 6.687474 13.824782 6.113147 31 C 4.870264 4.779153 5.350010 12.580557 5.370557 32 H 2.098774 2.151100 6.358175 9.699320 1.080449 33 H 3.230766 2.148938 6.126413 12.281200 3.148186 34 H 3.150502 4.899675 2.014179 8.194378 4.260280 35 H 5.106709 6.113579 3.321532 10.946371 6.145227 36 H 6.940939 8.957848 3.350043 7.703743 8.247804 37 H 6.925703 9.130277 4.066794 5.637159 8.143802 38 H 8.114088 10.352545 5.836258 3.484153 9.172017 39 H 6.637104 8.692245 4.894433 3.489060 7.496928 40 H 5.131443 7.207595 2.519786 5.651058 6.214352 41 H 4.121570 4.356235 4.998772 10.840703 4.443314 42 H 7.034637 6.027875 8.306538 15.012990 6.976924 43 H 6.654307 5.975659 7.432189 14.712745 6.891103 44 H 3.260158 3.978138 4.038409 10.910270 4.128314 45 H 2.507687 4.192817 2.725430 9.139182 3.744964 46 H 5.566468 6.846314 2.972463 9.619745 6.560274 47 H 6.612983 7.848086 3.467489 10.532003 7.687565 48 H 6.029048 6.828494 4.172818 11.314994 6.890310 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333032 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823539 3.914539 2.549997 1.534531 0.000000 16 C 5.431633 2.956350 2.519632 1.506445 2.483366 17 C 7.213135 4.762217 4.813496 3.913986 4.678849 18 C 6.667167 4.353028 4.272871 3.670876 4.347067 19 C 10.385680 8.933490 8.946993 8.926931 9.259646 20 C 7.386335 5.330564 5.292674 4.938319 5.478922 21 C 8.372701 6.360307 6.527313 6.144203 6.769043 22 C 9.256042 7.441124 7.598460 7.344074 7.883152 23 C 9.257048 7.635311 7.636884 7.540432 7.922635 24 C 8.374775 6.804528 6.617279 6.602961 6.862176 25 C 7.393711 5.607241 5.359710 5.239844 5.551410 26 C 3.205041 2.505159 1.524030 2.531367 3.009603 27 C 3.569675 3.563509 2.535950 3.625588 3.681193 28 C 4.204112 4.693593 3.806597 4.771750 4.692901 29 C 4.523411 5.049162 4.346903 5.122644 5.146822 30 C 4.235850 4.365413 3.842879 4.415225 4.688502 31 C 3.582355 3.090257 2.554043 3.111854 3.648933 32 H 3.129743 4.454816 5.178713 6.607734 7.554656 33 H 1.081590 2.861298 3.526459 4.816834 5.837209 34 H 4.286260 2.623741 1.931511 2.535165 3.104363 35 H 4.894156 2.767988 2.165905 1.093312 2.160811 36 H 8.138284 5.720037 5.871754 4.950027 5.679496 37 H 8.608122 6.503322 6.806540 6.303169 7.046147 38 H 10.094308 8.299856 8.557970 8.275946 8.865318 39 H 8.629182 7.271580 6.968793 7.084557 7.205265 40 H 6.840883 5.127855 4.648345 4.614648 4.772333 41 H 3.862420 3.811516 2.736678 3.877046 3.824735 42 H 5.346660 6.093769 5.429759 6.175058 6.117197 43 H 4.899789 5.042317 4.687669 5.084943 5.405496 44 H 2.747928 1.091580 2.187543 2.818085 4.240463 45 H 3.314351 1.091653 2.179216 2.761393 4.184375 46 H 5.982379 4.193079 2.765703 2.163124 1.091755 47 H 6.787218 4.713366 3.502533 2.171119 1.092226 48 H 5.787531 4.240470 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610105 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026196 2.502235 3.721930 1.400517 22 C 5.972798 4.403587 3.774432 2.455333 2.420837 23 C 6.316095 5.196788 4.265289 1.438636 2.790997 24 C 5.538874 4.937723 3.764527 2.456348 2.420410 25 C 4.154597 3.757230 2.486659 3.723962 1.399860 26 C 3.861348 6.237166 5.763762 10.335500 6.785589 27 C 4.890113 7.258679 6.596399 10.621772 7.433174 28 C 6.140461 8.542990 7.946296 11.971175 8.814874 29 C 6.575291 8.973359 8.565769 12.989019 9.583415 30 C 5.852852 8.173778 7.947285 12.763682 9.096318 31 C 4.503859 6.807995 6.584595 11.500506 7.753967 32 H 6.773964 7.998846 7.095099 8.946413 7.191466 33 H 5.693389 7.603797 7.196346 11.290240 8.066534 34 H 2.520438 4.276885 3.260456 7.141402 3.854670 35 H 2.120298 4.255843 4.327320 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600044 2.934537 37 H 4.817409 2.737761 2.724222 4.589512 2.159782 38 H 6.862661 5.071586 4.650640 2.671212 3.405930 39 H 6.184772 5.878036 4.636286 2.673148 3.405366 40 H 3.773063 4.023578 2.683426 4.600161 2.149240 41 H 4.929689 7.190514 6.351828 9.893577 7.003717 42 H 7.640946 10.040320 9.644300 14.015376 10.657399 43 H 6.484588 8.710028 8.627449 13.633669 9.850293 44 H 3.350846 5.077148 4.945545 9.820689 6.065244 45 H 2.564661 3.917639 3.498748 8.054177 4.423619 46 H 2.756095 4.794453 4.178846 8.560517 5.074255 47 H 2.696591 4.495722 4.397936 9.428077 5.583102 48 H 3.437422 5.712130 5.401741 10.235181 6.524651 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042884 9.093784 9.061956 7.971366 6.754733 27 C 8.751025 9.672306 9.444919 8.241374 7.146408 28 C 10.132825 11.058623 10.814650 9.593390 8.518189 29 C 10.859753 11.884546 11.769894 10.607429 9.452322 30 C 10.304323 11.425929 11.472125 10.405697 9.165783 31 C 8.940036 10.082317 10.183046 9.164752 7.896091 32 H 7.982302 8.432870 8.146330 7.365754 6.854298 33 H 9.077809 10.047890 10.109703 9.213169 8.150517 34 H 5.174318 6.057493 5.889046 4.773839 3.597139 35 H 6.796314 8.068475 8.396096 7.547154 6.170822 36 H 2.925990 4.245394 5.259716 5.275297 4.279299 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407018 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343129 9.149841 8.788609 7.530023 6.536126 42 H 11.939413 12.954793 12.814475 11.632915 10.497727 43 H 11.007501 12.181114 12.313521 11.296710 10.024920 44 H 7.008666 8.169642 8.492665 7.736772 6.502434 45 H 5.355972 6.449610 6.740525 6.029432 4.845813 46 H 6.431670 7.417026 7.286556 6.129623 4.898101 47 H 6.784156 7.936661 8.077207 7.109240 5.797290 48 H 7.829253 8.930235 8.921030 7.809539 6.527338 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381794 2.720004 2.392811 1.384562 32 H 5.554533 5.485303 6.280344 7.059652 7.113769 33 H 3.026889 3.487316 3.855227 3.856312 3.435118 34 H 3.200808 3.615168 5.001466 5.883198 5.640056 35 H 2.739971 4.020298 4.968255 5.018360 4.062288 36 H 7.287998 8.332395 9.610024 10.006614 9.160413 37 H 8.325706 9.172168 10.535246 11.145486 10.466487 38 H 10.066362 10.689633 12.075828 12.870018 12.364815 39 H 8.212253 8.300866 9.605845 10.714766 10.652802 40 H 5.947433 6.223854 7.576558 8.563069 8.369576 41 H 2.149832 1.082326 2.147836 3.406146 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735688 3.975061 4.900000 4.950442 4.019822 45 H 3.456555 4.470870 5.687096 6.109394 5.412458 46 H 3.350327 3.701522 4.811677 5.527908 5.299260 47 H 4.010483 4.736436 5.665498 5.999402 5.443905 48 H 2.669622 3.181071 3.946569 4.291782 3.922660 31 32 33 34 35 31 C 0.000000 32 H 6.409382 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436318 4.886847 4.869249 0.000000 35 H 2.792340 7.124759 4.744667 3.536195 0.000000 36 H 7.799157 8.818234 8.532613 5.316187 5.198979 37 H 9.084503 8.445294 9.244989 5.701580 6.801157 38 H 11.008102 9.197426 10.888842 7.080188 8.937879 39 H 9.483502 7.405281 9.496148 5.052344 8.091740 40 H 7.155477 6.468750 7.561470 2.809100 5.629095 41 H 3.371487 5.128924 4.060130 3.180577 4.515075 42 H 3.388359 7.822305 4.617707 6.935595 6.025900 43 H 2.133850 7.911355 3.967260 6.558014 4.529553 44 H 2.788530 5.163078 2.713078 3.618780 2.592105 45 H 4.095024 4.590956 3.806553 2.511051 3.091586 46 H 4.293510 7.293231 6.157317 2.655543 3.062373 47 H 4.447101 8.529563 6.765456 3.931342 2.517696 48 H 3.119444 7.773438 5.643903 3.749574 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309667 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289442 4.958238 4.298491 0.000000 40 H 4.747392 4.295794 4.958644 2.481677 0.000000 41 H 8.267234 8.877225 10.190186 7.484690 5.566183 42 H 11.068924 12.228620 13.944410 11.701698 9.589312 43 H 9.644343 11.083453 13.086446 11.598468 9.273436 44 H 5.964873 7.004212 8.971358 8.267012 6.075214 45 H 4.825025 5.460570 7.270208 6.604237 4.538314 46 H 5.807129 6.867432 8.445348 6.357617 4.011001 47 H 5.388782 6.974146 8.871892 7.525356 5.128731 48 H 6.710642 8.108244 9.922760 8.076033 5.683278 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467864 5.947214 4.492625 0.000000 45 H 4.550983 7.164390 6.059838 1.779223 0.000000 46 H 3.530338 6.492396 6.135801 4.755695 4.369866 47 H 4.901910 6.921629 6.028564 4.926372 4.844851 48 H 3.519749 5.195814 4.634684 4.446658 4.748149 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925635911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000035 -0.000007 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3524. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2612 501. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000085 -0.000004414 -0.000002118 2 9 -0.000001110 -0.000001779 -0.000000545 3 9 0.000001915 0.000004364 0.000001533 4 8 0.000000788 0.000001219 0.000000394 5 7 -0.000003061 0.000001290 0.000001253 6 7 -0.000002762 0.000002195 0.000001882 7 7 -0.000004197 0.000002734 0.000002724 8 7 0.000000699 -0.000001556 -0.000000813 9 7 0.000001041 0.000001603 0.000000185 10 6 -0.000003429 0.000003269 0.000003083 11 6 -0.000003624 0.000001852 0.000002088 12 6 -0.000001894 -0.000000603 0.000000276 13 6 -0.000000165 0.000000246 0.000000071 14 6 0.000001113 -0.000001686 -0.000001027 15 6 0.000002940 -0.000001069 -0.000001333 16 6 0.000000536 -0.000002090 -0.000001190 17 6 0.000000099 -0.000003723 -0.000001819 18 6 0.000000430 -0.000002297 -0.000001305 19 6 0.000001364 0.000000741 0.000000468 20 6 0.000000612 -0.000001444 -0.000000896 21 6 -0.000000089 -0.000002283 -0.000001236 22 6 0.000000019 -0.000001463 -0.000000908 23 6 0.000000830 0.000000127 -0.000000368 24 6 0.000001497 0.000000986 0.000000022 25 6 0.000001338 0.000000206 -0.000000281 26 6 0.000000113 0.000000547 0.000000251 27 6 0.000001234 0.000002124 0.000000708 28 6 0.000001083 0.000002812 0.000001021 29 6 0.000000663 0.000001930 0.000000684 30 6 -0.000000164 0.000000194 0.000000311 31 6 -0.000000643 -0.000000169 -0.000000119 32 1 -0.000003943 0.000004219 0.000003349 33 1 -0.000003432 0.000001306 0.000001712 34 1 0.000000577 0.000000907 0.000000189 35 1 0.000000267 -0.000002379 -0.000001375 36 1 -0.000000268 -0.000004829 -0.000002325 37 1 -0.000000915 -0.000003432 -0.000001402 38 1 -0.000000556 -0.000002107 -0.000000819 39 1 0.000002319 0.000002127 0.000000348 40 1 0.000002031 0.000000758 -0.000000295 41 1 0.000001526 0.000003049 0.000001040 42 1 0.000000724 0.000002332 0.000000982 43 1 -0.000000692 -0.000000551 -0.000000026 44 1 -0.000002705 -0.000001168 0.000000041 45 1 -0.000002114 -0.000000891 0.000000353 46 1 0.000003384 -0.000000167 -0.000001189 47 1 0.000003404 -0.000002294 -0.000002184 48 1 0.000003134 -0.000000745 -0.000001395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004829 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000086 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 17 107 DE= -1.05D-11 DEPred=-2.89D-11 R= 3.61D-01 Trust test= 3.61D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00152 0.00281 0.00296 0.00434 0.00689 Eigenvalues --- 0.01010 0.01069 0.01286 0.01377 0.01645 Eigenvalues --- 0.01715 0.01825 0.01939 0.02100 0.02108 Eigenvalues --- 0.02153 0.02161 0.02192 0.02201 0.02204 Eigenvalues --- 0.02210 0.02221 0.02228 0.02232 0.02240 Eigenvalues --- 0.02261 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02489 0.02784 0.03172 0.03590 0.04579 Eigenvalues --- 0.04964 0.05151 0.05434 0.05572 0.05679 Eigenvalues --- 0.05831 0.05962 0.06509 0.06916 0.07305 Eigenvalues --- 0.08123 0.08230 0.08590 0.09532 0.12777 Eigenvalues --- 0.15223 0.15444 0.15922 0.15964 0.15991 Eigenvalues --- 0.16001 0.16002 0.16006 0.16006 0.16010 Eigenvalues --- 0.16028 0.16049 0.16154 0.16917 0.17618 Eigenvalues --- 0.18926 0.19966 0.21889 0.22010 0.22071 Eigenvalues --- 0.22858 0.23000 0.23441 0.23756 0.24327 Eigenvalues --- 0.24653 0.24881 0.24957 0.24985 0.25027 Eigenvalues --- 0.25295 0.25788 0.26015 0.27015 0.28112 Eigenvalues --- 0.29237 0.29353 0.29842 0.30812 0.32419 Eigenvalues --- 0.33226 0.33544 0.34127 0.34568 0.34594 Eigenvalues --- 0.34725 0.34757 0.35005 0.35392 0.35491 Eigenvalues --- 0.35529 0.35545 0.35574 0.35605 0.35717 Eigenvalues --- 0.35785 0.35894 0.36198 0.36384 0.37630 Eigenvalues --- 0.38528 0.39662 0.40555 0.42522 0.42780 Eigenvalues --- 0.43312 0.43682 0.45803 0.45965 0.46681 Eigenvalues --- 0.46961 0.47136 0.47577 0.47788 0.48046 Eigenvalues --- 0.48175 0.49519 0.50237 0.51067 0.52956 Eigenvalues --- 0.53118 0.54047 0.54844 0.57467 0.60233 Eigenvalues --- 0.64705 0.68567 1.29928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.51248626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52197819D-03 Quartic linear search produced a step of -0.38385. Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 -0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 -0.00000 0.00000 0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 0.00000 0.00000 -0.00000 0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 -0.00000 0.00000 0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 -0.00000 0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 -0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 -0.00000 0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 -0.00000 0.00000 2.24531 A45 1.99403 0.00000 -0.00000 0.00000 0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 -0.00000 0.00000 2.20443 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 -0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 -0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09702 A53 2.08040 -0.00000 -0.00000 0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 -0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 -0.00000 -0.00000 0.00000 -0.00000 2.10352 A63 2.10434 0.00000 0.00000 -0.00000 0.00000 2.10434 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 -0.00000 0.00000 0.00000 2.09666 A66 2.10532 0.00000 -0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 -0.00000 -0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 -0.00000 -0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 0.00000 -0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 -0.00000 -0.00000 0.00000 0.00000 2.12465 A78 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 -0.00000 -0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 0.00000 0.00000 -0.00000 0.00000 2.05471 A83 2.14877 -0.00000 -0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12152 -0.00000 0.00000 0.00000 0.00000 3.12152 D3 0.00741 -0.00000 -0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 -0.00000 0.00000 -0.00000 -3.11018 D5 1.18402 0.00000 0.00000 0.00000 0.00000 1.18403 D6 -0.93947 -0.00000 0.00001 0.00000 0.00001 -0.93946 D7 -3.03589 0.00000 0.00001 0.00000 0.00001 -3.03588 D8 0.00764 -0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 -0.00000 -0.00000 -0.00000 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0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 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 0.000010 0.000004 NO Predicted change in Energy=-1.281527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963169 7.935157 6.652502 2 9 0 -2.032118 10.792583 2.892840 3 9 0 2.331528 9.568310 -0.072466 4 8 0 1.107684 8.410879 4.417647 5 7 0 1.139603 11.153857 5.063906 6 7 0 2.169609 10.877905 5.888353 7 7 0 2.735984 12.511857 4.433111 8 7 0 -0.479089 7.355689 6.488460 9 7 0 3.707053 4.240182 12.055744 10 6 0 3.099843 11.716720 5.474155 11 6 0 1.497550 12.123474 4.200611 12 6 0 -0.086613 10.387380 5.130829 13 6 0 -0.046795 9.169957 4.171860 14 6 0 -1.327760 8.298844 4.358224 15 6 0 -1.293960 7.069436 3.440511 16 6 0 -1.458095 7.853046 5.791281 17 6 0 -2.195134 7.250787 8.028173 18 6 0 -0.874520 7.014098 7.766937 19 6 0 2.935991 4.712658 11.333162 20 6 0 0.108774 6.431313 8.698233 21 6 0 -0.140780 6.387435 10.075638 22 6 0 0.780813 5.822378 10.942785 23 6 0 1.975719 5.298455 10.436282 24 6 0 2.241151 5.346120 9.063896 25 6 0 1.310400 5.910241 8.204081 26 6 0 0.049446 9.668487 2.734894 27 6 0 1.164452 9.370396 1.952909 28 6 0 1.249240 9.868027 0.661423 29 6 0 0.262429 10.663488 0.101319 30 6 0 -0.854614 10.967666 0.872863 31 6 0 -0.938849 10.468373 2.161515 32 1 0 4.072624 11.761357 5.942209 33 1 0 0.829877 12.506557 3.440810 34 1 0 1.008739 8.009111 5.298367 35 1 0 -2.196729 8.914570 4.111028 36 1 0 -2.751934 7.043131 8.929622 37 1 0 -1.053425 6.814265 10.477923 38 1 0 0.587611 5.791384 12.009059 39 1 0 3.170260 4.940177 8.680037 40 1 0 1.505431 5.945586 7.138538 41 1 0 1.961429 8.760574 2.358341 42 1 0 0.373062 11.032151 -0.911272 43 1 0 -1.659541 11.585410 0.492339 44 1 0 -0.930267 11.037342 4.891366 45 1 0 -0.179704 10.045042 6.163228 46 1 0 -0.401041 6.477160 3.649873 47 1 0 -2.177319 6.448397 3.604666 48 1 0 -1.274203 7.375596 2.392150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813190 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668269 4.225625 4.795681 0.000000 5 N 5.451276 3.860552 5.506085 2.818262 0.000000 6 N 5.965660 5.160899 6.105131 3.062169 1.347877 7 N 7.638863 5.297465 5.397062 4.412440 2.188721 8 N 2.556041 5.210818 7.472684 2.814168 4.367563 9 N 9.345573 12.642423 13.318201 9.082509 10.162504 10 C 7.242157 5.818439 5.997581 4.001686 2.080302 11 C 6.591797 3.992504 5.048125 3.739313 1.346685 12 C 4.074735 2.992954 5.795909 2.416925 1.447609 13 C 4.022879 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884976 2.438743 3.838876 15 C 3.721911 3.834925 5.632899 2.919273 5.023957 16 C 1.735999 4.167894 7.189360 2.963320 4.262918 17 C 1.717763 6.240395 9.564619 5.028948 5.928010 18 C 2.540230 6.274855 8.846411 4.134958 5.338602 19 C 8.191042 11.527646 12.410926 8.052571 9.166222 20 C 3.985398 7.570118 9.576354 4.820780 6.047592 21 C 4.698849 8.635686 10.918530 6.137251 7.033891 22 C 6.073530 9.870012 11.737652 7.027419 7.944471 23 C 6.757352 10.156363 11.348658 6.831152 7.990447 24 C 6.293082 9.273981 10.065196 5.680240 7.137446 25 C 4.977055 7.951036 9.106339 4.542177 6.114359 26 C 5.237169 2.370959 3.619282 2.352255 2.969692 27 C 6.417425 3.622727 2.345928 2.645530 3.586037 28 C 7.574523 4.074474 1.341556 4.031443 4.587727 29 C 7.795273 3.615827 2.347506 4.941598 5.063316 30 C 6.859034 2.344670 3.606016 4.790957 4.645042 31 C 5.539316 1.354691 4.061545 3.675827 3.635069 32 H 8.040317 6.892390 6.634545 4.726612 3.121391 33 H 6.752767 3.380679 4.819892 4.219711 2.135455 34 H 4.197047 4.772954 5.746888 0.973076 3.156189 35 H 2.829447 2.244551 6.199525 3.356615 4.129588 36 H 2.454710 7.142776 10.642166 6.093053 6.854625 37 H 4.420110 8.620809 11.417241 6.629217 7.276882 38 H 6.774695 10.722892 12.777701 8.047469 8.791812 39 H 7.120376 9.736891 9.936266 5.870942 7.470595 40 H 4.915589 7.350754 8.112037 3.693118 5.618186 41 H 6.585802 4.512556 2.588095 2.256525 3.704495 42 H 8.827938 4.507056 2.584959 5.983988 6.025376 43 H 7.278145 2.555346 4.507364 5.757014 5.377794 44 H 4.105831 2.295231 6.118577 3.357970 2.080315 45 H 3.526852 3.832191 6.739246 2.715678 2.044150 46 H 4.207855 4.675081 5.556792 2.570018 5.122945 47 H 3.480995 4.404513 6.601883 3.911971 5.939084 48 H 4.616960 3.535665 4.887087 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447667 6.414611 0.000000 9 N 9.190202 11.290178 7.630519 0.000000 10 C 1.319282 1.359561 5.732030 9.979210 0.000000 11 C 2.202630 1.318567 5.645630 11.345982 2.086793 12 C 2.430019 3.601009 3.344899 10.006717 3.469656 13 C 3.282663 4.356651 2.974068 10.027446 4.252446 14 C 4.606999 5.853982 2.479454 10.053552 5.703582 15 C 5.700235 6.844389 3.167956 10.355532 6.711070 16 C 4.724345 6.414004 1.300721 8.886790 5.983590 17 C 6.065130 8.057249 2.307928 7.753766 7.382706 18 C 5.265435 7.373974 1.381142 6.861435 6.570164 19 C 8.260966 10.415287 6.489955 1.157538 9.133000 20 C 5.649305 7.878231 2.466404 5.387165 6.875806 21 C 6.560151 8.810359 3.730927 4.830873 7.750907 22 C 7.282472 9.536649 4.876413 3.507834 8.368219 23 C 7.200799 9.415372 5.083659 2.596174 8.190267 24 C 6.378859 8.546158 4.250993 3.510431 7.362618 25 C 5.547840 7.735234 2.869660 4.834082 6.661066 26 C 3.987742 4.264526 4.440456 11.389593 4.582983 27 C 4.332510 4.299988 5.227954 11.612544 4.652972 28 C 5.402567 4.840029 6.576726 12.943880 5.477662 29 C 6.096972 5.319715 7.230973 14.001164 6.166651 30 C 5.857399 5.286993 6.687476 13.824785 6.113158 31 C 4.870272 4.779161 5.350013 12.580562 5.370566 32 H 2.098774 2.151100 6.358175 9.699331 1.080449 33 H 3.230766 2.148938 6.126419 12.281212 3.148186 34 H 3.150505 4.899670 2.014178 8.194380 4.260280 35 H 5.106709 6.113581 3.321533 10.946372 6.145229 36 H 6.940921 8.957836 3.350043 7.703745 8.247786 37 H 6.925696 9.130275 4.066795 5.637160 8.143795 38 H 8.114090 10.352548 5.836258 3.484154 9.172016 39 H 6.637124 8.692255 4.894431 3.489060 7.496944 40 H 5.131459 7.207601 2.519784 5.651058 6.214363 41 H 4.121579 4.356229 4.998771 10.840699 4.443319 42 H 7.034648 6.027882 8.306538 15.012989 6.976937 43 H 6.654315 5.975670 7.432191 14.712750 6.891115 44 H 3.260158 3.978139 4.038421 10.910291 4.128315 45 H 2.507685 4.192817 2.725442 9.139203 3.744964 46 H 5.566470 6.846309 2.972454 9.619729 6.560273 47 H 6.612983 7.848084 3.467482 10.531988 7.687565 48 H 6.029050 6.828492 4.172812 11.314981 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757626 2.549381 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431632 2.956351 2.519632 1.506445 2.483365 17 C 7.213129 4.762214 4.813494 3.913986 4.678851 18 C 6.667167 4.353032 4.272872 3.670876 4.347063 19 C 10.385692 8.933506 8.946998 8.926930 9.259634 20 C 7.386339 5.330573 5.292676 4.938318 5.478914 21 C 8.372706 6.360316 6.527316 6.144203 6.769037 22 C 9.256049 7.441136 7.598463 7.344074 7.883144 23 C 9.257058 7.635325 7.636888 7.540431 7.922625 24 C 8.374784 6.804542 6.617283 6.602958 6.862163 25 C 7.393718 5.607254 5.359714 5.239841 5.551398 26 C 3.205042 2.505160 1.524030 2.531367 3.009602 27 C 3.569672 3.563509 2.535950 3.625588 3.681192 28 C 4.204111 4.693593 3.806596 4.771750 4.692900 29 C 4.523414 5.049162 4.346903 5.122644 5.146821 30 C 4.235856 4.365413 3.842879 4.415226 4.688501 31 C 3.582361 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178715 6.607734 7.554657 33 H 1.081590 2.861298 3.526455 4.816834 5.837206 34 H 4.286256 2.623743 1.931510 2.535162 3.104359 35 H 4.894158 2.767987 2.165905 1.093312 2.160812 36 H 8.138276 5.720032 5.871751 4.950027 5.679499 37 H 8.608125 6.503329 6.806542 6.303171 7.046144 38 H 10.094316 8.299867 8.557973 8.275946 8.865310 39 H 8.629193 7.271596 6.968797 7.084554 7.205251 40 H 6.840890 5.127868 4.648349 4.614645 4.772319 41 H 3.862413 3.811516 2.736678 3.877046 3.824735 42 H 5.346663 6.093769 5.429759 6.175059 6.117197 43 H 4.899797 5.042318 4.687669 5.084944 5.405496 44 H 2.747930 1.091580 2.187542 2.818087 4.240464 45 H 3.314351 1.091654 2.179216 2.761391 4.184374 46 H 5.982375 4.193079 2.765703 2.163124 1.091755 47 H 6.787217 4.713365 3.502532 2.171119 1.092226 48 H 5.787529 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972798 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538873 4.937723 3.764526 2.456348 2.420410 25 C 4.154595 3.757231 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763762 10.335502 6.785590 27 C 4.890113 7.258677 6.596398 10.621771 7.433173 28 C 6.140460 8.542989 7.946295 11.971173 8.814873 29 C 6.575292 8.973359 8.565770 12.989019 9.583416 30 C 5.852853 8.173778 7.947286 12.763686 9.096320 31 C 4.503860 6.807995 6.584597 11.500511 7.753970 32 H 6.773959 7.998830 7.095092 8.946422 7.191463 33 H 5.693390 7.603795 7.196349 11.290252 8.066540 34 H 2.520434 4.276879 3.260453 7.141404 3.854669 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817410 2.737760 2.724222 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671212 3.405930 39 H 6.184771 5.878036 4.636286 2.673148 3.405366 40 H 3.773061 4.023579 2.683425 4.600161 2.149240 41 H 4.929688 7.190512 6.351826 9.893574 7.003714 42 H 7.640946 10.040320 9.644300 14.015376 10.657399 43 H 6.484589 8.710029 8.627452 13.633674 9.850296 44 H 3.350850 5.077150 4.945555 9.820709 6.065258 45 H 2.564659 3.917632 3.498754 8.054198 4.423631 46 H 2.756094 4.794454 4.178840 8.560501 5.074244 47 H 2.696592 4.495727 4.397932 9.428064 5.583094 48 H 3.437422 5.712132 5.401738 10.235169 6.524644 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042886 9.093786 9.061958 7.971368 6.754734 27 C 8.751024 9.672305 9.444917 8.241372 7.146406 28 C 10.132824 11.058621 10.814648 9.593387 8.518187 29 C 10.859754 11.884547 11.769894 10.607428 9.452321 30 C 10.304327 11.425933 11.472128 10.405699 9.165784 31 C 8.940040 10.082322 10.183051 9.164755 7.896094 32 H 7.982296 8.432867 8.146336 7.365765 6.854305 33 H 9.077817 10.047900 10.109713 9.213178 8.150524 34 H 5.174316 6.057492 5.889046 4.773842 3.597141 35 H 6.796316 8.068477 8.396097 7.547153 6.170822 36 H 2.925990 4.245394 5.259717 5.275299 4.279300 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343125 9.149837 8.788606 7.530020 6.536123 42 H 11.939414 12.954793 12.814474 11.632914 10.497725 43 H 11.007506 12.181120 12.313525 11.296713 10.024921 44 H 7.008681 8.169659 8.492683 7.736790 6.502449 45 H 5.355984 6.449625 6.740544 6.029452 4.845831 46 H 6.431660 7.417014 7.286541 6.129606 4.898086 47 H 6.784150 7.936652 8.077194 7.109225 5.797277 48 H 7.829247 8.930227 8.921019 7.809526 6.527326 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554542 5.485314 6.280358 7.059667 7.113782 33 H 3.026885 3.487305 3.855217 3.856307 3.435120 34 H 3.200808 3.615167 5.001466 5.883198 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062288 36 H 7.287996 8.332393 9.610023 10.006613 9.160413 37 H 8.325708 9.172167 10.535246 11.145489 10.466492 38 H 10.066364 10.689631 12.075827 12.870020 12.364820 39 H 8.212255 8.300864 9.605841 10.714764 10.652803 40 H 5.947434 6.223852 7.576556 8.563067 8.369575 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975059 4.899996 4.950439 4.019819 45 H 3.456556 4.470871 5.687096 6.109394 5.412457 46 H 3.350327 3.701522 4.811677 5.527908 5.299260 47 H 4.010482 4.736435 5.665497 5.999401 5.443904 48 H 2.669620 3.181069 3.946567 4.291781 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409392 0.000000 33 H 2.986500 4.162658 0.000000 34 H 4.436317 4.886847 4.869243 0.000000 35 H 2.792341 7.124760 4.744671 3.536193 0.000000 36 H 7.799156 8.818213 8.532611 5.316182 5.198979 37 H 9.084508 8.445282 9.244997 5.701577 6.801161 38 H 11.008107 9.197421 10.888853 7.080186 8.937882 39 H 9.483504 7.405299 9.496156 5.052348 8.091738 40 H 7.155478 6.468761 7.561475 2.809104 5.629092 41 H 3.371487 5.128932 4.060116 3.180576 4.515075 42 H 3.388359 7.822321 4.617703 6.935595 6.025900 43 H 2.133850 7.911368 3.967266 6.558013 4.529554 44 H 2.788528 5.163079 2.713081 3.618782 2.592106 45 H 4.095023 4.590956 3.806555 2.511055 3.091583 46 H 4.293510 7.293230 6.157312 2.655539 3.062373 47 H 4.447100 8.529562 6.765455 3.931338 2.517696 48 H 3.119443 7.773440 5.643899 3.749569 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309665 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289443 4.958237 4.298490 0.000000 40 H 4.747393 4.295794 4.958643 2.481677 0.000000 41 H 8.267232 8.877222 10.190182 7.484687 5.566181 42 H 11.068924 12.228622 13.944412 11.701695 9.589309 43 H 9.644343 11.083460 13.086453 11.598469 9.273436 44 H 5.964873 7.004225 8.971376 8.267029 6.075228 45 H 4.825016 5.460578 7.270222 6.604259 4.538332 46 H 5.807131 6.867425 8.445337 6.357599 4.010984 47 H 5.388789 6.974143 8.871884 7.525339 5.128715 48 H 6.710646 8.108241 9.922753 8.076017 5.683265 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467862 5.947210 4.492622 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530339 6.492397 6.135801 4.755696 4.369866 47 H 4.901910 6.921629 6.028563 4.926374 4.844849 48 H 3.519747 5.195813 4.634683 4.446657 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924021214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000015 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2986 2519. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1631 132. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000040 -0.000004272 -0.000002111 2 9 -0.000001151 -0.000001832 -0.000000530 3 9 0.000001910 0.000004342 0.000001536 4 8 0.000000747 0.000001295 0.000000411 5 7 -0.000002888 0.000001125 0.000001409 6 7 -0.000002939 0.000001933 0.000001910 7 7 -0.000004203 0.000003170 0.000002828 8 7 0.000000780 -0.000001321 -0.000000880 9 7 0.000001192 0.000001555 0.000000379 10 6 -0.000003717 0.000003184 0.000002739 11 6 -0.000003298 0.000001858 0.000001950 12 6 -0.000001967 -0.000000381 0.000000429 13 6 0.000000002 0.000000051 -0.000000013 14 6 0.000000878 -0.000001559 -0.000001008 15 6 0.000002866 -0.000001146 -0.000001452 16 6 0.000000498 -0.000002201 -0.000001303 17 6 0.000000030 -0.000003888 -0.000001929 18 6 0.000000451 -0.000002264 -0.000001188 19 6 0.000001212 0.000000787 0.000000239 20 6 0.000000574 -0.000001427 -0.000000900 21 6 -0.000000165 -0.000002252 -0.000001108 22 6 -0.000000145 -0.000001404 -0.000000711 23 6 0.000000885 0.000000117 -0.000000299 24 6 0.000001634 0.000000935 -0.000000173 25 6 0.000001424 0.000000180 -0.000000373 26 6 0.000000230 0.000000648 0.000000231 27 6 0.000001008 0.000002228 0.000000784 28 6 0.000001262 0.000002763 0.000001013 29 6 0.000000581 0.000001879 0.000000725 30 6 -0.000000226 0.000000295 0.000000218 31 6 -0.000000400 -0.000000273 0.000000014 32 1 -0.000004033 0.000004164 0.000003313 33 1 -0.000003473 0.000001307 0.000001764 34 1 0.000000691 0.000000836 0.000000207 35 1 0.000000313 -0.000002460 -0.000001315 36 1 -0.000000278 -0.000004855 -0.000002312 37 1 -0.000000882 -0.000003459 -0.000001406 38 1 -0.000000567 -0.000002100 -0.000000811 39 1 0.000002351 0.000002125 0.000000330 40 1 0.000002044 0.000000748 -0.000000260 41 1 0.000001490 0.000003020 0.000001016 42 1 0.000000741 0.000002363 0.000000924 43 1 -0.000000710 -0.000000504 -0.000000033 44 1 -0.000002605 -0.000001235 0.000000179 45 1 -0.000002169 -0.000000880 0.000000270 46 1 0.000003409 -0.000000198 -0.000001169 47 1 0.000003474 -0.000002246 -0.000002193 48 1 0.000003099 -0.000000751 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004855 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000035 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 108 DE= -7.73D-12 DEPred=-1.28D-11 R= 6.03D-01 Trust test= 6.03D-01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00113 0.00289 0.00371 0.00419 0.00713 Eigenvalues --- 0.00997 0.01093 0.01284 0.01373 0.01647 Eigenvalues --- 0.01725 0.01824 0.01940 0.02100 0.02107 Eigenvalues --- 0.02153 0.02161 0.02192 0.02201 0.02203 Eigenvalues --- 0.02210 0.02222 0.02228 0.02232 0.02241 Eigenvalues --- 0.02258 0.02267 0.02277 0.02294 0.02469 Eigenvalues --- 0.02490 0.02812 0.03181 0.03594 0.04588 Eigenvalues --- 0.04986 0.05118 0.05419 0.05576 0.05677 Eigenvalues --- 0.05823 0.05963 0.06507 0.06984 0.07235 Eigenvalues --- 0.08129 0.08197 0.08666 0.09589 0.12718 Eigenvalues --- 0.15253 0.15497 0.15937 0.15970 0.15991 Eigenvalues --- 0.16000 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16027 0.16053 0.16155 0.16929 0.17551 Eigenvalues --- 0.18917 0.19984 0.21937 0.22034 0.22115 Eigenvalues --- 0.22829 0.23018 0.23455 0.23778 0.24334 Eigenvalues --- 0.24661 0.24886 0.24952 0.24979 0.25011 Eigenvalues --- 0.25308 0.25809 0.26106 0.27036 0.28173 Eigenvalues --- 0.29248 0.29344 0.29904 0.30923 0.32422 Eigenvalues --- 0.33272 0.33581 0.34395 0.34572 0.34629 Eigenvalues --- 0.34754 0.34823 0.35007 0.35397 0.35492 Eigenvalues --- 0.35528 0.35548 0.35571 0.35620 0.35727 Eigenvalues --- 0.35786 0.35915 0.36260 0.36469 0.37697 Eigenvalues --- 0.38577 0.39596 0.40593 0.42543 0.42932 Eigenvalues --- 0.43413 0.43641 0.45813 0.46031 0.46698 Eigenvalues --- 0.46967 0.47168 0.47569 0.47731 0.48059 Eigenvalues --- 0.48192 0.49387 0.50317 0.51024 0.53165 Eigenvalues --- 0.53224 0.54083 0.54796 0.57439 0.60232 Eigenvalues --- 0.64692 0.68706 1.29929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.26651912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12677891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 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 0.000238 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.200074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963195 7.935085 6.652476 2 9 0 -2.032109 10.792609 2.892861 3 9 0 2.331503 9.568301 -0.072481 4 8 0 1.107672 8.410856 4.417632 5 7 0 1.139630 11.153824 5.063915 6 7 0 2.169631 10.877852 5.888360 7 7 0 2.736032 12.511803 4.433126 8 7 0 -0.479094 7.355700 6.488459 9 7 0 3.707081 4.240282 12.055769 10 6 0 3.099878 11.716654 5.474165 11 6 0 1.497592 12.123440 4.200624 12 6 0 -0.086597 10.387365 5.130835 13 6 0 -0.046799 9.169948 4.171857 14 6 0 -1.327774 8.298851 4.358221 15 6 0 -1.293999 7.069452 3.440493 16 6 0 -1.458106 7.853035 5.791273 17 6 0 -2.195156 7.250721 8.028147 18 6 0 -0.874530 7.014080 7.766926 19 6 0 2.936012 4.712736 11.333180 20 6 0 0.108771 6.431317 8.698229 21 6 0 -0.140805 6.387409 10.075629 22 6 0 0.780796 5.822375 10.942783 23 6 0 1.975732 5.298508 10.436292 24 6 0 2.241185 5.346203 9.063911 25 6 0 1.310426 5.910300 8.204089 26 6 0 0.049439 9.668488 2.734893 27 6 0 1.164437 9.370388 1.952900 28 6 0 1.249223 9.868028 0.661417 29 6 0 0.262420 10.663507 0.101325 30 6 0 -0.854615 10.967694 0.872878 31 6 0 -0.938848 10.468392 2.161527 32 1 0 4.072660 11.761273 5.942219 33 1 0 0.829924 12.506537 3.440826 34 1 0 1.008732 8.009095 5.298356 35 1 0 -2.196737 8.914591 4.111039 36 1 0 -2.751961 7.043036 8.929585 37 1 0 -1.053473 6.814196 10.477906 38 1 0 0.587577 5.791357 12.009053 39 1 0 3.170317 4.940303 8.680062 40 1 0 1.505474 5.945668 7.138550 41 1 0 1.961407 8.760552 2.358323 42 1 0 0.373052 11.032175 -0.911264 43 1 0 -1.659536 11.585451 0.492364 44 1 0 -0.930243 11.037343 4.891379 45 1 0 -0.179690 10.045020 6.163230 46 1 0 -0.401082 6.477165 3.649836 47 1 0 -2.177361 6.448420 3.604651 48 1 0 -1.274252 7.375625 2.392135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813218 0.000000 3 F 8.713568 5.416022 0.000000 4 O 4.668281 4.225624 4.795681 0.000000 5 N 5.451329 3.860555 5.506088 2.818258 0.000000 6 N 5.965707 5.160901 6.105141 3.062168 1.347877 7 N 7.638917 5.297473 5.397068 4.412433 2.188721 8 N 2.556042 5.210808 7.472682 2.814161 4.367532 9 N 9.345574 12.642397 13.318200 9.082497 10.162426 10 C 7.242206 5.818443 5.997592 4.001681 2.080302 11 C 6.591852 3.992511 5.048125 3.739306 1.346686 12 C 4.074787 2.992953 5.795909 2.416925 1.447609 13 C 4.022900 2.865365 4.881537 1.403364 2.477730 14 C 2.840868 2.976945 5.884975 2.438744 3.838876 15 C 3.721877 3.834920 5.632894 2.919278 5.023957 16 C 1.736000 4.167897 7.189359 2.963321 4.262921 17 C 1.717763 6.240410 9.564621 5.028956 5.928043 18 C 2.540231 6.274854 8.846412 4.134958 5.338595 19 C 8.191043 11.527622 12.410925 8.052560 9.166150 20 C 3.985398 7.570108 9.576354 4.820777 6.047560 21 C 4.698848 8.635681 10.918540 6.137260 7.033883 22 C 6.073529 9.870001 11.737661 7.027424 7.944445 23 C 6.757352 10.156343 11.348657 6.831143 7.990384 24 C 6.293084 9.273955 10.065184 5.680217 7.137357 25 C 4.977057 7.951015 9.106327 4.542153 6.114280 26 C 5.237185 2.370959 3.619282 2.352255 2.969694 27 C 6.417434 3.622727 2.345928 2.645530 3.586039 28 C 7.574531 4.074474 1.341555 4.031443 4.587730 29 C 7.795284 3.615827 2.347507 4.941598 5.063320 30 C 6.859050 2.344670 3.606016 4.790957 4.645045 31 C 5.539336 1.354691 4.061545 3.675827 3.635072 32 H 8.040363 6.892394 6.634559 4.726607 3.121390 33 H 6.752823 3.380687 4.819885 4.219703 2.135454 34 H 4.197062 4.772953 5.746889 0.973076 3.156172 35 H 2.829451 2.244552 6.199527 3.356616 4.129587 36 H 2.454710 7.142796 10.642169 6.093064 6.854668 37 H 4.420107 8.620812 11.417259 6.629237 7.276907 38 H 6.774694 10.722884 12.777717 8.047481 8.791801 39 H 7.120379 9.736859 9.936245 5.870907 7.470479 40 H 4.915593 7.350728 8.112013 3.693074 5.618082 41 H 6.585807 4.512556 2.588095 2.256525 3.704497 42 H 8.827948 4.507057 2.584959 5.983988 6.025380 43 H 7.278164 2.555346 4.507364 5.757015 5.377798 44 H 4.105893 2.295230 6.118576 3.357970 2.080315 45 H 3.526909 3.832187 6.739247 2.715678 2.044150 46 H 4.207826 4.675074 5.556778 2.570021 5.122943 47 H 3.480940 4.404512 6.601880 3.911973 5.939084 48 H 4.616928 3.535655 4.887088 3.293616 5.219198 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447630 6.414579 0.000000 9 N 9.190105 11.290070 7.630520 0.000000 10 C 1.319282 1.359562 5.731994 9.979096 0.000000 11 C 2.202630 1.318566 5.645601 11.345895 2.086793 12 C 2.430018 3.601010 3.344875 10.006665 3.469656 13 C 3.282664 4.356650 2.974058 10.027428 4.252446 14 C 4.606997 5.853982 2.479457 10.053557 5.703580 15 C 5.700236 6.844388 3.167981 10.355578 6.711070 16 C 4.724343 6.414006 1.300721 8.886792 5.983588 17 C 6.065158 8.057281 2.307928 7.753767 7.382735 18 C 5.265422 7.373964 1.381142 6.861435 6.570151 19 C 8.260876 10.415190 6.489957 1.157538 9.132895 20 C 5.649264 7.878192 2.466405 5.387166 6.875762 21 C 6.560139 8.810348 3.730928 4.830873 7.750894 22 C 7.282438 9.536615 4.876414 3.507834 8.368181 23 C 7.200720 9.415290 5.083660 2.596174 8.190178 24 C 6.378745 8.546044 4.250994 3.510431 7.362491 25 C 5.547739 7.735138 2.869661 4.834083 6.660959 26 C 3.987747 4.264530 4.440449 11.389578 4.582987 27 C 4.332518 4.299991 5.227949 11.612536 4.652978 28 C 5.402576 4.840035 6.576723 12.943873 5.477672 29 C 6.096980 5.319724 7.230968 14.001152 6.166660 30 C 5.857405 5.287002 6.687470 13.824767 6.113166 31 C 4.870276 4.779167 5.350006 12.580542 5.370572 32 H 2.098774 2.151100 6.358137 9.699198 1.080449 33 H 3.230766 2.148938 6.126394 12.281134 3.148186 34 H 3.150486 4.899650 2.014173 8.194368 4.260258 35 H 5.106705 6.113582 3.321530 10.946369 6.145227 36 H 6.940961 8.957881 3.350043 7.703745 8.247828 37 H 6.925722 9.130303 4.066796 5.637159 8.143822 38 H 8.114075 10.352532 5.836259 3.484153 9.171999 39 H 6.636977 8.692104 4.894432 3.489061 7.496777 40 H 5.131327 7.207477 2.519786 5.651058 6.214224 41 H 4.121587 4.356230 4.998767 10.840696 4.443325 42 H 7.034657 6.027892 8.306534 15.012978 6.976948 43 H 6.654321 5.975680 7.432186 14.712730 6.891123 44 H 3.260157 3.978140 4.038401 10.910238 4.128314 45 H 2.507683 4.192817 2.725410 9.139147 3.744962 46 H 5.566471 6.846304 2.972488 9.619790 6.560270 47 H 6.612982 7.848084 3.467508 10.532043 7.687563 48 H 6.029056 6.828496 4.172834 11.315029 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823536 3.914540 2.549997 1.534531 0.000000 16 C 5.431636 2.956356 2.519634 1.506445 2.483365 17 C 7.213162 4.762245 4.813506 3.913986 4.678836 18 C 6.667161 4.353030 4.272872 3.670877 4.347073 19 C 10.385612 8.933458 8.946980 8.926934 9.259677 20 C 7.386307 5.330552 5.292669 4.938321 5.478938 21 C 8.372699 6.360313 6.527319 6.144206 6.769053 22 C 9.256021 7.441119 7.598461 7.344077 7.883168 23 C 9.256991 7.635283 7.636873 7.540435 7.922663 24 C 8.374690 6.804482 6.617257 6.602963 6.862211 25 C 7.393637 5.607199 5.359689 5.239846 5.551442 26 C 3.205043 2.505160 1.524030 2.531367 3.009599 27 C 3.569671 3.563509 2.535949 3.625587 3.681188 28 C 4.204111 4.693594 3.806596 4.771749 4.692895 29 C 4.523417 5.049162 4.346903 5.122644 5.146815 30 C 4.235861 4.365412 3.842879 4.415225 4.688496 31 C 3.582365 3.090257 2.554043 3.111854 3.648928 32 H 3.129743 4.454816 5.178715 6.607731 7.554657 33 H 1.081590 2.861298 3.526453 4.816835 5.837203 34 H 4.286238 2.623734 1.931509 2.535168 3.104377 35 H 4.894161 2.767985 2.165904 1.093312 2.160812 36 H 8.138322 5.720071 5.871766 4.950026 5.679480 37 H 8.608151 6.503349 6.806557 6.303173 7.046147 38 H 10.094304 8.299861 8.557976 8.275949 8.865330 39 H 8.629068 7.271519 6.968762 7.084559 7.205308 40 H 6.840785 5.127795 4.648312 4.614650 4.772375 41 H 3.862410 3.811518 2.736678 3.877045 3.824732 42 H 5.346667 6.093768 5.429759 6.175058 6.117190 43 H 4.899804 5.042316 4.687669 5.084944 5.405490 44 H 2.747933 1.091580 2.187543 2.818089 4.240465 45 H 3.314352 1.091653 2.179215 2.761388 4.184374 46 H 5.982369 4.193080 2.765701 2.163124 1.091755 47 H 6.787217 4.713366 3.502533 2.171119 1.092226 48 H 5.787529 4.240469 2.809564 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738378 6.610106 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420838 23 C 6.316095 5.196788 4.265290 1.438637 2.790997 24 C 5.538874 4.937724 3.764527 2.456349 2.420411 25 C 4.154597 3.757232 2.486659 3.723963 1.399860 26 C 3.861349 6.237174 5.763763 10.335489 6.785585 27 C 4.890112 7.258683 6.596399 10.621764 7.433171 28 C 6.140460 8.542994 7.946295 11.971166 8.814871 29 C 6.575292 8.973366 8.565770 12.989008 9.583412 30 C 5.852854 8.173788 7.947286 12.763670 9.096314 31 C 4.503862 6.808006 6.584596 11.500493 7.753963 32 H 6.773956 7.998856 7.095075 8.946301 7.191414 33 H 5.693396 7.603829 7.196346 11.290181 8.066513 34 H 2.520439 4.276890 3.260455 7.141393 3.854665 35 H 2.120298 4.255843 4.327319 9.806122 5.703010 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817410 2.737757 2.724222 4.589512 2.159782 38 H 6.862662 5.071584 4.650639 2.671212 3.405930 39 H 6.184772 5.878037 4.636287 2.673149 3.405366 40 H 3.773064 4.023581 2.683427 4.600161 2.149240 41 H 4.929686 7.190515 6.351826 9.893570 7.003714 42 H 7.640947 10.040326 9.644301 14.015366 10.657396 43 H 6.484592 8.710040 8.627452 13.633656 9.850290 44 H 3.350860 5.077186 4.945555 9.820660 6.065239 45 H 2.564663 3.917668 3.498749 8.054145 4.423605 46 H 2.756097 4.794444 4.178859 8.560560 5.074280 47 H 2.696588 4.495699 4.397940 9.428115 5.583119 48 H 3.437421 5.712118 5.401748 10.235214 6.524668 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093785 9.061947 7.971347 6.754715 27 C 8.751031 9.672310 9.444911 8.241355 7.146390 28 C 10.132832 11.058627 10.814643 9.593372 8.518172 29 C 10.859758 11.884548 11.769885 10.607412 9.452306 30 C 10.304327 11.425929 11.472115 10.405679 9.165767 31 C 8.940040 10.082317 10.183036 9.164733 7.896075 32 H 7.982279 8.432824 8.146234 7.365622 6.854187 33 H 9.077811 10.047875 10.109654 9.213095 8.150454 34 H 5.174325 6.057496 5.889037 4.773818 3.597116 35 H 6.796311 8.068472 8.396094 7.547151 6.170820 36 H 2.925987 4.245392 5.259717 5.275300 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146542 1.083821 41 H 8.343136 9.149846 8.788603 7.530005 6.536107 42 H 11.939419 12.954795 12.814467 11.632898 10.497711 43 H 11.007504 12.181114 12.313510 11.296692 10.024905 44 H 7.008676 8.169641 8.492642 7.736733 6.502400 45 H 5.355978 6.449604 6.740496 6.029384 4.845768 46 H 6.431688 7.417052 7.286595 6.129670 4.898144 47 H 6.784161 7.936675 8.077239 7.109286 5.797332 48 H 7.829263 8.930252 8.921058 7.809575 6.527370 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554547 5.485322 6.280369 7.059679 7.113791 33 H 3.026882 3.487299 3.855212 3.856305 3.435123 34 H 3.200808 3.615168 5.001467 5.883198 5.640056 35 H 2.739972 4.020299 4.968257 5.018363 4.062291 36 H 7.288008 8.332400 9.610029 10.006622 9.160425 37 H 8.325722 9.172184 10.535262 11.145501 10.466501 38 H 10.066368 10.689642 12.075838 12.870025 12.364820 39 H 8.212225 8.300838 9.605817 10.714739 10.652775 40 H 5.947404 6.223824 7.576531 8.563044 8.369552 41 H 2.149832 1.082326 2.147836 3.406146 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409440 3.874853 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950436 4.019816 45 H 3.456555 4.470871 5.687097 6.109393 5.412455 46 H 3.350318 3.701510 4.811663 5.527895 5.299248 47 H 4.010481 4.736433 5.665495 5.999399 5.443903 48 H 2.669619 3.181071 3.946566 4.291775 3.922651 31 32 33 34 35 31 C 0.000000 32 H 6.409399 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886824 4.869227 0.000000 35 H 2.792343 7.124757 4.744675 3.536196 0.000000 36 H 7.799170 8.818253 8.532656 5.316193 5.198979 37 H 9.084517 8.445310 9.245021 5.701597 6.801155 38 H 11.008106 9.197400 10.888842 7.080196 8.937876 39 H 9.483475 7.405108 9.496047 5.052312 8.091737 40 H 7.155452 6.468610 7.561384 2.809056 5.629094 41 H 3.371487 5.128940 4.060107 3.180578 4.515076 42 H 3.388359 7.822334 4.617701 6.935596 6.025903 43 H 2.133850 7.911378 3.967271 6.558013 4.529557 44 H 2.788526 5.163078 2.713084 3.618776 2.592106 45 H 4.095021 4.590954 3.806556 2.511045 3.091576 46 H 4.293500 7.293228 6.157303 2.655561 3.062373 47 H 4.447100 8.529560 6.765455 3.931353 2.517698 48 H 3.119436 7.773447 5.643896 3.749590 2.484759 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289446 4.958237 4.298491 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267236 8.877242 10.190197 7.484661 5.566149 42 H 11.068932 12.228635 13.944418 11.701672 9.589288 43 H 9.644357 11.083466 13.086449 11.598442 9.273415 44 H 5.964918 7.004243 8.971366 8.266958 6.075166 45 H 4.825061 5.460599 7.270213 6.604175 4.538250 46 H 5.807116 6.867440 8.445371 6.357673 4.011056 47 H 5.388752 6.974134 8.871898 7.525415 5.128789 48 H 6.710626 8.108245 9.922773 8.076077 5.683319 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947207 4.492619 0.000000 45 H 4.550987 7.164389 6.059834 1.779223 0.000000 46 H 3.530328 6.492382 6.135790 4.755697 4.369869 47 H 4.901907 6.921626 6.028562 4.926376 4.844848 48 H 3.519752 5.195807 4.634674 4.446655 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367019 0.0722911 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0929501863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000039 -0.000021 0.000020 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2432 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3092 1478. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 -0.000004278 -0.000002102 2 9 -0.000001166 -0.000001801 -0.000000556 3 9 0.000002025 0.000004344 0.000001458 4 8 0.000000739 0.000001083 0.000000386 5 7 -0.000003191 0.000001349 0.000001223 6 7 -0.000002664 0.000001989 0.000001765 7 7 -0.000004026 0.000002874 0.000002791 8 7 0.000000687 -0.000001561 -0.000000875 9 7 0.000001058 0.000001562 0.000000228 10 6 -0.000003509 0.000003375 0.000003071 11 6 -0.000003793 0.000001642 0.000002119 12 6 -0.000001906 -0.000000684 0.000000385 13 6 -0.000000194 0.000000427 0.000000190 14 6 0.000001238 -0.000001669 -0.000001004 15 6 0.000002897 -0.000001076 -0.000001338 16 6 0.000000301 -0.000002154 -0.000001195 17 6 -0.000000035 -0.000003781 -0.000001751 18 6 0.000000427 -0.000002224 -0.000001371 19 6 0.000001250 0.000000832 0.000000290 20 6 0.000000612 -0.000001444 -0.000000826 21 6 -0.000000105 -0.000002258 -0.000001168 22 6 0.000000121 -0.000001503 -0.000000853 23 6 0.000000781 0.000000142 -0.000000232 24 6 0.000001464 0.000000974 -0.000000035 25 6 0.000001491 0.000000115 -0.000000335 26 6 0.000000234 0.000000614 0.000000237 27 6 0.000001235 0.000002138 0.000000712 28 6 0.000000904 0.000002855 0.000001133 29 6 0.000000700 0.000001907 0.000000612 30 6 -0.000000116 0.000000205 0.000000259 31 6 -0.000000502 -0.000000228 -0.000000075 32 1 -0.000003981 0.000004219 0.000003341 33 1 -0.000003423 0.000001340 0.000001689 34 1 0.000000630 0.000000936 0.000000099 35 1 0.000000259 -0.000002447 -0.000001375 36 1 -0.000000242 -0.000004861 -0.000002302 37 1 -0.000000913 -0.000003398 -0.000001396 38 1 -0.000000554 -0.000002086 -0.000000845 39 1 0.000002325 0.000002098 0.000000341 40 1 0.000002017 0.000000750 -0.000000282 41 1 0.000001491 0.000003069 0.000001036 42 1 0.000000717 0.000002332 0.000000995 43 1 -0.000000741 -0.000000534 -0.000000023 44 1 -0.000002610 -0.000001229 0.000000078 45 1 -0.000002169 -0.000000734 0.000000315 46 1 0.000003398 -0.000000164 -0.000001199 47 1 0.000003431 -0.000002272 -0.000002200 48 1 0.000003147 -0.000000784 -0.000001414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004861 RMS 0.000001839 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 0.000000085 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 17 109 DE= 2.05D-11 DEPred=-1.20D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00193 0.00270 0.00334 0.00427 0.00693 Eigenvalues --- 0.01006 0.01084 0.01286 0.01381 0.01646 Eigenvalues --- 0.01727 0.01827 0.01942 0.02100 0.02108 Eigenvalues --- 0.02153 0.02161 0.02192 0.02201 0.02203 Eigenvalues --- 0.02210 0.02221 0.02228 0.02231 0.02240 Eigenvalues --- 0.02261 0.02267 0.02278 0.02292 0.02468 Eigenvalues --- 0.02489 0.02817 0.03194 0.03594 0.04584 Eigenvalues --- 0.04960 0.05168 0.05399 0.05570 0.05677 Eigenvalues --- 0.05819 0.05961 0.06568 0.06936 0.07219 Eigenvalues --- 0.08105 0.08168 0.08606 0.09490 0.12741 Eigenvalues --- 0.15161 0.15394 0.15916 0.15949 0.15991 Eigenvalues --- 0.16000 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16022 0.16051 0.16139 0.16932 0.17561 Eigenvalues --- 0.18903 0.19857 0.21928 0.21953 0.22061 Eigenvalues --- 0.22824 0.22983 0.23443 0.23761 0.24282 Eigenvalues --- 0.24650 0.24881 0.24956 0.24979 0.25016 Eigenvalues --- 0.25303 0.25778 0.26045 0.26959 0.28074 Eigenvalues --- 0.29239 0.29305 0.29555 0.30808 0.32363 Eigenvalues --- 0.33217 0.33451 0.34155 0.34570 0.34590 Eigenvalues --- 0.34727 0.34767 0.34995 0.35391 0.35490 Eigenvalues --- 0.35526 0.35546 0.35569 0.35612 0.35724 Eigenvalues --- 0.35778 0.35896 0.36206 0.36387 0.37554 Eigenvalues --- 0.38520 0.39592 0.40545 0.42521 0.42767 Eigenvalues --- 0.43311 0.43608 0.45803 0.45953 0.46688 Eigenvalues --- 0.46961 0.47067 0.47570 0.47721 0.48047 Eigenvalues --- 0.48146 0.49169 0.50149 0.50952 0.52978 Eigenvalues --- 0.53106 0.54036 0.54770 0.57391 0.60228 Eigenvalues --- 0.64676 0.68497 1.29848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.20933996D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93462476D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 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0.02456 D103 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.102142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963156 7.935196 6.652515 2 9 0 -2.032122 10.792572 2.892834 3 9 0 2.331534 9.568314 -0.072463 4 8 0 1.107689 8.410889 4.417652 5 7 0 1.139592 11.153869 5.063905 6 7 0 2.169597 10.877926 5.888355 7 7 0 2.735967 12.511875 4.433108 8 7 0 -0.479089 7.355680 6.488458 9 7 0 3.707043 4.240144 12.055733 10 6 0 3.099827 11.716744 5.474156 11 6 0 1.497535 12.123484 4.200606 12 6 0 -0.086620 10.387384 5.130827 13 6 0 -0.046793 9.169960 4.171861 14 6 0 -1.327754 8.298840 4.358223 15 6 0 -1.293941 7.069426 3.440518 16 6 0 -1.458091 7.853049 5.791282 17 6 0 -2.195124 7.250823 8.028185 18 6 0 -0.874516 7.014107 7.766941 19 6 0 2.935983 4.712628 11.333154 20 6 0 0.108774 6.431311 8.698234 21 6 0 -0.140772 6.387444 10.075641 22 6 0 0.780818 5.822377 10.942785 23 6 0 1.975713 5.298435 10.436277 24 6 0 2.241138 5.346088 9.063889 25 6 0 1.310390 5.910219 8.204077 26 6 0 0.049448 9.668487 2.734893 27 6 0 1.164457 9.370399 1.952911 28 6 0 1.249244 9.868027 0.661424 29 6 0 0.262430 10.663483 0.101316 30 6 0 -0.854616 10.967657 0.872858 31 6 0 -0.938850 10.468366 2.161511 32 1 0 4.072607 11.761388 5.942212 33 1 0 0.829862 12.506561 3.440803 34 1 0 1.008742 8.009116 5.298370 35 1 0 -2.196726 8.914558 4.111020 36 1 0 -2.751921 7.043184 8.929640 37 1 0 -1.053408 6.814289 10.477930 38 1 0 0.587622 5.791391 12.009060 39 1 0 3.170239 4.940130 8.680026 40 1 0 1.505415 5.945556 7.138533 41 1 0 1.961436 8.760582 2.358346 42 1 0 0.373063 11.032143 -0.911276 43 1 0 -1.659545 11.585395 0.492332 44 1 0 -0.930278 11.037341 4.891361 45 1 0 -0.179710 10.045049 6.163226 46 1 0 -0.401021 6.477155 3.649890 47 1 0 -2.177299 6.448385 3.604668 48 1 0 -1.274176 7.375581 2.392155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813172 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668263 4.225624 4.795682 0.000000 5 N 5.451246 3.860550 5.506086 2.818262 0.000000 6 N 5.965631 5.160898 6.105134 3.062170 1.347877 7 N 7.638832 5.297463 5.397063 4.412439 2.188721 8 N 2.556041 5.210821 7.472686 2.814173 4.367576 9 N 9.345573 12.642431 13.318204 9.082513 10.162533 10 C 7.242127 5.818438 5.997584 4.001686 2.080302 11 C 6.591766 3.992502 5.048126 3.739312 1.346685 12 C 4.074705 2.992953 5.795910 2.416925 1.447609 13 C 4.022867 2.865364 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838877 15 C 3.721930 3.834930 5.632899 2.919271 5.023957 16 C 1.735999 4.167891 7.189360 2.963321 4.262915 17 C 1.717763 6.240384 9.564617 5.028944 5.927989 18 C 2.540230 6.274853 8.846411 4.134958 5.338602 19 C 8.191042 11.527654 12.410929 8.052575 9.166248 20 C 3.985398 7.570119 9.576355 4.820782 6.047602 21 C 4.698849 8.635686 10.918528 6.137249 7.033892 22 C 6.073530 9.870015 11.737651 7.027418 7.944480 23 C 6.757352 10.156369 11.348660 6.831155 7.990469 24 C 6.293082 9.273988 10.065202 5.680249 7.137479 25 C 4.977055 7.951042 9.106345 4.542186 6.114387 26 C 5.237160 2.370959 3.619282 2.352255 2.969692 27 C 6.417420 3.622727 2.345928 2.645530 3.586038 28 C 7.574518 4.074473 1.341556 4.031444 4.587728 29 C 7.795265 3.615827 2.347506 4.941599 5.063317 30 C 6.859023 2.344670 3.606016 4.790957 4.645042 31 C 5.539303 1.354691 4.061545 3.675827 3.635068 32 H 8.040288 6.892389 6.634548 4.726612 3.121391 33 H 6.752737 3.380677 4.819892 4.219710 2.135455 34 H 4.197040 4.772954 5.746888 0.973076 3.156196 35 H 2.829445 2.244551 6.199522 3.356615 4.129591 36 H 2.454710 7.142762 10.642164 6.093048 6.854598 37 H 4.420110 8.620806 11.417236 6.629211 7.276873 38 H 6.774696 10.722894 12.777698 8.047466 8.791816 39 H 7.120376 9.736901 9.936276 5.870955 7.470637 40 H 4.915588 7.350761 8.112047 3.693135 5.618224 41 H 6.585799 4.512556 2.588095 2.256526 3.704497 42 H 8.827931 4.507056 2.584959 5.983988 6.025377 43 H 7.278132 2.555346 4.507364 5.757015 5.377793 44 H 4.105796 2.295230 6.118579 3.357970 2.080315 45 H 3.526819 3.832190 6.739247 2.715678 2.044150 46 H 4.207871 4.675088 5.556801 2.570018 5.122946 47 H 3.481027 4.404515 6.601881 3.911970 5.939084 48 H 4.616979 3.535674 4.887081 3.293597 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447682 6.414624 0.000000 9 N 9.190236 11.290214 7.630518 0.000000 10 C 1.319282 1.359562 5.732044 9.979249 0.000000 11 C 2.202630 1.318567 5.645642 11.346012 2.086793 12 C 2.430019 3.601009 3.344911 10.006736 3.469657 13 C 3.282664 4.356650 2.974074 10.027453 4.252446 14 C 4.607000 5.853982 2.479452 10.053549 5.703582 15 C 5.700234 6.844388 3.167944 10.355511 6.711069 16 C 4.724343 6.414001 1.300721 8.886790 5.983588 17 C 6.065108 8.057227 2.307928 7.753767 7.382684 18 C 5.265435 7.373973 1.381142 6.861435 6.570165 19 C 8.260998 10.415321 6.489955 1.157538 9.133037 20 C 5.649318 7.878242 2.466404 5.387165 6.875819 21 C 6.560152 8.810361 3.730927 4.830874 7.750909 22 C 7.282482 9.536660 4.876413 3.507835 8.368230 23 C 7.200827 9.415399 5.083658 2.596174 8.190298 24 C 6.378900 8.546197 4.250992 3.510431 7.362662 25 C 5.547875 7.735266 2.869658 4.834082 6.661103 26 C 3.987743 4.264525 4.440460 11.389599 4.582983 27 C 4.332512 4.299988 5.227956 11.612548 4.652973 28 C 5.402569 4.840029 6.576728 12.943884 5.477664 29 C 6.096973 5.319715 7.230975 14.001169 6.166652 30 C 5.857399 5.286992 6.687478 13.824791 6.113158 31 C 4.870271 4.779159 5.350016 12.580569 5.370566 32 H 2.098774 2.151100 6.358190 9.699376 1.080449 33 H 3.230766 2.148938 6.126430 12.281240 3.148186 34 H 3.150514 4.899676 2.014182 8.194384 4.260287 35 H 5.106712 6.113583 3.321535 10.946374 6.145231 36 H 6.940893 8.957806 3.350043 7.703746 8.247756 37 H 6.925684 9.130264 4.066796 5.637160 8.143782 38 H 8.114093 10.352552 5.836258 3.484155 9.172020 39 H 6.637178 8.692308 4.894429 3.489060 7.497003 40 H 5.131506 7.207644 2.519781 5.651058 6.214412 41 H 4.121582 4.356230 4.998774 10.840702 4.443321 42 H 7.034649 6.027882 8.306540 15.012994 6.976938 43 H 6.654315 5.975669 7.432194 14.712758 6.891114 44 H 3.260158 3.978140 4.038431 10.910310 4.128315 45 H 2.507685 4.192817 2.725456 9.139224 3.744963 46 H 5.566469 6.846311 2.972435 9.619699 6.560273 47 H 6.612984 7.848083 3.467470 10.531966 7.687565 48 H 6.029046 6.828488 4.172800 11.314957 6.890307 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823536 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956347 2.519631 1.506445 2.483366 17 C 7.213108 4.762194 4.813487 3.913987 4.678860 18 C 6.667166 4.353031 4.272871 3.670875 4.347059 19 C 10.385720 8.933524 8.947004 8.926927 9.259615 20 C 7.386349 5.330580 5.292679 4.938316 5.478903 21 C 8.372708 6.360318 6.527315 6.144202 6.769029 22 C 9.256058 7.441142 7.598465 7.344072 7.883132 23 C 9.257081 7.635341 7.636894 7.540428 7.922607 24 C 8.374817 6.804564 6.617292 6.602955 6.862141 25 C 7.393745 5.607273 5.359722 5.239838 5.551378 26 C 3.205040 2.505160 1.524030 2.531367 3.009604 27 C 3.569671 3.563510 2.535950 3.625587 3.681192 28 C 4.204110 4.693594 3.806596 4.771750 4.692901 29 C 4.523413 5.049163 4.346903 5.122644 5.146824 30 C 4.235854 4.365413 3.842878 4.415226 4.688506 31 C 3.582359 3.090257 2.554042 3.111854 3.648937 32 H 3.129744 4.454817 5.178716 6.607735 7.554655 33 H 1.081590 2.861299 3.526454 4.816834 5.837206 34 H 4.286261 2.623747 1.931511 2.535158 3.104348 35 H 4.894160 2.767991 2.165905 1.093312 2.160811 36 H 8.138248 5.720007 5.871742 4.950027 5.679512 37 H 8.608116 6.503322 6.806539 6.303171 7.046142 38 H 10.094320 8.299870 8.557973 8.275945 8.865301 39 H 8.629236 7.271624 6.968810 7.084550 7.205224 40 H 6.840926 5.127894 4.648362 4.614640 4.772294 41 H 3.862414 3.811518 2.736678 3.877046 3.824733 42 H 5.346662 6.093769 5.429759 6.175058 6.117200 43 H 4.899796 5.042317 4.687668 5.084944 5.405501 44 H 2.747931 1.091580 2.187542 2.818087 4.240466 45 H 3.314351 1.091654 2.179216 2.761392 4.184373 46 H 5.982377 4.193079 2.765706 2.163124 1.091755 47 H 6.787216 4.713365 3.502532 2.171118 1.092226 48 H 5.787526 4.240468 2.809558 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486659 3.723963 1.399860 26 C 3.861347 6.237158 5.763762 10.335508 6.785592 27 C 4.890113 7.258674 6.596398 10.621775 7.433175 28 C 6.140460 8.542986 7.946294 11.971176 8.814874 29 C 6.575291 8.973354 8.565769 12.989024 9.583417 30 C 5.852851 8.173771 7.947285 12.763692 9.096322 31 C 4.503858 6.807986 6.584595 11.500517 7.753972 32 H 6.773958 7.998808 7.095092 8.946463 7.191477 33 H 5.693387 7.603776 7.196348 11.290277 8.066549 34 H 2.520433 4.276875 3.260452 7.141408 3.854671 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737759 2.724223 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671213 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773059 4.023579 2.683425 4.600162 2.149239 41 H 4.929689 7.190510 6.351826 9.893577 7.003716 42 H 7.640945 10.040315 9.644300 14.015381 10.657400 43 H 6.484587 8.710020 8.627450 13.633681 9.850298 44 H 3.350845 5.077127 4.945552 9.820727 6.065264 45 H 2.564656 3.917609 3.498752 8.054217 4.423640 46 H 2.756092 4.794459 4.178831 8.560473 5.074226 47 H 2.696595 4.495746 4.397932 9.428043 5.583085 48 H 3.437422 5.712141 5.401733 10.235147 6.524633 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042885 9.093787 9.061963 7.971375 6.754741 27 C 8.751022 9.672305 9.444921 8.241379 7.146413 28 C 10.132822 11.058621 10.814652 9.593394 8.518193 29 C 10.859753 11.884548 11.769898 10.607435 9.452326 30 C 10.304326 11.425935 11.472133 10.405706 9.165790 31 C 8.940040 10.082324 10.183056 9.164763 7.896100 32 H 7.982297 8.432879 8.146370 7.365814 6.854346 33 H 9.077819 10.047908 10.109734 9.213206 8.150547 34 H 5.174314 6.057491 5.889050 4.773850 3.597151 35 H 6.796319 8.068480 8.396099 7.547153 6.170821 36 H 2.925989 4.245394 5.259718 5.275300 4.279302 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149836 8.788608 7.530027 6.536131 42 H 11.939413 12.954794 12.814478 11.632920 10.497731 43 H 11.007506 12.181122 12.313530 11.296720 10.024927 44 H 7.008682 8.169666 8.492698 7.736810 6.502466 45 H 5.355985 6.449632 6.740561 6.029476 4.845853 46 H 6.431645 7.416994 7.286515 6.129576 4.898057 47 H 6.784146 7.936643 8.077176 7.109200 5.797254 48 H 7.829239 8.930214 8.920999 7.809501 6.527305 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554542 5.485316 6.280360 7.059668 7.113782 33 H 3.026883 3.487304 3.855216 3.856305 3.435118 34 H 3.200808 3.615167 5.001466 5.883198 5.640055 35 H 2.739969 4.020296 4.968252 5.018357 4.062286 36 H 7.287988 8.332388 9.610018 10.006606 9.160403 37 H 8.325705 9.172163 10.535242 11.145485 10.466489 38 H 10.066363 10.689629 12.075825 12.870019 12.364820 39 H 8.212265 8.300875 9.605851 10.714774 10.652812 40 H 5.947444 6.223863 7.576565 8.563075 8.369583 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975060 4.899998 4.950440 4.019820 45 H 3.456556 4.470872 5.687097 6.109395 5.412458 46 H 3.350334 3.701529 4.811686 5.527919 5.299270 47 H 4.010482 4.736433 5.665495 5.999400 5.443904 48 H 2.669619 3.181063 3.946563 4.291782 3.922665 31 32 33 34 35 31 C 0.000000 32 H 6.409392 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886855 4.869248 0.000000 35 H 2.792339 7.124763 4.744672 3.536192 0.000000 36 H 7.799145 8.818183 8.532584 5.316176 5.198979 37 H 9.084505 8.445268 9.244989 5.701571 6.801165 38 H 11.008108 9.197425 10.888858 7.080184 8.937886 39 H 9.483514 7.405367 9.496194 5.052360 8.091737 40 H 7.155486 6.468815 7.561506 2.809121 5.629090 41 H 3.371488 5.128935 4.060115 3.180577 4.515073 42 H 3.388359 7.822322 4.617701 6.935595 6.025897 43 H 2.133850 7.911368 3.967264 6.558013 4.529552 44 H 2.788528 5.163079 2.713083 3.618785 2.592110 45 H 4.095023 4.590955 3.806556 2.511060 3.091587 46 H 4.293518 7.293230 6.157315 2.655526 3.062373 47 H 4.447101 8.529562 6.765454 3.931331 2.517693 48 H 3.119449 7.773435 5.643899 3.749555 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309663 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289445 4.958238 4.298490 0.000000 40 H 4.747395 4.295794 4.958643 2.481678 0.000000 41 H 8.267230 8.877217 10.190178 7.484698 5.566194 42 H 11.068917 12.228619 13.944411 11.701704 9.589317 43 H 9.644332 11.083458 13.086454 11.598479 9.273443 44 H 5.964844 7.004219 8.971379 8.267055 6.075250 45 H 4.824987 5.460570 7.270225 6.604289 4.538360 46 H 5.807140 6.867416 8.445319 6.357563 4.010950 47 H 5.388812 6.974148 8.871878 7.525307 5.128685 48 H 6.710658 8.108240 9.922742 8.075987 5.683238 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467864 5.947211 4.492622 0.000000 45 H 4.550986 7.164390 6.059837 1.779223 0.000000 46 H 3.530343 6.492407 6.135811 4.755698 4.369863 47 H 4.901908 6.921628 6.028564 4.926374 4.844850 48 H 3.519737 5.195815 4.634692 4.446660 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367028 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923896388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000064 0.000030 -0.000028 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3088. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1631 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3088. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2202 1156. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000062 -0.000004294 -0.000002104 2 9 -0.000001192 -0.000001802 -0.000000532 3 9 0.000001882 0.000004346 0.000001580 4 8 0.000000705 0.000001388 0.000000378 5 7 -0.000002793 0.000000867 0.000001553 6 7 -0.000003095 0.000002022 0.000001973 7 7 -0.000004067 0.000003167 0.000002873 8 7 0.000000824 -0.000001169 -0.000000919 9 7 0.000001185 0.000001536 0.000000393 10 6 -0.000003780 0.000003242 0.000002564 11 6 -0.000003262 0.000001904 0.000001972 12 6 -0.000001870 -0.000000238 0.000000413 13 6 -0.000000016 -0.000000164 -0.000000044 14 6 0.000000836 -0.000001455 -0.000001022 15 6 0.000002768 -0.000001176 -0.000001464 16 6 0.000000667 -0.000002272 -0.000001329 17 6 -0.000000015 -0.000003903 -0.000001986 18 6 0.000000430 -0.000002280 -0.000001156 19 6 0.000001143 0.000000878 0.000000116 20 6 0.000000586 -0.000001435 -0.000000901 21 6 -0.000000148 -0.000002249 -0.000001048 22 6 -0.000000073 -0.000001454 -0.000000748 23 6 0.000000921 0.000000067 -0.000000248 24 6 0.000001667 0.000000900 -0.000000020 25 6 0.000001411 0.000000184 -0.000000392 26 6 0.000000216 0.000000665 0.000000233 27 6 0.000000966 0.000002249 0.000000821 28 6 0.000001315 0.000002794 0.000000918 29 6 0.000000560 0.000001851 0.000000778 30 6 -0.000000245 0.000000283 0.000000233 31 6 -0.000000356 -0.000000277 -0.000000063 32 1 -0.000004084 0.000004156 0.000003305 33 1 -0.000003505 0.000001298 0.000001691 34 1 0.000000699 0.000000801 0.000000270 35 1 0.000000353 -0.000002424 -0.000001294 36 1 -0.000000274 -0.000004842 -0.000002324 37 1 -0.000000894 -0.000003462 -0.000001427 38 1 -0.000000571 -0.000002111 -0.000000839 39 1 0.000002330 0.000002152 0.000000336 40 1 0.000002047 0.000000770 -0.000000283 41 1 0.000001517 0.000003004 0.000001028 42 1 0.000000746 0.000002363 0.000000922 43 1 -0.000000698 -0.000000512 -0.000000027 44 1 -0.000002649 -0.000001246 0.000000174 45 1 -0.000002172 -0.000000914 0.000000304 46 1 0.000003452 -0.000000213 -0.000001151 47 1 0.000003508 -0.000002246 -0.000002195 48 1 0.000003085 -0.000000749 -0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004842 RMS 0.000001838 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 0.000000048 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 17 110 DE= -1.32D-11 DEPred=-5.10D-11 R= 2.58D-01 Trust test= 2.58D-01 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00134 0.00289 0.00321 0.00419 0.00713 Eigenvalues --- 0.01007 0.01093 0.01287 0.01379 0.01646 Eigenvalues --- 0.01725 0.01826 0.01941 0.02101 0.02107 Eigenvalues --- 0.02153 0.02161 0.02192 0.02201 0.02203 Eigenvalues --- 0.02209 0.02223 0.02229 0.02233 0.02240 Eigenvalues --- 0.02258 0.02267 0.02277 0.02296 0.02467 Eigenvalues --- 0.02489 0.02824 0.03180 0.03601 0.04563 Eigenvalues --- 0.04987 0.05167 0.05438 0.05578 0.05678 Eigenvalues --- 0.05817 0.05964 0.06467 0.06998 0.07327 Eigenvalues --- 0.08111 0.08223 0.08704 0.09639 0.12780 Eigenvalues --- 0.15282 0.15519 0.15944 0.15971 0.15991 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16029 0.16050 0.16164 0.16929 0.17642 Eigenvalues --- 0.18933 0.20112 0.21919 0.22042 0.22139 Eigenvalues --- 0.22826 0.23014 0.23464 0.23786 0.24344 Eigenvalues --- 0.24661 0.24892 0.24960 0.24983 0.25004 Eigenvalues --- 0.25272 0.25826 0.26168 0.27052 0.28181 Eigenvalues --- 0.29251 0.29380 0.29992 0.30967 0.32481 Eigenvalues --- 0.33281 0.33666 0.34416 0.34570 0.34632 Eigenvalues --- 0.34763 0.34842 0.35026 0.35400 0.35493 Eigenvalues --- 0.35533 0.35549 0.35573 0.35621 0.35722 Eigenvalues --- 0.35778 0.35941 0.36248 0.36489 0.37826 Eigenvalues --- 0.38529 0.39557 0.40601 0.42544 0.42912 Eigenvalues --- 0.43421 0.43777 0.45813 0.46025 0.46697 Eigenvalues --- 0.46974 0.47211 0.47573 0.47763 0.48055 Eigenvalues --- 0.48198 0.49599 0.50323 0.51049 0.53142 Eigenvalues --- 0.53284 0.54155 0.54764 0.57407 0.60179 Eigenvalues --- 0.64705 0.68606 1.29925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.37229074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55890 0.44110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.87360 0.00000 -0.00000 0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 -0.00000 0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 -0.00000 0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91079 A32 1.88912 0.00000 -0.00000 0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89790 0.00000 0.00000 -0.00000 0.00000 1.89791 A38 1.89467 0.00000 -0.00000 0.00000 -0.00000 1.89467 A39 1.98747 0.00000 -0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 0.00000 -0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 -0.00000 0.00000 1.92615 A43 2.11143 -0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 -0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 0.00000 2.08462 A47 2.20443 0.00000 -0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 -0.00000 0.00000 -0.00000 2.11154 A49 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 -0.00000 -0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 -0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 -0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 -0.00000 0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 -0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 -0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 -0.00000 -0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 -0.00000 0.00000 2.12995 A68 2.04739 0.00000 -0.00000 0.00000 0.00000 2.04739 A69 2.08816 0.00000 0.00000 -0.00000 0.00000 2.08816 A70 2.09357 -0.00000 -0.00000 0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 -0.00000 0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 -0.00000 0.00000 2.06992 A73 2.07331 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0.00000 -0.00001 -0.93946 D7 -3.03587 -0.00000 -0.00001 0.00000 -0.00001 -3.03588 D8 0.00764 -0.00000 -0.00000 0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 0.00000 -0.00000 -0.00000 -0.00954 D11 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D12 -3.07451 0.00000 -0.00000 0.00000 0.00000 -3.07450 D13 0.07309 0.00000 -0.00000 0.00000 0.00000 0.07309 D14 -1.58499 -0.00000 -0.00000 -0.00001 -0.00001 -1.58500 D15 2.56041 0.00000 -0.00000 -0.00001 -0.00001 2.56040 D16 0.50612 -0.00000 -0.00000 -0.00001 -0.00001 0.50611 D17 1.47265 -0.00000 0.00000 -0.00001 -0.00001 1.47265 D18 -0.66514 -0.00000 -0.00000 -0.00001 -0.00001 -0.66515 D19 -2.71942 -0.00000 -0.00000 -0.00001 -0.00001 -2.71943 D20 -0.00356 0.00000 0.00000 -0.00000 0.00000 -0.00356 D21 3.13140 0.00000 0.00000 -0.00000 0.00000 3.13140 D22 -0.00191 -0.00000 -0.00000 0.00000 -0.00000 -0.00191 D23 -3.13675 -0.00000 -0.00000 0.00000 -0.00000 -3.13675 D24 0.00676 0.00000 0.00000 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0.00000 0.00000 -0.03484 D79 -0.01257 -0.00000 0.00000 0.00000 0.00000 -0.01257 D80 3.10886 0.00000 0.00000 0.00000 0.00000 3.10886 D81 -3.13033 -0.00000 -0.00000 0.00000 -0.00000 -3.13033 D82 0.00431 0.00000 -0.00000 0.00000 -0.00000 0.00431 D83 0.00919 -0.00000 -0.00000 -0.00000 -0.00000 0.00919 D84 -3.13936 0.00000 -0.00000 -0.00000 -0.00000 -3.13936 D85 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13877 0.00000 -0.00000 0.00000 0.00000 3.13877 D87 -3.11464 0.00000 0.00000 -0.00000 -0.00000 -3.11464 D88 0.01715 -0.00000 -0.00000 -0.00000 -0.00000 0.01715 D89 3.14008 -0.00000 -0.00000 0.00000 -0.00000 3.14008 D90 0.00207 -0.00000 -0.00000 -0.00000 -0.00000 0.00207 D91 0.00822 -0.00000 -0.00000 -0.00000 -0.00000 0.00822 D92 -3.12978 -0.00000 -0.00000 -0.00000 -0.00000 -3.12978 D93 3.13979 0.00000 0.00000 -0.00000 0.00000 3.13979 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00540 -0.00000 0.00000 -0.00000 0.00000 -0.00540 D96 3.13900 -0.00000 -0.00000 0.00000 0.00000 3.13900 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 0.00000 0.00000 -0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 -0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D110 0.00198 0.00000 -0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D118 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 0.00000 0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 -0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000027 0.000004 NO Predicted change in Energy=-2.643855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963172 7.935156 6.652502 2 9 0 -2.032119 10.792586 2.892841 3 9 0 2.331522 9.568303 -0.072469 4 8 0 1.107681 8.410881 4.417647 5 7 0 1.139606 11.153855 5.063909 6 7 0 2.169603 10.877904 5.888366 7 7 0 2.736000 12.511840 4.433114 8 7 0 -0.479091 7.355691 6.488460 9 7 0 3.707060 4.240193 12.055742 10 6 0 3.099846 11.716710 5.474168 11 6 0 1.497565 12.123461 4.200607 12 6 0 -0.086613 10.387382 5.130828 13 6 0 -0.046797 9.169959 4.171860 14 6 0 -1.327763 8.298847 4.358224 15 6 0 -1.293965 7.069439 3.440511 16 6 0 -1.458097 7.853048 5.791281 17 6 0 -2.195136 7.250785 8.028172 18 6 0 -0.874521 7.014098 7.766937 19 6 0 2.935997 4.712667 11.333161 20 6 0 0.108773 6.431314 8.698232 21 6 0 -0.140787 6.387421 10.075636 22 6 0 0.780808 5.822366 10.942782 23 6 0 1.975722 5.298461 10.436280 24 6 0 2.241161 5.346140 9.063896 25 6 0 1.310408 5.910259 8.204082 26 6 0 0.049443 9.668487 2.734893 27 6 0 1.164449 9.370393 1.952907 28 6 0 1.249236 9.868023 0.661421 29 6 0 0.262426 10.663486 0.101317 30 6 0 -0.854617 10.967667 0.872862 31 6 0 -0.938851 10.468374 2.161514 32 1 0 4.072623 11.761345 5.942229 33 1 0 0.829900 12.506542 3.440799 34 1 0 1.008736 8.009112 5.298368 35 1 0 -2.196732 8.914574 4.111029 36 1 0 -2.751936 7.043128 8.929620 37 1 0 -1.053438 6.814237 10.477921 38 1 0 0.587600 5.791360 12.009054 39 1 0 3.170276 4.940212 8.680038 40 1 0 1.505444 5.945616 7.138540 41 1 0 1.961424 8.760570 2.358340 42 1 0 0.373059 11.032148 -0.911274 43 1 0 -1.659542 11.585411 0.492339 44 1 0 -0.930265 11.037348 4.891362 45 1 0 -0.179708 10.045046 6.163226 46 1 0 -0.401046 6.477163 3.649871 47 1 0 -2.177324 6.448401 3.604666 48 1 0 -1.274209 7.375600 2.392150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813193 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668269 4.225624 4.795681 0.000000 5 N 5.451279 3.860556 5.506089 2.818258 0.000000 6 N 5.965656 5.160903 6.105147 3.062172 1.347877 7 N 7.638866 5.297474 5.397063 4.412429 2.188721 8 N 2.556041 5.210818 7.472683 2.814167 4.367559 9 N 9.345574 12.642421 13.318197 9.082505 10.162494 10 C 7.242155 5.818446 5.997595 4.001682 2.080302 11 C 6.591803 3.992512 5.048118 3.739301 1.346685 12 C 4.074739 2.992953 5.795910 2.416925 1.447609 13 C 4.022881 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438744 3.838876 15 C 3.721909 3.834924 5.632895 2.919275 5.023957 16 C 1.735999 4.167895 7.189359 2.963320 4.262917 17 C 1.717763 6.240398 9.564618 5.028948 5.928011 18 C 2.540231 6.274856 8.846410 4.134957 5.338600 19 C 8.191043 11.527645 12.410922 8.052568 9.166212 20 C 3.985398 7.570118 9.576352 4.820779 6.047587 21 C 4.698849 8.635691 10.918532 6.137254 7.033897 22 C 6.073530 9.870016 11.737654 7.027421 7.944474 23 C 6.757352 10.156362 11.348654 6.831149 7.990438 24 C 6.293083 9.273975 10.065187 5.680232 7.137427 25 C 4.977056 7.951030 9.106330 4.542168 6.114340 26 C 5.237170 2.370959 3.619282 2.352255 2.969695 27 C 6.417425 3.622727 2.345928 2.645530 3.586040 28 C 7.574524 4.074474 1.341556 4.031444 4.587731 29 C 7.795274 3.615827 2.347506 4.941598 5.063321 30 C 6.859036 2.344670 3.606016 4.790957 4.645047 31 C 5.539318 1.354691 4.061545 3.675827 3.635073 32 H 8.040312 6.892397 6.634565 4.726610 3.121391 33 H 6.752778 3.380689 4.819872 4.219696 2.135455 34 H 4.197046 4.772953 5.746889 0.973076 3.156185 35 H 2.829448 2.244551 6.199525 3.356615 4.129589 36 H 2.454710 7.142779 10.642165 6.093053 6.854627 37 H 4.420109 8.620819 11.417248 6.629225 7.276898 38 H 6.774695 10.722898 12.777706 8.047474 8.791820 39 H 7.120378 9.736881 9.936253 5.870930 7.470567 40 H 4.915590 7.350744 8.112023 3.693102 5.618157 41 H 6.585802 4.512556 2.588095 2.256526 3.704497 42 H 8.827939 4.507057 2.584959 5.983988 6.025381 43 H 7.278147 2.555346 4.507364 5.757015 5.377799 44 H 4.105840 2.295230 6.118576 3.357970 2.080315 45 H 3.526853 3.832188 6.739247 2.715679 2.044149 46 H 4.207853 4.675080 5.556788 2.570020 5.122944 47 H 3.480992 4.404512 6.601879 3.911972 5.939083 48 H 4.616958 3.535663 4.887084 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447660 6.414603 0.000000 9 N 9.190186 11.290153 7.630519 0.000000 10 C 1.319282 1.359562 5.732021 9.979185 0.000000 11 C 2.202630 1.318566 5.645624 11.345966 2.086793 12 C 2.430018 3.601009 3.344900 10.006715 3.469656 13 C 3.282666 4.356648 2.974068 10.027444 4.252447 14 C 4.606999 5.853980 2.479454 10.053552 5.703581 15 C 5.700237 6.844385 3.167957 10.355535 6.711070 16 C 4.724341 6.414001 1.300721 8.886791 5.983585 17 C 6.065123 8.057248 2.307928 7.753768 7.382700 18 C 5.265427 7.373968 1.381142 6.861435 6.570155 19 C 8.260950 10.415265 6.489956 1.157538 9.132977 20 C 5.649295 7.878219 2.466404 5.387166 6.875792 21 C 6.560150 8.810361 3.730928 4.830874 7.750905 22 C 7.282468 9.536646 4.876414 3.507835 8.368212 23 C 7.200785 9.415352 5.083659 2.596174 8.190246 24 C 6.378834 8.546125 4.250992 3.510431 7.362584 25 C 5.547815 7.735204 2.869658 4.834082 6.661035 26 C 3.987751 4.264528 4.440455 11.389591 4.582990 27 C 4.332523 4.299987 5.227952 11.612541 4.652982 28 C 5.402582 4.840032 6.576725 12.943876 5.477676 29 C 6.096986 5.319722 7.230972 14.001160 6.166665 30 C 5.857409 5.287002 6.687476 13.824782 6.113170 31 C 4.870280 4.779168 5.350013 12.580559 5.370576 32 H 2.098774 2.151100 6.358165 9.699300 1.080449 33 H 3.230766 2.148938 6.126415 12.281198 3.148186 34 H 3.150504 4.899659 2.014177 8.194377 4.260273 35 H 5.106709 6.113583 3.321533 10.946372 6.145229 36 H 6.940914 8.957836 3.350043 7.703747 8.247780 37 H 6.925706 9.130290 4.066797 5.637160 8.143804 38 H 8.114092 10.352552 5.836259 3.484154 9.172017 39 H 6.637091 8.692210 4.894429 3.489060 7.496899 40 H 5.131424 7.207558 2.519781 5.651058 6.214321 41 H 4.121593 4.356224 4.998769 10.840695 4.443327 42 H 7.034662 6.027891 8.306537 15.012985 6.976952 43 H 6.654324 5.975682 7.432191 14.712748 6.891127 44 H 3.260157 3.978142 4.038425 10.910291 4.128315 45 H 2.507682 4.192817 2.725442 9.139203 3.744961 46 H 5.566473 6.846302 2.972455 9.619732 6.560271 47 H 6.612984 7.848081 3.467483 10.531992 7.687564 48 H 6.029055 6.828489 4.172813 11.314983 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956352 2.519633 1.506445 2.483365 17 C 7.213132 4.762218 4.813495 3.913986 4.678849 18 C 6.667165 4.353035 4.272873 3.670876 4.347063 19 C 10.385677 8.933504 8.946996 8.926930 9.259637 20 C 7.386333 5.330575 5.292676 4.938318 5.478915 21 C 8.372712 6.360326 6.527321 6.144205 6.769036 22 C 9.256050 7.441143 7.598467 7.344075 7.883143 23 C 9.257045 7.635324 7.636887 7.540431 7.922626 24 C 8.374759 6.804534 6.617277 6.602957 6.862167 25 C 7.393694 5.607244 5.359707 5.239839 5.551402 26 C 3.205039 2.505160 1.524030 2.531367 3.009601 27 C 3.569665 3.563510 2.535950 3.625587 3.681189 28 C 4.204106 4.693594 3.806596 4.771749 4.692897 29 C 4.523414 5.049162 4.346903 5.122644 5.146819 30 C 4.235860 4.365413 3.842878 4.415225 4.688499 31 C 3.582365 3.090257 2.554042 3.111854 3.648931 32 H 3.129744 4.454817 5.178717 6.607733 7.554657 33 H 1.081590 2.861299 3.526448 4.816833 5.837199 34 H 4.286245 2.623743 1.931510 2.535161 3.104360 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138281 5.720036 5.871752 4.950026 5.679498 37 H 8.608144 6.503347 6.806552 6.303174 7.046142 38 H 10.094325 8.299879 8.557979 8.275948 8.865309 39 H 8.629156 7.271581 6.968787 7.084551 7.205255 40 H 6.840854 5.127850 4.648336 4.614641 4.772325 41 H 3.862402 3.811517 2.736678 3.877045 3.824732 42 H 5.346664 6.093769 5.429759 6.175058 6.117194 43 H 4.899804 5.042317 4.687668 5.084944 5.405495 44 H 2.747934 1.091580 2.187543 2.818090 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982368 4.193080 2.765704 2.163124 1.091755 47 H 6.787214 4.713366 3.502533 2.171119 1.092226 48 H 5.787524 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456349 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763763 10.335500 6.785590 27 C 4.890112 7.258677 6.596398 10.621768 7.433172 28 C 6.140459 8.542989 7.946294 11.971169 8.814871 29 C 6.575291 8.973359 8.565770 12.989016 9.583415 30 C 5.852853 8.173779 7.947287 12.763684 9.096320 31 C 4.503860 6.807996 6.584597 11.500509 7.753970 32 H 6.773953 7.998820 7.095079 8.946392 7.191446 33 H 5.693392 7.603803 7.196350 11.290240 8.066537 34 H 2.520433 4.276878 3.260451 7.141401 3.854667 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724222 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773060 4.023581 2.683426 4.600162 2.149240 41 H 4.929687 7.190511 6.351824 9.893570 7.003712 42 H 7.640946 10.040320 9.644300 14.015373 10.657398 43 H 6.484590 8.710031 8.627453 13.633672 9.850297 44 H 3.350855 5.077158 4.945561 9.820710 6.065263 45 H 2.564659 3.917635 3.498756 8.054198 4.423633 46 H 2.756094 4.794452 4.178841 8.560504 5.074245 47 H 2.696591 4.495725 4.397932 9.428067 5.583095 48 H 3.437421 5.712131 5.401738 10.235171 6.524645 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093789 9.061956 7.971361 6.754727 27 C 8.751027 9.672307 9.444915 8.241364 7.146399 28 C 10.132827 11.058624 10.814645 9.593379 8.518179 29 C 10.859758 11.884550 11.769891 10.607421 9.452313 30 C 10.304331 11.425936 11.472126 10.405692 9.165778 31 C 8.940045 10.082325 10.183049 9.164749 7.896087 32 H 7.982289 8.432856 8.146310 7.365726 6.854270 33 H 9.077826 10.047904 10.109703 9.213155 8.150503 34 H 5.174319 6.057493 5.889044 4.773834 3.597133 35 H 6.796318 8.068478 8.396097 7.547152 6.170820 36 H 2.925988 4.245393 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343128 9.149839 8.788602 7.530011 6.536115 42 H 11.939418 12.954796 12.814472 11.632906 10.497718 43 H 11.007511 12.181124 12.313524 11.296706 10.024916 44 H 7.008694 8.169669 8.492685 7.736784 6.502443 45 H 5.355995 6.449634 6.740544 6.029445 4.845823 46 H 6.431659 7.417013 7.286543 6.129611 4.898090 47 H 6.784147 7.936650 8.077197 7.109232 5.797284 48 H 7.829246 8.930227 8.921020 7.809528 6.527329 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554551 5.485328 6.280376 7.059685 7.113796 33 H 3.026875 3.487287 3.855199 3.856296 3.435117 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287996 8.332392 9.610023 10.006614 9.160414 37 H 8.325718 9.172176 10.535254 11.145498 10.466502 38 H 10.066370 10.689636 12.075832 12.870026 12.364826 39 H 8.212244 8.300852 9.605829 10.714752 10.652792 40 H 5.947421 6.223838 7.576542 8.563054 8.369564 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950436 4.019816 45 H 3.456556 4.470872 5.687097 6.109394 5.412456 46 H 3.350325 3.701519 4.811673 5.527905 5.299258 47 H 4.010481 4.736432 5.665494 5.999398 5.443902 48 H 2.669618 3.181066 3.946564 4.291777 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409403 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886841 4.869232 0.000000 35 H 2.792341 7.124761 4.744675 3.536192 0.000000 36 H 7.799157 8.818203 8.532620 5.316181 5.198979 37 H 9.084518 8.445288 9.245019 5.701584 6.801165 38 H 11.008113 9.197417 10.888865 7.080190 8.937884 39 H 9.483494 7.405248 9.496122 5.052337 8.091735 40 H 7.155467 6.468716 7.561442 2.809087 5.629089 41 H 3.371488 5.128945 4.060094 3.180577 4.515075 42 H 3.388359 7.822341 4.617692 6.935595 6.025900 43 H 2.133850 7.911383 3.967269 6.558013 4.529555 44 H 2.788526 5.163079 2.713088 3.618783 2.592109 45 H 4.095022 4.590953 3.806558 2.511056 3.091579 46 H 4.293508 7.293230 6.157301 2.655540 3.062373 47 H 4.447099 8.529562 6.765451 3.931339 2.517695 48 H 3.119440 7.773444 5.643891 3.749570 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877229 10.190186 7.484673 5.566166 42 H 11.068924 12.228631 13.944417 11.701683 9.589297 43 H 9.644345 11.083470 13.086459 11.598459 9.273426 44 H 5.964882 7.004247 8.971390 8.267017 6.075214 45 H 4.825019 5.460597 7.270235 6.604246 4.538315 46 H 5.807130 6.867423 8.445335 6.357605 4.010992 47 H 5.388786 6.974137 8.871880 7.525348 5.128727 48 H 6.710644 8.108240 9.922752 8.076021 5.683269 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947207 4.492619 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530335 6.492394 6.135799 4.755698 4.369866 47 H 4.901907 6.921626 6.028561 4.926376 4.844848 48 H 3.519745 5.195810 4.634681 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925784620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000017 -0.000012 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2206. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3582 3416. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3123 1513. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000025 -0.000004229 -0.000002106 2 9 -0.000001191 -0.000001817 -0.000000542 3 9 0.000001957 0.000004336 0.000001527 4 8 0.000000693 0.000001238 0.000000409 5 7 -0.000002790 0.000001078 0.000001380 6 7 -0.000002958 0.000001914 0.000001905 7 7 -0.000004111 0.000003196 0.000002746 8 7 0.000000743 -0.000001409 -0.000000815 9 7 0.000001215 0.000001505 0.000000394 10 6 -0.000003750 0.000003196 0.000002821 11 6 -0.000003517 0.000001834 0.000001977 12 6 -0.000001998 -0.000000382 0.000000473 13 6 0.000000010 0.000000039 0.000000119 14 6 0.000000949 -0.000001512 -0.000001054 15 6 0.000002846 -0.000001179 -0.000001472 16 6 0.000000580 -0.000002200 -0.000001241 17 6 0.000000058 -0.000003868 -0.000001888 18 6 0.000000452 -0.000002216 -0.000001325 19 6 0.000001004 0.000000928 0.000000034 20 6 0.000000561 -0.000001430 -0.000000899 21 6 -0.000000157 -0.000002223 -0.000001045 22 6 0.000000024 -0.000001477 -0.000000723 23 6 0.000000918 0.000000094 -0.000000181 24 6 0.000001590 0.000000912 -0.000000079 25 6 0.000001504 0.000000110 -0.000000392 26 6 0.000000248 0.000000672 0.000000241 27 6 0.000001061 0.000002230 0.000000777 28 6 0.000001176 0.000002817 0.000001009 29 6 0.000000575 0.000001861 0.000000728 30 6 -0.000000195 0.000000275 0.000000199 31 6 -0.000000366 -0.000000262 -0.000000053 32 1 -0.000004021 0.000004180 0.000003333 33 1 -0.000003438 0.000001294 0.000001743 34 1 0.000000699 0.000000867 0.000000143 35 1 0.000000299 -0.000002453 -0.000001312 36 1 -0.000000264 -0.000004843 -0.000002298 37 1 -0.000000881 -0.000003420 -0.000001416 38 1 -0.000000573 -0.000002074 -0.000000853 39 1 0.000002316 0.000002115 0.000000323 40 1 0.000002028 0.000000745 -0.000000244 41 1 0.000001493 0.000003029 0.000001028 42 1 0.000000735 0.000002354 0.000000939 43 1 -0.000000725 -0.000000521 -0.000000025 44 1 -0.000002574 -0.000001287 0.000000181 45 1 -0.000002196 -0.000000816 0.000000238 46 1 0.000003426 -0.000000189 -0.000001163 47 1 0.000003472 -0.000002249 -0.000002193 48 1 0.000003096 -0.000000765 -0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001835 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 0.000000035 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 17 111 DE= 2.23D-11 DEPred=-2.64D-11 R=-8.43D-01 Trust test=-8.43D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00224 0.00283 0.00339 0.00427 0.00709 Eigenvalues --- 0.01011 0.01081 0.01288 0.01387 0.01647 Eigenvalues --- 0.01721 0.01828 0.01942 0.02101 0.02111 Eigenvalues --- 0.02153 0.02161 0.02192 0.02201 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02240 Eigenvalues --- 0.02262 0.02267 0.02278 0.02293 0.02470 Eigenvalues --- 0.02489 0.02821 0.03184 0.03599 0.04578 Eigenvalues --- 0.04967 0.05209 0.05391 0.05572 0.05677 Eigenvalues --- 0.05839 0.05963 0.06465 0.06958 0.07256 Eigenvalues --- 0.08106 0.08209 0.08659 0.09555 0.12742 Eigenvalues --- 0.15206 0.15429 0.15931 0.15958 0.15991 Eigenvalues --- 0.16000 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16025 0.16052 0.16141 0.16931 0.17633 Eigenvalues --- 0.18918 0.19923 0.21956 0.22008 0.22070 Eigenvalues --- 0.22833 0.22996 0.23464 0.23775 0.24300 Eigenvalues --- 0.24653 0.24882 0.24952 0.24975 0.24996 Eigenvalues --- 0.25284 0.25791 0.26046 0.27007 0.28163 Eigenvalues --- 0.29225 0.29343 0.29579 0.30839 0.32428 Eigenvalues --- 0.33249 0.33486 0.34244 0.34566 0.34597 Eigenvalues --- 0.34739 0.34774 0.34995 0.35391 0.35491 Eigenvalues --- 0.35527 0.35547 0.35571 0.35610 0.35722 Eigenvalues --- 0.35776 0.35897 0.36216 0.36404 0.37607 Eigenvalues --- 0.38507 0.39581 0.40536 0.42529 0.42801 Eigenvalues --- 0.43384 0.43660 0.45810 0.46003 0.46693 Eigenvalues --- 0.46965 0.47103 0.47581 0.47717 0.48053 Eigenvalues --- 0.48166 0.49225 0.50216 0.50936 0.52930 Eigenvalues --- 0.53187 0.54059 0.54764 0.57405 0.60176 Eigenvalues --- 0.64690 0.68212 1.29803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.46555854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23541503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.071607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963156 7.935197 6.652516 2 9 0 -2.032123 10.792571 2.892831 3 9 0 2.331537 9.568313 -0.072461 4 8 0 1.107688 8.410890 4.417653 5 7 0 1.139591 11.153870 5.063905 6 7 0 2.169595 10.877927 5.888356 7 7 0 2.735968 12.511875 4.433110 8 7 0 -0.479089 7.355681 6.488459 9 7 0 3.707044 4.240141 12.055731 10 6 0 3.099826 11.716745 5.474159 11 6 0 1.497536 12.123484 4.200606 12 6 0 -0.086621 10.387386 5.130826 13 6 0 -0.046793 9.169961 4.171861 14 6 0 -1.327755 8.298841 4.358224 15 6 0 -1.293942 7.069427 3.440519 16 6 0 -1.458091 7.853051 5.791283 17 6 0 -2.195124 7.250824 8.028186 18 6 0 -0.874515 7.014108 7.766942 19 6 0 2.935984 4.712626 11.333152 20 6 0 0.108775 6.431312 8.698234 21 6 0 -0.140771 6.387444 10.075641 22 6 0 0.780820 5.822376 10.942784 23 6 0 1.975714 5.298434 10.436276 24 6 0 2.241138 5.346088 9.063887 25 6 0 1.310390 5.910220 8.204077 26 6 0 0.049448 9.668487 2.734893 27 6 0 1.164458 9.370399 1.952912 28 6 0 1.249245 9.868027 0.661425 29 6 0 0.262431 10.663480 0.101315 30 6 0 -0.854616 10.967654 0.872856 31 6 0 -0.938850 10.468365 2.161509 32 1 0 4.072605 11.761389 5.942217 33 1 0 0.829865 12.506561 3.440802 34 1 0 1.008741 8.009117 5.298371 35 1 0 -2.196727 8.914559 4.111021 36 1 0 -2.751920 7.043185 8.929641 37 1 0 -1.053406 6.814289 10.477930 38 1 0 0.587624 5.791389 12.009059 39 1 0 3.170239 4.940130 8.680024 40 1 0 1.505414 5.945557 7.138532 41 1 0 1.961437 8.760583 2.358348 42 1 0 0.373065 11.032140 -0.911277 43 1 0 -1.659545 11.585391 0.492328 44 1 0 -0.930278 11.037344 4.891358 45 1 0 -0.179714 10.045052 6.163225 46 1 0 -0.401022 6.477156 3.649891 47 1 0 -2.177300 6.448386 3.604670 48 1 0 -1.274178 7.375582 2.392156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813173 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668262 4.225624 4.795681 0.000000 5 N 5.451245 3.860553 5.506085 2.818261 0.000000 6 N 5.965629 5.160900 6.105134 3.062170 1.347877 7 N 7.638832 5.297467 5.397063 4.412438 2.188721 8 N 2.556041 5.210822 7.472686 2.814172 4.367576 9 N 9.345573 12.642433 13.318201 9.082512 10.162534 10 C 7.242126 5.818441 5.997584 4.001686 2.080302 11 C 6.591767 3.992506 5.048124 3.739311 1.346685 12 C 4.074706 2.992954 5.795909 2.416925 1.447609 13 C 4.022867 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438743 3.838877 15 C 3.721929 3.834928 5.632900 2.919271 5.023957 16 C 1.735999 4.167891 7.189360 2.963320 4.262914 17 C 1.717763 6.240386 9.564617 5.028943 5.927989 18 C 2.540230 6.274854 8.846410 4.134957 5.338601 19 C 8.191042 11.527656 12.410926 8.052574 9.166249 20 C 3.985398 7.570121 9.576353 4.820781 6.047602 21 C 4.698849 8.635689 10.918526 6.137248 7.033893 22 C 6.073530 9.870017 11.737649 7.027417 7.944481 23 C 6.757352 10.156371 11.348658 6.831155 7.990470 24 C 6.293082 9.273989 10.065199 5.680248 7.137479 25 C 4.977055 7.951043 9.106342 4.542185 6.114386 26 C 5.237160 2.370959 3.619282 2.352255 2.969692 27 C 6.417420 3.622727 2.345928 2.645530 3.586037 28 C 7.574519 4.074474 1.341556 4.031444 4.587728 29 C 7.795266 3.615827 2.347506 4.941598 5.063318 30 C 6.859024 2.344670 3.606016 4.790957 4.645043 31 C 5.539305 1.354691 4.061545 3.675827 3.635070 32 H 8.040286 6.892392 6.634549 4.726613 3.121391 33 H 6.752739 3.380682 4.819889 4.219709 2.135455 34 H 4.197040 4.772954 5.746888 0.973076 3.156195 35 H 2.829446 2.244551 6.199523 3.356615 4.129591 36 H 2.454710 7.142764 10.642164 6.093048 6.854598 37 H 4.420110 8.620809 11.417235 6.629210 7.276873 38 H 6.774696 10.722896 12.777696 8.047465 8.791817 39 H 7.120376 9.736901 9.936272 5.870954 7.470637 40 H 4.915588 7.350761 8.112044 3.693133 5.618223 41 H 6.585799 4.512556 2.588095 2.256525 3.704495 42 H 8.827932 4.507056 2.584959 5.983988 6.025377 43 H 7.278134 2.555346 4.507364 5.757014 5.377796 44 H 4.105799 2.295231 6.118577 3.357970 2.080315 45 H 3.526818 3.832191 6.739246 2.715679 2.044150 46 H 4.207871 4.675087 5.556800 2.570018 5.122946 47 H 3.481026 4.404513 6.601882 3.911970 5.939083 48 H 4.616978 3.535671 4.887084 3.293598 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447680 6.414623 0.000000 9 N 9.190237 11.290214 7.630518 0.000000 10 C 1.319282 1.359562 5.732042 9.979249 0.000000 11 C 2.202630 1.318566 5.645641 11.346013 2.086793 12 C 2.430019 3.601009 3.344911 10.006739 3.469656 13 C 3.282664 4.356650 2.974074 10.027453 4.252447 14 C 4.606999 5.853982 2.479453 10.053549 5.703582 15 C 5.700234 6.844388 3.167944 10.355510 6.711070 16 C 4.724341 6.414001 1.300721 8.886790 5.983586 17 C 6.065106 8.057226 2.307928 7.753767 7.382682 18 C 5.265433 7.373972 1.381142 6.861435 6.570162 19 C 8.260998 10.415320 6.489955 1.157538 9.133035 20 C 5.649316 7.878241 2.466404 5.387165 6.875816 21 C 6.560151 8.810360 3.730927 4.830874 7.750907 22 C 7.282481 9.536659 4.876413 3.507835 8.368228 23 C 7.200826 9.415398 5.083658 2.596174 8.190296 24 C 6.378899 8.546196 4.250992 3.510431 7.362660 25 C 5.547874 7.735264 2.869658 4.834082 6.661101 26 C 3.987744 4.264527 4.440459 11.389599 4.582985 27 C 4.332512 4.299988 5.227956 11.612547 4.652974 28 C 5.402570 4.840030 6.576728 12.943882 5.477666 29 C 6.096975 5.319717 7.230975 14.001168 6.166654 30 C 5.857401 5.286995 6.687479 13.824792 6.113161 31 C 4.870273 4.779162 5.350016 12.580569 5.370569 32 H 2.098774 2.151100 6.358188 9.699374 1.080449 33 H 3.230766 2.148938 6.126429 12.281240 3.148186 34 H 3.150513 4.899675 2.014181 8.194384 4.260286 35 H 5.106711 6.113583 3.321535 10.946374 6.145231 36 H 6.940891 8.957805 3.350043 7.703746 8.247754 37 H 6.925683 9.130263 4.066796 5.637160 8.143780 38 H 8.114093 10.352551 5.836258 3.484154 9.172018 39 H 6.637178 8.692307 4.894429 3.489060 7.497002 40 H 5.131505 7.207642 2.519781 5.651058 6.214410 41 H 4.121581 4.356228 4.998773 10.840700 4.443321 42 H 7.034651 6.027885 8.306540 15.012993 6.976941 43 H 6.654318 5.975673 7.432194 14.712758 6.891118 44 H 3.260158 3.978139 4.038433 10.910314 4.128314 45 H 2.507685 4.192817 2.725457 9.139228 3.744963 46 H 5.566469 6.846311 2.972435 9.619698 6.560273 47 H 6.612983 7.848084 3.467469 10.531964 7.687565 48 H 6.029047 6.828490 4.172801 11.314957 6.890309 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956347 2.519631 1.506444 2.483366 17 C 7.213108 4.762195 4.813487 3.913986 4.678859 18 C 6.667166 4.353032 4.272871 3.670875 4.347058 19 C 10.385720 8.933527 8.947004 8.926927 9.259614 20 C 7.386349 5.330582 5.292679 4.938316 5.478903 21 C 8.372708 6.360320 6.527316 6.144202 6.769029 22 C 9.256058 7.441145 7.598465 7.344072 7.883131 23 C 9.257081 7.635343 7.636894 7.540428 7.922606 24 C 8.374816 6.804566 6.617292 6.602955 6.862140 25 C 7.393745 5.607275 5.359722 5.239838 5.551377 26 C 3.205041 2.505160 1.524030 2.531367 3.009604 27 C 3.569671 3.563509 2.535950 3.625588 3.681193 28 C 4.204111 4.693593 3.806596 4.771750 4.692902 29 C 4.523415 5.049162 4.346903 5.122644 5.146824 30 C 4.235857 4.365414 3.842878 4.415226 4.688505 31 C 3.582362 3.090258 2.554042 3.111854 3.648936 32 H 3.129744 4.454817 5.178716 6.607735 7.554656 33 H 1.081590 2.861299 3.526454 4.816835 5.837207 34 H 4.286260 2.623747 1.931511 2.535158 3.104349 35 H 4.894161 2.767990 2.165905 1.093312 2.160811 36 H 8.138249 5.720008 5.871742 4.950027 5.679511 37 H 8.608116 6.503324 6.806539 6.303171 7.046142 38 H 10.094321 8.299873 8.557973 8.275945 8.865300 39 H 8.629235 7.271626 6.968809 7.084550 7.205223 40 H 6.840925 5.127894 4.648361 4.614640 4.772293 41 H 3.862411 3.811516 2.736678 3.877046 3.824734 42 H 5.346664 6.093769 5.429759 6.175059 6.117200 43 H 4.899800 5.042318 4.687668 5.084944 5.405500 44 H 2.747930 1.091580 2.187542 2.818088 4.240466 45 H 3.314351 1.091654 2.179216 2.761391 4.184373 46 H 5.982377 4.193079 2.765706 2.163124 1.091755 47 H 6.787216 4.713365 3.502532 2.171118 1.092226 48 H 5.787527 4.240468 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486658 3.723963 1.399860 26 C 3.861347 6.237159 5.763762 10.335507 6.785592 27 C 4.890113 7.258674 6.596398 10.621773 7.433174 28 C 6.140460 8.542986 7.946294 11.971174 8.814873 29 C 6.575291 8.973354 8.565769 12.989023 9.583417 30 C 5.852851 8.173772 7.947285 12.763692 9.096322 31 C 4.503858 6.807987 6.584596 11.500518 7.753972 32 H 6.773956 7.998805 7.095089 8.946461 7.191474 33 H 5.693388 7.603777 7.196349 11.290277 8.066549 34 H 2.520432 4.276874 3.260451 7.141408 3.854670 35 H 2.120299 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737760 2.724223 4.589513 2.159782 38 H 6.862662 5.071586 4.650640 2.671212 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773059 4.023579 2.683424 4.600162 2.149239 41 H 4.929688 7.190510 6.351825 9.893574 7.003714 42 H 7.640946 10.040316 9.644300 14.015379 10.657400 43 H 6.484588 8.710022 8.627451 13.633681 9.850299 44 H 3.350847 5.077131 4.945555 9.820731 6.065268 45 H 2.564656 3.917610 3.498754 8.054222 4.423643 46 H 2.756092 4.794459 4.178831 8.560472 5.074226 47 H 2.696595 4.495744 4.397931 9.428041 5.583083 48 H 3.437422 5.712140 5.401733 10.235146 6.524632 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042886 9.093787 9.061962 7.971374 6.754740 27 C 8.751021 9.672303 9.444919 8.241377 7.146412 28 C 10.132821 11.058620 10.814650 9.593392 8.518191 29 C 10.859753 11.884548 11.769897 10.607433 9.452325 30 C 10.304327 11.425935 11.472133 10.405705 9.165789 31 C 8.940041 10.082325 10.183056 9.164763 7.896100 32 H 7.982294 8.432876 8.146368 7.365812 6.854343 33 H 9.077820 10.047909 10.109734 9.213206 8.150547 34 H 5.174313 6.057490 5.889050 4.773850 3.597150 35 H 6.796320 8.068480 8.396099 7.547153 6.170821 36 H 2.925989 4.245394 5.259718 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343121 9.149834 8.788606 7.530024 6.536128 42 H 11.939413 12.954793 12.814477 11.632918 10.497729 43 H 11.007507 12.181123 12.313531 11.296719 10.024927 44 H 7.008686 8.169670 8.492702 7.736813 6.502469 45 H 5.355988 6.449636 6.740565 6.029480 4.845856 46 H 6.431644 7.416993 7.286514 6.129575 4.898057 47 H 6.784145 7.936641 8.077174 7.109199 5.797253 48 H 7.829238 8.930214 8.920998 7.809500 6.527304 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485317 6.280362 7.059671 7.113785 33 H 3.026883 3.487303 3.855215 3.856306 3.435121 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739970 4.020297 4.968253 5.018359 4.062287 36 H 7.287988 8.332388 9.610018 10.006607 9.160404 37 H 8.325705 9.172162 10.535241 11.145486 10.466490 38 H 10.066364 10.689628 12.075824 12.870019 12.364821 39 H 8.212264 8.300872 9.605848 10.714772 10.652811 40 H 5.947443 6.223861 7.576563 8.563073 8.369582 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950438 4.019818 45 H 3.456556 4.470872 5.687097 6.109394 5.412458 46 H 3.350333 3.701529 4.811685 5.527917 5.299268 47 H 4.010482 4.736435 5.665496 5.999401 5.443904 48 H 2.669619 3.181065 3.946565 4.291782 3.922663 31 32 33 34 35 31 C 0.000000 32 H 6.409395 0.000000 33 H 2.986500 4.162658 0.000000 34 H 4.436317 4.886854 4.869246 0.000000 35 H 2.792340 7.124762 4.744673 3.536192 0.000000 36 H 7.799146 8.818180 8.532586 5.316175 5.198979 37 H 9.084506 8.445265 9.244991 5.701570 6.801166 38 H 11.008109 9.197422 10.888859 7.080183 8.937886 39 H 9.483514 7.405365 9.496193 5.052359 8.091737 40 H 7.155485 6.468812 7.561504 2.809120 5.629089 41 H 3.371488 5.128935 4.060112 3.180576 4.515074 42 H 3.388359 7.822325 4.617702 6.935595 6.025898 43 H 2.133850 7.911372 3.967267 6.558013 4.529552 44 H 2.788527 5.163079 2.713082 3.618786 2.592110 45 H 4.095023 4.590955 3.806555 2.511061 3.091585 46 H 4.293517 7.293230 6.157314 2.655527 3.062373 47 H 4.447101 8.529562 6.765455 3.931331 2.517693 48 H 3.119447 7.773437 5.643899 3.749557 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309663 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747395 4.295793 4.958643 2.481678 0.000000 41 H 8.267229 8.877215 10.190176 7.484695 5.566191 42 H 11.068918 12.228619 13.944410 11.701702 9.589315 43 H 9.644333 11.083460 13.086456 11.598478 9.273442 44 H 5.964848 7.004224 8.971384 8.267058 6.075251 45 H 4.824988 5.460572 7.270229 6.604293 4.538363 46 H 5.807140 6.867415 8.445318 6.357562 4.010949 47 H 5.388811 6.974147 8.871877 7.525306 5.128684 48 H 6.710657 8.108239 9.922742 8.075987 5.683238 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492622 0.000000 45 H 4.550986 7.164390 6.059837 1.779224 0.000000 46 H 3.530344 6.492406 6.135809 4.755698 4.369864 47 H 4.901909 6.921628 6.028563 4.926374 4.844849 48 H 3.519741 5.195815 4.634690 4.446659 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923672896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000017 0.000012 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2924 2750. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1360 733. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000153 -0.000004343 -0.000002095 2 9 -0.000001168 -0.000001803 -0.000000514 3 9 0.000001902 0.000004324 0.000001553 4 8 0.000000740 0.000001351 0.000000420 5 7 -0.000002741 0.000000859 0.000001703 6 7 -0.000003207 0.000002196 0.000001817 7 7 -0.000003818 0.000003224 0.000002897 8 7 0.000000759 -0.000001134 -0.000000897 9 7 0.000001213 0.000001571 0.000000382 10 6 -0.000003770 0.000003119 0.000002638 11 6 -0.000003470 0.000001715 0.000001953 12 6 -0.000001863 -0.000000160 0.000000447 13 6 -0.000000022 -0.000000149 -0.000000042 14 6 0.000000855 -0.000001452 -0.000001063 15 6 0.000002810 -0.000001179 -0.000001478 16 6 0.000000827 -0.000002285 -0.000001194 17 6 -0.000000055 -0.000003921 -0.000001923 18 6 0.000000465 -0.000002221 -0.000001382 19 6 0.000000832 0.000000987 -0.000000103 20 6 0.000000556 -0.000001446 -0.000000882 21 6 -0.000000159 -0.000002310 -0.000000906 22 6 0.000000101 -0.000001559 -0.000000801 23 6 0.000001040 0.000000044 -0.000000169 24 6 0.000001657 0.000000932 0.000000182 25 6 0.000001561 0.000000146 -0.000000417 26 6 0.000000215 0.000000669 0.000000231 27 6 0.000000958 0.000002232 0.000000832 28 6 0.000001292 0.000002798 0.000000919 29 6 0.000000559 0.000001861 0.000000772 30 6 -0.000000237 0.000000301 0.000000241 31 6 -0.000000343 -0.000000288 -0.000000063 32 1 -0.000004065 0.000004171 0.000003300 33 1 -0.000003539 0.000001349 0.000001636 34 1 0.000000688 0.000000812 0.000000229 35 1 0.000000329 -0.000002425 -0.000001294 36 1 -0.000000297 -0.000004859 -0.000002315 37 1 -0.000000920 -0.000003485 -0.000001430 38 1 -0.000000615 -0.000002111 -0.000000893 39 1 0.000002301 0.000002205 0.000000314 40 1 0.000002052 0.000000789 -0.000000271 41 1 0.000001508 0.000002996 0.000001017 42 1 0.000000743 0.000002366 0.000000917 43 1 -0.000000700 -0.000000502 -0.000000028 44 1 -0.000002638 -0.000001273 0.000000208 45 1 -0.000002176 -0.000000913 0.000000229 46 1 0.000003426 -0.000000199 -0.000001155 47 1 0.000003489 -0.000002252 -0.000002191 48 1 0.000003078 -0.000000750 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004859 RMS 0.000001841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000106 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 17 112 DE= -3.82D-11 DEPred=-1.07D-11 R= 3.56D+00 Trust test= 3.56D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00276 0.00348 0.00421 0.00712 Eigenvalues --- 0.01001 0.01118 0.01287 0.01423 0.01645 Eigenvalues --- 0.01732 0.01829 0.01945 0.02100 0.02107 Eigenvalues --- 0.02153 0.02161 0.02192 0.02202 0.02204 Eigenvalues --- 0.02208 0.02222 0.02229 0.02235 0.02240 Eigenvalues --- 0.02256 0.02268 0.02277 0.02301 0.02465 Eigenvalues --- 0.02492 0.02844 0.03167 0.03621 0.04530 Eigenvalues --- 0.04995 0.05161 0.05447 0.05582 0.05678 Eigenvalues --- 0.05861 0.05981 0.06473 0.07025 0.07548 Eigenvalues --- 0.08117 0.08271 0.08945 0.09785 0.12817 Eigenvalues --- 0.15429 0.15566 0.15952 0.15982 0.15992 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16041 0.16063 0.16173 0.16937 0.17627 Eigenvalues --- 0.18940 0.20473 0.21892 0.22046 0.22290 Eigenvalues --- 0.22810 0.23052 0.23479 0.23823 0.24429 Eigenvalues --- 0.24687 0.24897 0.24951 0.24986 0.25003 Eigenvalues --- 0.25266 0.25842 0.26408 0.27203 0.28234 Eigenvalues --- 0.29265 0.29442 0.30127 0.31082 0.32748 Eigenvalues --- 0.33355 0.33856 0.34468 0.34588 0.34655 Eigenvalues --- 0.34755 0.34982 0.35105 0.35423 0.35493 Eigenvalues --- 0.35536 0.35556 0.35583 0.35629 0.35728 Eigenvalues --- 0.35785 0.36027 0.36332 0.37012 0.37960 Eigenvalues --- 0.38508 0.39626 0.40557 0.42557 0.42813 Eigenvalues --- 0.43452 0.44167 0.45815 0.46099 0.46735 Eigenvalues --- 0.47008 0.47267 0.47580 0.47790 0.48076 Eigenvalues --- 0.48334 0.49916 0.50592 0.51125 0.53150 Eigenvalues --- 0.53379 0.54304 0.54786 0.57719 0.60332 Eigenvalues --- 0.64764 0.70298 1.30078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.76606881D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21398 0.78602 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 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 0.00000 -0.00000 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0.00000 0.00000 3.13900 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 -0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 -0.00000 0.00000 -3.10787 D102 0.02456 0.00000 0.00000 -0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 -0.00000 0.00000 -0.00054 D104 3.13189 0.00000 0.00000 -0.00000 0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.941203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963167 7.935169 6.652507 2 9 0 -2.032120 10.792582 2.892836 3 9 0 2.331526 9.568304 -0.072467 4 8 0 1.107683 8.410885 4.417650 5 7 0 1.139602 11.153860 5.063908 6 7 0 2.169599 10.877912 5.888367 7 7 0 2.735993 12.511848 4.433114 8 7 0 -0.479090 7.355689 6.488460 9 7 0 3.707056 4.240177 12.055737 10 6 0 3.099839 11.716720 5.474169 11 6 0 1.497560 12.123466 4.200606 12 6 0 -0.086616 10.387385 5.130826 13 6 0 -0.046796 9.169960 4.171860 14 6 0 -1.327761 8.298846 4.358225 15 6 0 -1.293960 7.069436 3.440514 16 6 0 -1.458096 7.853050 5.791282 17 6 0 -2.195132 7.250797 8.028177 18 6 0 -0.874519 7.014102 7.766939 19 6 0 2.935994 4.712654 11.333157 20 6 0 0.108774 6.431314 8.698232 21 6 0 -0.140783 6.387425 10.075637 22 6 0 0.780811 5.822366 10.942782 23 6 0 1.975721 5.298453 10.436278 24 6 0 2.241156 5.346128 9.063893 25 6 0 1.310404 5.910251 8.204080 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164451 9.370394 1.952909 28 6 0 1.249238 9.868022 0.661422 29 6 0 0.262428 10.663482 0.101315 30 6 0 -0.854616 10.967662 0.872859 31 6 0 -0.938851 10.468371 2.161512 32 1 0 4.072616 11.761358 5.942231 33 1 0 0.829895 12.506544 3.440796 34 1 0 1.008736 8.009115 5.298369 35 1 0 -2.196731 8.914571 4.111028 36 1 0 -2.751931 7.043145 8.929627 37 1 0 -1.053431 6.814247 10.477923 38 1 0 0.587606 5.791363 12.009055 39 1 0 3.170268 4.940193 8.680033 40 1 0 1.505438 5.945604 7.138538 41 1 0 1.961427 8.760573 2.358343 42 1 0 0.373061 11.032142 -0.911276 43 1 0 -1.659543 11.585404 0.492334 44 1 0 -0.930269 11.037349 4.891359 45 1 0 -0.179712 10.045050 6.163225 46 1 0 -0.401039 6.477162 3.649877 47 1 0 -2.177318 6.448397 3.604669 48 1 0 -1.274202 7.375596 2.392152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813189 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668267 4.225624 4.795681 0.000000 5 N 5.451269 3.860556 5.506089 2.818258 0.000000 6 N 5.965646 5.160904 6.105148 3.062172 1.347877 7 N 7.638856 5.297475 5.397064 4.412429 2.188721 8 N 2.556041 5.210820 7.472683 2.814168 4.367564 9 N 9.345573 12.642425 13.318196 9.082507 10.162505 10 C 7.242144 5.818447 5.997596 4.001683 2.080302 11 C 6.591793 3.992513 5.048119 3.739301 1.346685 12 C 4.074730 2.992954 5.795910 2.416925 1.447609 13 C 4.022877 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884975 2.438744 3.838876 15 C 3.721915 3.834924 5.632896 2.919274 5.023957 16 C 1.735999 4.167894 7.189359 2.963320 4.262916 17 C 1.717763 6.240396 9.564617 5.028946 5.928005 18 C 2.540231 6.274857 8.846409 4.134956 5.338600 19 C 8.191043 11.527649 12.410921 8.052569 9.166222 20 C 3.985398 7.570120 9.576351 4.820779 6.047591 21 C 4.698849 8.635693 10.918530 6.137253 7.033897 22 C 6.073530 9.870018 11.737652 7.027420 7.944477 23 C 6.757352 10.156365 11.348654 6.831150 7.990447 24 C 6.293083 9.273979 10.065188 5.680235 7.137440 25 C 4.977056 7.951034 9.106331 4.542171 6.114351 26 C 5.237168 2.370959 3.619282 2.352255 2.969695 27 C 6.417424 3.622727 2.345928 2.645530 3.586040 28 C 7.574522 4.074474 1.341556 4.031444 4.587732 29 C 7.795272 3.615827 2.347506 4.941598 5.063322 30 C 6.859033 2.344670 3.606016 4.790957 4.645048 31 C 5.539315 1.354691 4.061545 3.675827 3.635074 32 H 8.040303 6.892398 6.634566 4.726611 3.121391 33 H 6.752769 3.380689 4.819872 4.219696 2.135455 34 H 4.197044 4.772954 5.746888 0.973076 3.156187 35 H 2.829447 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142776 10.642164 6.093051 6.854618 37 H 4.420109 8.620819 11.417245 6.629221 7.276894 38 H 6.774695 10.722901 12.777703 8.047472 8.791822 39 H 7.120377 9.736886 9.936255 5.870935 7.470584 40 H 4.915590 7.350748 8.112025 3.693108 5.618171 41 H 6.585801 4.512556 2.588095 2.256525 3.704497 42 H 8.827938 4.507056 2.584959 5.983988 6.025382 43 H 7.278145 2.555346 4.507364 5.757015 5.377800 44 H 4.105830 2.295230 6.118575 3.357970 2.080315 45 H 3.526842 3.832188 6.739248 2.715680 2.044149 46 H 4.207858 4.675081 5.556790 2.570019 5.122944 47 H 3.481001 4.404512 6.601880 3.911972 5.939083 48 H 4.616964 3.535664 4.887084 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447665 6.414607 0.000000 9 N 9.190199 11.290167 7.630519 0.000000 10 C 1.319282 1.359562 5.732025 9.979201 0.000000 11 C 2.202630 1.318566 5.645628 11.345978 2.086793 12 C 2.430019 3.601009 3.344904 10.006723 3.469656 13 C 3.282666 4.356648 2.974070 10.027447 4.252447 14 C 4.606999 5.853980 2.479454 10.053551 5.703581 15 C 5.700237 6.844386 3.167953 10.355527 6.711070 16 C 4.724339 6.414000 1.300721 8.886790 5.983584 17 C 6.065116 8.057241 2.307928 7.753767 7.382692 18 C 5.265426 7.373967 1.381142 6.861435 6.570155 19 C 8.260963 10.415278 6.489955 1.157538 9.132991 20 C 5.649299 7.878224 2.466404 5.387165 6.875796 21 C 6.560150 8.810361 3.730928 4.830874 7.750904 22 C 7.282472 9.536649 4.876414 3.507834 8.368215 23 C 7.200795 9.415363 5.083659 2.596174 8.190257 24 C 6.378850 8.546140 4.250992 3.510431 7.362601 25 C 5.547828 7.735216 2.869658 4.834082 6.661049 26 C 3.987752 4.264528 4.440456 11.389593 4.582991 27 C 4.332524 4.299988 5.227953 11.612541 4.652983 28 C 5.402582 4.840033 6.576725 12.943876 5.477677 29 C 6.096986 5.319724 7.230972 14.001161 6.166666 30 C 5.857410 5.287004 6.687477 13.824785 6.113171 31 C 4.870280 4.779168 5.350014 12.580562 5.370576 32 H 2.098774 2.151100 6.358169 9.699317 1.080449 33 H 3.230766 2.148938 6.126419 12.281209 3.148186 34 H 3.150507 4.899662 2.014177 8.194379 4.260276 35 H 5.106709 6.113584 3.321534 10.946373 6.145230 36 H 6.940905 8.957826 3.350043 7.703747 8.247770 37 H 6.925700 9.130285 4.066798 5.637160 8.143798 38 H 8.114093 10.352553 5.836259 3.484154 9.172017 39 H 6.637112 8.692231 4.894429 3.489060 7.496922 40 H 5.131442 7.207575 2.519780 5.651058 6.214339 41 H 4.121593 4.356224 4.998769 10.840695 4.443327 42 H 7.034663 6.027893 8.306538 15.012986 6.976954 43 H 6.654325 5.975683 7.432193 14.712751 6.891128 44 H 3.260157 3.978141 4.038430 10.910300 4.128315 45 H 2.507682 4.192817 2.725448 9.139213 3.744962 46 H 5.566472 6.846303 2.972450 9.619721 6.560271 47 H 6.612984 7.848081 3.467478 10.531982 7.687564 48 H 6.029055 6.828490 4.172809 11.314975 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956351 2.519632 1.506445 2.483365 17 C 7.213125 4.762212 4.813493 3.913986 4.678852 18 C 6.667165 4.353035 4.272872 3.670875 4.347061 19 C 10.385688 8.933512 8.946998 8.926929 9.259629 20 C 7.386337 5.330578 5.292677 4.938317 5.478911 21 C 8.372713 6.360327 6.527320 6.144204 6.769033 22 C 9.256054 7.441146 7.598467 7.344074 7.883139 23 C 9.257054 7.635331 7.636889 7.540430 7.922620 24 C 8.374772 6.804543 6.617280 6.602956 6.862159 25 C 7.393705 5.607253 5.359710 5.239839 5.551395 26 C 3.205039 2.505160 1.524030 2.531367 3.009601 27 C 3.569665 3.563510 2.535950 3.625587 3.681190 28 C 4.204107 4.693594 3.806596 4.771750 4.692898 29 C 4.523415 5.049163 4.346903 5.122644 5.146820 30 C 4.235861 4.365413 3.842878 4.415226 4.688500 31 C 3.582365 3.090258 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178717 6.607733 7.554658 33 H 1.081590 2.861299 3.526448 4.816833 5.837200 34 H 4.286248 2.623745 1.931511 2.535160 3.104357 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138272 5.720029 5.871749 4.950027 5.679501 37 H 8.608140 6.503344 6.806550 6.303174 7.046141 38 H 10.094326 8.299880 8.557979 8.275947 8.865306 39 H 8.629174 7.271593 6.968792 7.084550 7.205246 40 H 6.840869 5.127861 4.648341 4.614640 4.772316 41 H 3.862403 3.811517 2.736678 3.877045 3.824733 42 H 5.346665 6.093769 5.429759 6.175058 6.117195 43 H 4.899806 5.042317 4.687669 5.084944 5.405495 44 H 2.747934 1.091580 2.187542 2.818090 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982368 4.193080 2.765704 2.163124 1.091755 47 H 6.787214 4.713365 3.502533 2.171118 1.092226 48 H 5.787525 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937725 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763762 10.335502 6.785590 27 C 4.890112 7.258676 6.596397 10.621768 7.433172 28 C 6.140459 8.542988 7.946293 11.971169 8.814871 29 C 6.575291 8.973358 8.565769 12.989017 9.583415 30 C 5.852853 8.173778 7.947287 12.763686 9.096320 31 C 4.503860 6.807994 6.584597 11.500512 7.753971 32 H 6.773952 7.998812 7.095079 8.946408 7.191450 33 H 5.693391 7.603797 7.196350 11.290249 8.066541 34 H 2.520432 4.276876 3.260450 7.141403 3.854667 35 H 2.120298 4.255844 4.327322 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023581 2.683425 4.600161 2.149240 41 H 4.929687 7.190510 6.351824 9.893569 7.003711 42 H 7.640946 10.040319 9.644300 14.015374 10.657398 43 H 6.484590 8.710029 8.627453 13.633675 9.850298 44 H 3.350854 5.077153 4.945562 9.820718 6.065267 45 H 2.564658 3.917628 3.498757 8.054208 4.423638 46 H 2.756094 4.794454 4.178838 8.560495 5.074239 47 H 2.696592 4.495730 4.397931 9.428058 5.583090 48 H 3.437422 5.712133 5.401736 10.235163 6.524641 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093789 9.061958 7.971363 6.754730 27 C 8.751026 9.672306 9.444915 8.241366 7.146400 28 C 10.132826 11.058622 10.814646 9.593381 8.518180 29 C 10.859757 11.884550 11.769892 10.607423 9.452315 30 C 10.304331 11.425937 11.472128 10.405695 9.165780 31 C 8.940045 10.082327 10.183051 9.164752 7.896090 32 H 7.982288 8.432859 8.146322 7.365744 6.854285 33 H 9.077827 10.047907 10.109711 9.213166 8.150512 34 H 5.174317 6.057492 5.889045 4.773838 3.597136 35 H 6.796319 8.068479 8.396098 7.547152 6.170820 36 H 2.925988 4.245393 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343126 9.149837 8.788602 7.530012 6.536116 42 H 11.939418 12.954796 12.814472 11.632908 10.497719 43 H 11.007512 12.181125 12.313526 11.296709 10.024918 44 H 7.008696 8.169674 8.492693 7.736793 6.502451 45 H 5.355996 6.449638 6.740553 6.029456 4.845833 46 H 6.431654 7.417007 7.286534 6.129601 4.898081 47 H 6.784144 7.936646 8.077189 7.109222 5.797274 48 H 7.829244 8.930223 8.921014 7.809520 6.527322 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554552 5.485328 6.280377 7.059686 7.113797 33 H 3.026875 3.487288 3.855200 3.856297 3.435119 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287994 8.332391 9.610021 10.006612 9.160412 37 H 8.325716 9.172173 10.535252 11.145496 10.466501 38 H 10.066369 10.689634 12.075831 12.870025 12.364826 39 H 8.212247 8.300855 9.605831 10.714755 10.652795 40 H 5.947425 6.223842 7.576545 8.563057 8.369567 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019816 45 H 3.456556 4.470872 5.687098 6.109394 5.412456 46 H 3.350326 3.701520 4.811675 5.527907 5.299259 47 H 4.010481 4.736433 5.665495 5.999399 5.443903 48 H 2.669618 3.181066 3.946564 4.291778 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409404 0.000000 33 H 2.986500 4.162658 0.000000 34 H 4.436317 4.886844 4.869233 0.000000 35 H 2.792341 7.124761 4.744676 3.536192 0.000000 36 H 7.799155 8.818192 8.532612 5.316178 5.198979 37 H 9.084517 8.445280 9.245016 5.701580 6.801166 38 H 11.008114 9.197417 10.888867 7.080189 8.937885 39 H 9.483498 7.405274 9.496137 5.052341 8.091735 40 H 7.155470 6.468736 7.561454 2.809094 5.629088 41 H 3.371488 5.128946 4.060095 3.180576 4.515075 42 H 3.388359 7.822342 4.617693 6.935595 6.025900 43 H 2.133850 7.911384 3.967270 6.558013 4.529554 44 H 2.788526 5.163079 2.713087 3.618784 2.592109 45 H 4.095022 4.590953 3.806558 2.511059 3.091579 46 H 4.293509 7.293230 6.157302 2.655537 3.062373 47 H 4.447100 8.529562 6.765451 3.931336 2.517695 48 H 3.119441 7.773445 5.643892 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267230 8.877226 10.190183 7.484676 5.566169 42 H 11.068923 12.228630 13.944416 11.701685 9.589299 43 H 9.644343 11.083470 13.086461 11.598462 9.273428 44 H 5.964875 7.004246 8.971394 8.267029 6.075224 45 H 4.825010 5.460594 7.270237 6.604260 4.538328 46 H 5.807133 6.867420 8.445330 6.357593 4.010980 47 H 5.388792 6.974137 8.871877 7.525336 5.128715 48 H 6.710647 8.108240 9.922749 8.076011 5.683260 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530336 6.492395 6.135800 4.755698 4.369866 47 H 4.901908 6.921626 6.028562 4.926376 4.844848 48 H 3.519745 5.195810 4.634682 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925231829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000009 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2232 1238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2662 49. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000037 -0.000004251 -0.000002107 2 9 -0.000001173 -0.000001823 -0.000000539 3 9 0.000001960 0.000004338 0.000001530 4 8 0.000000718 0.000001290 0.000000391 5 7 -0.000002832 0.000001119 0.000001327 6 7 -0.000002947 0.000001913 0.000001967 7 7 -0.000004153 0.000003169 0.000002801 8 7 0.000000778 -0.000001353 -0.000000907 9 7 0.000001227 0.000001498 0.000000404 10 6 -0.000003704 0.000003232 0.000002746 11 6 -0.000003422 0.000001854 0.000001962 12 6 -0.000002008 -0.000000381 0.000000436 13 6 0.000000003 -0.000000014 0.000000034 14 6 0.000000875 -0.000001525 -0.000001025 15 6 0.000002827 -0.000001164 -0.000001468 16 6 0.000000537 -0.000002175 -0.000001331 17 6 0.000000012 -0.000003852 -0.000001907 18 6 0.000000417 -0.000002263 -0.000001175 19 6 0.000000983 0.000000947 0.000000023 20 6 0.000000568 -0.000001429 -0.000000910 21 6 -0.000000166 -0.000002214 -0.000001027 22 6 0.000000027 -0.000001473 -0.000000717 23 6 0.000000941 0.000000072 -0.000000187 24 6 0.000001620 0.000000889 -0.000000049 25 6 0.000001494 0.000000117 -0.000000390 26 6 0.000000242 0.000000681 0.000000247 27 6 0.000001024 0.000002251 0.000000785 28 6 0.000001190 0.000002808 0.000001005 29 6 0.000000573 0.000001859 0.000000743 30 6 -0.000000211 0.000000280 0.000000197 31 6 -0.000000359 -0.000000287 -0.000000027 32 1 -0.000004047 0.000004168 0.000003322 33 1 -0.000003446 0.000001283 0.000001768 34 1 0.000000701 0.000000840 0.000000198 35 1 0.000000329 -0.000002469 -0.000001301 36 1 -0.000000262 -0.000004841 -0.000002303 37 1 -0.000000881 -0.000003422 -0.000001414 38 1 -0.000000580 -0.000002068 -0.000000851 39 1 0.000002312 0.000002117 0.000000315 40 1 0.000002033 0.000000742 -0.000000273 41 1 0.000001502 0.000003021 0.000001023 42 1 0.000000735 0.000002358 0.000000933 43 1 -0.000000717 -0.000000520 -0.000000029 44 1 -0.000002588 -0.000001276 0.000000193 45 1 -0.000002184 -0.000000848 0.000000280 46 1 0.000003430 -0.000000203 -0.000001160 47 1 0.000003491 -0.000002238 -0.000002196 48 1 0.000003093 -0.000000760 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004841 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000032 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 17 113 DE= -2.86D-11 DEPred=-4.94D-11 R= 5.80D-01 Trust test= 5.80D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00218 0.00291 0.00369 0.00414 0.00709 Eigenvalues --- 0.01009 0.01080 0.01288 0.01430 0.01644 Eigenvalues --- 0.01716 0.01830 0.01943 0.02101 0.02113 Eigenvalues --- 0.02154 0.02161 0.02192 0.02201 0.02203 Eigenvalues --- 0.02210 0.02223 0.02230 0.02232 0.02240 Eigenvalues --- 0.02262 0.02266 0.02281 0.02292 0.02471 Eigenvalues --- 0.02490 0.02840 0.03183 0.03625 0.04587 Eigenvalues --- 0.04944 0.05256 0.05347 0.05572 0.05678 Eigenvalues --- 0.05958 0.06127 0.06465 0.06956 0.07249 Eigenvalues --- 0.08115 0.08267 0.08772 0.09786 0.12720 Eigenvalues --- 0.15152 0.15378 0.15928 0.15963 0.15991 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16037 0.16040 0.16137 0.16882 0.17646 Eigenvalues --- 0.18936 0.20339 0.21705 0.22000 0.22167 Eigenvalues --- 0.22779 0.23023 0.23473 0.23797 0.24364 Eigenvalues --- 0.24662 0.24849 0.24946 0.24963 0.24993 Eigenvalues --- 0.25279 0.25813 0.26183 0.27163 0.27814 Eigenvalues --- 0.28913 0.29279 0.29486 0.30884 0.32629 Eigenvalues --- 0.33251 0.33576 0.34280 0.34564 0.34596 Eigenvalues --- 0.34748 0.34803 0.34987 0.35399 0.35491 Eigenvalues --- 0.35520 0.35549 0.35576 0.35611 0.35713 Eigenvalues --- 0.35751 0.35969 0.36278 0.36431 0.37565 Eigenvalues --- 0.38577 0.39438 0.40529 0.42519 0.42693 Eigenvalues --- 0.43343 0.43764 0.45784 0.45845 0.46703 Eigenvalues --- 0.46977 0.47224 0.47585 0.47616 0.48052 Eigenvalues --- 0.48182 0.49218 0.50039 0.51087 0.53035 Eigenvalues --- 0.53096 0.54018 0.54747 0.57523 0.60227 Eigenvalues --- 0.64707 0.68278 1.29778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.10120143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79360 0.20640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 -0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 -0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 -0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 -0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 -0.00000 0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 0.00000 2.10670 A5 2.26011 -0.00000 -0.00000 0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 0.00000 1.78658 A8 1.95544 0.00000 -0.00000 0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 -0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 -0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 -0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 0.00000 1.94491 A16 1.90632 -0.00000 -0.00000 0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 0.00000 1.91870 A20 1.90528 0.00000 -0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 -0.00000 0.00000 0.00000 1.93102 A23 1.86515 -0.00000 -0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 -0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 -0.00000 0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 0.00000 1.91555 A34 1.92607 0.00000 -0.00000 0.00000 -0.00000 1.92607 A35 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 0.00000 -0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 0.00000 -0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 -0.00000 0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 0.00000 -0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08462 0.00000 -0.00000 -0.00000 -0.00000 2.08462 A47 2.20444 0.00000 -0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 0.00000 -0.00000 0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 0.00000 -0.00000 0.00000 2.08113 A51 2.10560 -0.00000 -0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 0.00000 -0.00000 0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 -0.00000 0.00000 0.00000 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-0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 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=-3.182864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963164 7.935177 6.652510 2 9 0 -2.032121 10.792579 2.892834 3 9 0 2.331530 9.568306 -0.072465 4 8 0 1.107684 8.410887 4.417651 5 7 0 1.139599 11.153863 5.063907 6 7 0 2.169597 10.877918 5.888364 7 7 0 2.735986 12.511855 4.433112 8 7 0 -0.479090 7.355687 6.488460 9 7 0 3.707053 4.240166 12.055735 10 6 0 3.099835 11.716728 5.474166 11 6 0 1.497554 12.123470 4.200604 12 6 0 -0.086618 10.387386 5.130826 13 6 0 -0.046796 9.169961 4.171861 14 6 0 -1.327760 8.298845 4.358225 15 6 0 -1.293955 7.069434 3.440516 16 6 0 -1.458094 7.853051 5.791283 17 6 0 -2.195130 7.250805 8.028180 18 6 0 -0.874518 7.014104 7.766940 19 6 0 2.935991 4.712645 11.333155 20 6 0 0.108775 6.431313 8.698233 21 6 0 -0.140780 6.387428 10.075638 22 6 0 0.780813 5.822366 10.942782 23 6 0 1.975719 5.298447 10.436277 24 6 0 2.241152 5.346118 9.063892 25 6 0 1.310401 5.910244 8.204079 26 6 0 0.049445 9.668487 2.734893 27 6 0 1.164453 9.370395 1.952910 28 6 0 1.249240 9.868023 0.661423 29 6 0 0.262429 10.663481 0.101315 30 6 0 -0.854616 10.967659 0.872858 31 6 0 -0.938851 10.468369 2.161511 32 1 0 4.072613 11.761368 5.942228 33 1 0 0.829888 12.506547 3.440795 34 1 0 1.008737 8.009116 5.298370 35 1 0 -2.196730 8.914569 4.111026 36 1 0 -2.751928 7.043156 8.929631 37 1 0 -1.053425 6.814255 10.477925 38 1 0 0.587610 5.791366 12.009056 39 1 0 3.170261 4.940178 8.680031 40 1 0 1.505433 5.945594 7.138536 41 1 0 1.961430 8.760576 2.358345 42 1 0 0.373062 11.032141 -0.911277 43 1 0 -1.659544 11.585399 0.492331 44 1 0 -0.930271 11.037348 4.891358 45 1 0 -0.179712 10.045051 6.163225 46 1 0 -0.401035 6.477161 3.649881 47 1 0 -2.177313 6.448394 3.604671 48 1 0 -1.274197 7.375592 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813185 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668265 4.225624 4.795681 0.000000 5 N 5.451263 3.860556 5.506088 2.818259 0.000000 6 N 5.965642 5.160903 6.105145 3.062172 1.347877 7 N 7.638850 5.297473 5.397063 4.412431 2.188721 8 N 2.556041 5.210821 7.472684 2.814169 4.367567 9 N 9.345573 12.642428 13.318197 9.082508 10.162514 10 C 7.242139 5.818445 5.997593 4.001684 2.080302 11 C 6.591787 3.992511 5.048119 3.739303 1.346685 12 C 4.074723 2.992954 5.795909 2.416925 1.447609 13 C 4.022874 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721918 3.834925 5.632897 2.919274 5.023957 16 C 1.735999 4.167894 7.189360 2.963320 4.262915 17 C 1.717763 6.240393 9.564617 5.028945 5.928001 18 C 2.540231 6.274856 8.846409 4.134956 5.338601 19 C 8.191042 11.527651 12.410922 8.052570 9.166231 20 C 3.985398 7.570121 9.576351 4.820779 6.047595 21 C 4.698849 8.635693 10.918530 6.137252 7.033898 22 C 6.073530 9.870019 11.737651 7.027419 7.944480 23 C 6.757352 10.156367 11.348654 6.831151 7.990454 24 C 6.293083 9.273982 10.065190 5.680238 7.137450 25 C 4.977056 7.951036 9.106333 4.542174 6.114360 26 C 5.237166 2.370959 3.619282 2.352255 2.969694 27 C 6.417423 3.622727 2.345928 2.645530 3.586039 28 C 7.574522 4.074474 1.341556 4.031444 4.587730 29 C 7.795271 3.615827 2.347506 4.941598 5.063320 30 C 6.859031 2.344670 3.606016 4.790957 4.645046 31 C 5.539312 1.354691 4.061545 3.675827 3.635073 32 H 8.040298 6.892396 6.634562 4.726612 3.121391 33 H 6.752761 3.380687 4.819874 4.219698 2.135455 34 H 4.197042 4.772954 5.746888 0.973076 3.156189 35 H 2.829447 2.244551 6.199525 3.356615 4.129589 36 H 2.454710 7.142773 10.642164 6.093050 6.854613 37 H 4.420110 8.620818 11.417243 6.629219 7.276891 38 H 6.774695 10.722901 12.777702 8.047471 8.791823 39 H 7.120377 9.736890 9.936258 5.870939 7.470597 40 H 4.915589 7.350750 8.112029 3.693113 5.618184 41 H 6.585800 4.512556 2.588095 2.256525 3.704496 42 H 8.827936 4.507056 2.584959 5.983988 6.025380 43 H 7.278142 2.555346 4.507364 5.757015 5.377799 44 H 4.105822 2.295231 6.118576 3.357970 2.080315 45 H 3.526836 3.832189 6.739247 2.715679 2.044149 46 H 4.207862 4.675082 5.556792 2.570019 5.122944 47 H 3.481007 4.404512 6.601881 3.911972 5.939083 48 H 4.616967 3.535665 4.887085 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447669 6.414611 0.000000 9 N 9.190211 11.290181 7.630518 0.000000 10 C 1.319282 1.359562 5.732030 9.979215 0.000000 11 C 2.202630 1.318566 5.645632 11.345988 2.086793 12 C 2.430019 3.601009 3.344906 10.006728 3.469656 13 C 3.282666 4.356648 2.974071 10.027449 4.252447 14 C 4.606999 5.853981 2.479453 10.053550 5.703581 15 C 5.700237 6.844386 3.167951 10.355522 6.711070 16 C 4.724340 6.414000 1.300721 8.886790 5.983585 17 C 6.065113 8.057237 2.307928 7.753767 7.382690 18 C 5.265429 7.373969 1.381142 6.861435 6.570157 19 C 8.260974 10.415290 6.489955 1.157538 9.133004 20 C 5.649305 7.878229 2.466404 5.387165 6.875803 21 C 6.560152 8.810363 3.730928 4.830873 7.750907 22 C 7.282477 9.536654 4.876414 3.507834 8.368221 23 C 7.200805 9.415373 5.083659 2.596174 8.190269 24 C 6.378863 8.546155 4.250992 3.510431 7.362617 25 C 5.547841 7.735228 2.869658 4.834082 6.661063 26 C 3.987750 4.264527 4.440457 11.389594 4.582989 27 C 4.332521 4.299987 5.227954 11.612542 4.652981 28 C 5.402579 4.840031 6.576726 12.943878 5.477674 29 C 6.096984 5.319721 7.230973 14.001163 6.166663 30 C 5.857408 5.287001 6.687477 13.824787 6.113169 31 C 4.870279 4.779167 5.350015 12.580564 5.370574 32 H 2.098774 2.151100 6.358175 9.699334 1.080449 33 H 3.230766 2.148938 6.126421 12.281218 3.148186 34 H 3.150510 4.899665 2.014178 8.194380 4.260279 35 H 5.106709 6.113583 3.321534 10.946373 6.145230 36 H 6.940901 8.957821 3.350043 7.703747 8.247766 37 H 6.925698 9.130282 4.066798 5.637160 8.143796 38 H 8.114096 10.352556 5.836259 3.484154 9.172021 39 H 6.637129 8.692250 4.894429 3.489060 7.496943 40 H 5.131458 7.207591 2.519780 5.651058 6.214357 41 H 4.121590 4.356224 4.998770 10.840695 4.443326 42 H 7.034660 6.027890 8.306538 15.012988 6.976950 43 H 6.654323 5.975680 7.432193 14.712753 6.891126 44 H 3.260157 3.978141 4.038431 10.910305 4.128315 45 H 2.507682 4.192817 2.725451 9.139218 3.744962 46 H 5.566472 6.846304 2.972446 9.619715 6.560272 47 H 6.612985 7.848081 3.467475 10.531976 7.687565 48 H 6.029054 6.828490 4.172807 11.314970 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956350 2.519632 1.506445 2.483365 17 C 7.213121 4.762208 4.813491 3.913986 4.678854 18 C 6.667166 4.353035 4.272872 3.670875 4.347060 19 C 10.385697 8.933517 8.947000 8.926928 9.259625 20 C 7.386341 5.330580 5.292678 4.938317 5.478909 21 C 8.372714 6.360327 6.527320 6.144204 6.769032 22 C 9.256057 7.441147 7.598467 7.344074 7.883137 23 C 9.257062 7.635335 7.636891 7.540430 7.922616 24 C 8.374784 6.804549 6.617283 6.602955 6.862154 25 C 7.393715 5.607258 5.359713 5.239838 5.551390 26 C 3.205039 2.505160 1.524030 2.531367 3.009602 27 C 3.569665 3.563509 2.535950 3.625587 3.681191 28 C 4.204106 4.693594 3.806596 4.771750 4.692899 29 C 4.523414 5.049162 4.346903 5.122644 5.146821 30 C 4.235859 4.365413 3.842878 4.415226 4.688501 31 C 3.582364 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178718 6.607734 7.554658 33 H 1.081590 2.861299 3.526448 4.816832 5.837200 34 H 4.286251 2.623745 1.931511 2.535160 3.104355 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138267 5.720024 5.871748 4.950027 5.679504 37 H 8.608137 6.503341 6.806548 6.303174 7.046141 38 H 10.094328 8.299880 8.557978 8.275947 8.865304 39 H 8.629189 7.271601 6.968796 7.084550 7.205240 40 H 6.840882 5.127869 4.648346 4.614640 4.772310 41 H 3.862403 3.811517 2.736678 3.877046 3.824734 42 H 5.346664 6.093769 5.429759 6.175058 6.117196 43 H 4.899803 5.042317 4.687669 5.084944 5.405496 44 H 2.747933 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761390 4.184373 46 H 5.982369 4.193079 2.765704 2.163124 1.091755 47 H 6.787214 4.713365 3.502532 2.171118 1.092226 48 H 5.787525 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721930 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237162 5.763762 10.335503 6.785591 27 C 4.890112 7.258675 6.596397 10.621769 7.433172 28 C 6.140460 8.542987 7.946294 11.971170 8.814872 29 C 6.575291 8.973357 8.565769 12.989019 9.583415 30 C 5.852852 8.173776 7.947287 12.763687 9.096321 31 C 4.503860 6.807993 6.584597 11.500513 7.753972 32 H 6.773954 7.998811 7.095082 8.946424 7.191458 33 H 5.693390 7.603792 7.196350 11.290258 8.066544 34 H 2.520432 4.276875 3.260450 7.141404 3.854668 35 H 2.120298 4.255844 4.327322 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023581 2.683425 4.600161 2.149240 41 H 4.929687 7.190510 6.351824 9.893570 7.003712 42 H 7.640946 10.040319 9.644300 14.015375 10.657398 43 H 6.484589 8.710027 8.627452 13.633677 9.850298 44 H 3.350852 5.077148 4.945561 9.820723 6.065267 45 H 2.564658 3.917624 3.498756 8.054212 4.423640 46 H 2.756093 4.794456 4.178836 8.560488 5.074236 47 H 2.696592 4.495733 4.397930 9.428052 5.583088 48 H 3.437422 5.712135 5.401736 10.235159 6.524639 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093789 9.061959 7.971366 6.754732 27 C 8.751025 9.672306 9.444916 8.241368 7.146403 28 C 10.132825 11.058622 10.814647 9.593383 8.518182 29 C 10.859757 11.884550 11.769893 10.607425 9.452317 30 C 10.304331 11.425938 11.472130 10.405697 9.165782 31 C 8.940045 10.082327 10.183053 9.164755 7.896092 32 H 7.982292 8.432866 8.146336 7.365763 6.854301 33 H 9.077828 10.047910 10.109719 9.213176 8.150521 34 H 5.174316 6.057492 5.889046 4.773840 3.597139 35 H 6.796320 8.068480 8.396098 7.547152 6.170820 36 H 2.925988 4.245394 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343125 9.149836 8.788602 7.530015 6.536118 42 H 11.939417 12.954796 12.814474 11.632910 10.497721 43 H 11.007511 12.181125 12.313528 11.296712 10.024920 44 H 7.008695 8.169674 8.492696 7.736799 6.502456 45 H 5.355996 6.449639 6.740557 6.029463 4.845839 46 H 6.431652 7.417003 7.286529 6.129594 4.898075 47 H 6.784143 7.936643 8.077184 7.109215 5.797268 48 H 7.829242 8.930220 8.921010 7.809515 6.527318 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554550 5.485326 6.280373 7.059682 7.113794 33 H 3.026875 3.487289 3.855201 3.856297 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968254 5.018360 4.062288 36 H 7.287993 8.332390 9.610021 10.006611 9.160410 37 H 8.325714 9.172171 10.535250 11.145495 10.466500 38 H 10.066369 10.689633 12.075830 12.870024 12.364826 39 H 8.212251 8.300858 9.605835 10.714758 10.652799 40 H 5.947429 6.223845 7.576548 8.563060 8.369570 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975057 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350328 3.701522 4.811677 5.527909 5.299260 47 H 4.010482 4.736434 5.665495 5.999400 5.443903 48 H 2.669619 3.181067 3.946565 4.291779 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409402 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886848 4.869236 0.000000 35 H 2.792341 7.124761 4.744674 3.536191 0.000000 36 H 7.799153 8.818189 8.532606 5.316177 5.198979 37 H 9.084516 8.445279 9.245013 5.701578 6.801166 38 H 11.008114 9.197422 10.888868 7.080188 8.937886 39 H 9.483501 7.405298 9.496151 5.052345 8.091735 40 H 7.155473 6.468755 7.561465 2.809099 5.629088 41 H 3.371488 5.128944 4.060097 3.180576 4.515075 42 H 3.388359 7.822338 4.617693 6.935595 6.025900 43 H 2.133850 7.911381 3.967268 6.558013 4.529554 44 H 2.788526 5.163078 2.713087 3.618785 2.592109 45 H 4.095022 4.590953 3.806558 2.511059 3.091581 46 H 4.293510 7.293231 6.157303 2.655534 3.062373 47 H 4.447100 8.529563 6.765451 3.931334 2.517695 48 H 3.119442 7.773444 5.643892 3.749565 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877224 10.190182 7.484680 5.566173 42 H 11.068922 12.228628 13.944416 11.701688 9.589302 43 H 9.644340 11.083469 13.086461 11.598466 9.273431 44 H 5.964868 7.004242 8.971393 8.267036 6.075230 45 H 4.825005 5.460591 7.270237 6.604269 4.538336 46 H 5.807135 6.867419 8.445326 6.357585 4.010973 47 H 5.388797 6.974139 8.871875 7.525327 5.128707 48 H 6.710650 8.108240 9.922747 8.076005 5.683255 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947208 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530338 6.492397 6.135801 4.755698 4.369865 47 H 4.901908 6.921627 6.028562 4.926376 4.844848 48 H 3.519745 5.195812 4.634684 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924720033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2269 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 2 cycles NFock= 2 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 0.000000060 -0.000004341 -0.000002145 2 9 -0.000001153 -0.000001809 -0.000000528 3 9 0.000001952 0.000004315 0.000001514 4 8 0.000000725 0.000001268 0.000000374 5 7 -0.000002909 0.000001239 0.000001229 6 7 -0.000002887 0.000001893 0.000002103 7 7 -0.000004242 0.000003089 0.000002760 8 7 0.000000845 -0.000001237 -0.000000927 9 7 0.000001248 0.000001543 0.000000418 10 6 -0.000003657 0.000003230 0.000002719 11 6 -0.000003348 0.000001906 0.000001946 12 6 -0.000002086 -0.000000436 0.000000428 13 6 -0.000000002 0.000000020 0.000000022 14 6 0.000000902 -0.000001503 -0.000000976 15 6 0.000002837 -0.000001167 -0.000001468 16 6 0.000000468 -0.000002128 -0.000001353 17 6 0.000000006 -0.000003898 -0.000001975 18 6 0.000000374 -0.000002299 -0.000001041 19 6 0.000000888 0.000000968 -0.000000058 20 6 0.000000583 -0.000001433 -0.000000951 21 6 -0.000000177 -0.000002271 -0.000001014 22 6 0.000000102 -0.000001551 -0.000000755 23 6 0.000000967 0.000000073 -0.000000173 24 6 0.000001632 0.000000939 0.000000065 25 6 0.000001512 0.000000140 -0.000000364 26 6 0.000000239 0.000000663 0.000000249 27 6 0.000001012 0.000002234 0.000000777 28 6 0.000001172 0.000002818 0.000001026 29 6 0.000000591 0.000001856 0.000000738 30 6 -0.000000202 0.000000298 0.000000206 31 6 -0.000000370 -0.000000284 -0.000000015 32 1 -0.000004043 0.000004157 0.000003327 33 1 -0.000003423 0.000001261 0.000001806 34 1 0.000000700 0.000000841 0.000000212 35 1 0.000000332 -0.000002463 -0.000001299 36 1 -0.000000265 -0.000004863 -0.000002311 37 1 -0.000000915 -0.000003456 -0.000001420 38 1 -0.000000602 -0.000002093 -0.000000875 39 1 0.000002314 0.000002169 0.000000316 40 1 0.000002045 0.000000773 -0.000000287 41 1 0.000001497 0.000003009 0.000001013 42 1 0.000000733 0.000002359 0.000000939 43 1 -0.000000707 -0.000000508 -0.000000026 44 1 -0.000002574 -0.000001261 0.000000195 45 1 -0.000002167 -0.000000854 0.000000276 46 1 0.000003422 -0.000000204 -0.000001169 47 1 0.000003480 -0.000002247 -0.000002195 48 1 0.000003091 -0.000000756 -0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000067 Search for a local minimum. Step number 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 17 114 DE= 3.82D-11 DEPred=-3.18D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00128 0.00284 0.00362 0.00422 0.00713 Eigenvalues --- 0.01000 0.01106 0.01287 0.01418 0.01645 Eigenvalues --- 0.01730 0.01829 0.01944 0.02100 0.02109 Eigenvalues --- 0.02153 0.02161 0.02192 0.02202 0.02204 Eigenvalues --- 0.02209 0.02223 0.02229 0.02235 0.02242 Eigenvalues --- 0.02257 0.02268 0.02278 0.02297 0.02469 Eigenvalues --- 0.02491 0.02852 0.03180 0.03625 0.04563 Eigenvalues --- 0.05007 0.05201 0.05458 0.05581 0.05680 Eigenvalues --- 0.05980 0.05988 0.06474 0.07041 0.07448 Eigenvalues --- 0.08117 0.08278 0.08883 0.09874 0.12832 Eigenvalues --- 0.15398 0.15596 0.15942 0.15988 0.15992 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16039 0.16086 0.16177 0.16940 0.17650 Eigenvalues --- 0.19005 0.20577 0.21932 0.22061 0.22328 Eigenvalues --- 0.22869 0.23046 0.23499 0.23844 0.24413 Eigenvalues --- 0.24670 0.24906 0.24953 0.24986 0.25000 Eigenvalues --- 0.25275 0.25842 0.26420 0.27386 0.28214 Eigenvalues --- 0.29261 0.29443 0.30326 0.31322 0.32738 Eigenvalues --- 0.33338 0.33889 0.34466 0.34582 0.34652 Eigenvalues --- 0.34762 0.34955 0.35088 0.35428 0.35493 Eigenvalues --- 0.35538 0.35558 0.35584 0.35658 0.35768 Eigenvalues --- 0.35815 0.36012 0.36337 0.36652 0.37919 Eigenvalues --- 0.38526 0.39648 0.40553 0.42558 0.42822 Eigenvalues --- 0.43448 0.44226 0.45814 0.46195 0.46747 Eigenvalues --- 0.47006 0.47280 0.47586 0.47808 0.48077 Eigenvalues --- 0.48251 0.49825 0.50703 0.51279 0.53452 Eigenvalues --- 0.53998 0.54419 0.55004 0.57650 0.60520 Eigenvalues --- 0.64705 0.69978 1.30064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-9.73258757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32791 0.67209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 -0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 -0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 -0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 -0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -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 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.434863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963167 7.935171 6.652508 2 9 0 -2.032120 10.792581 2.892837 3 9 0 2.331527 9.568305 -0.072466 4 8 0 1.107683 8.410884 4.417650 5 7 0 1.139601 11.153860 5.063907 6 7 0 2.169600 10.877913 5.888364 7 7 0 2.735990 12.511851 4.433112 8 7 0 -0.479090 7.355688 6.488460 9 7 0 3.707055 4.240175 12.055737 10 6 0 3.099839 11.716723 5.474166 11 6 0 1.497557 12.123468 4.200605 12 6 0 -0.086616 10.387384 5.130827 13 6 0 -0.046796 9.169960 4.171861 14 6 0 -1.327761 8.298846 4.358225 15 6 0 -1.293958 7.069436 3.440514 16 6 0 -1.458095 7.853050 5.791282 17 6 0 -2.195132 7.250799 8.028178 18 6 0 -0.874519 7.014102 7.766939 19 6 0 2.935992 4.712652 11.333157 20 6 0 0.108774 6.431313 8.698233 21 6 0 -0.140782 6.387426 10.075637 22 6 0 0.780811 5.822366 10.942782 23 6 0 1.975720 5.298451 10.436278 24 6 0 2.241154 5.346125 9.063893 25 6 0 1.310403 5.910248 8.204080 26 6 0 0.049445 9.668487 2.734893 27 6 0 1.164452 9.370394 1.952909 28 6 0 1.249239 9.868023 0.661422 29 6 0 0.262428 10.663483 0.101316 30 6 0 -0.854616 10.967662 0.872859 31 6 0 -0.938850 10.468371 2.161512 32 1 0 4.072616 11.761362 5.942227 33 1 0 0.829890 12.506546 3.440797 34 1 0 1.008737 8.009114 5.298369 35 1 0 -2.196730 8.914570 4.111027 36 1 0 -2.751931 7.043148 8.929628 37 1 0 -1.053429 6.814250 10.477924 38 1 0 0.587607 5.791365 12.009055 39 1 0 3.170266 4.940189 8.680033 40 1 0 1.505436 5.945601 7.138537 41 1 0 1.961428 8.760574 2.358343 42 1 0 0.373061 11.032143 -0.911276 43 1 0 -1.659543 11.585403 0.492334 44 1 0 -0.930269 11.037348 4.891360 45 1 0 -0.179710 10.045049 6.163226 46 1 0 -0.401038 6.477161 3.649878 47 1 0 -2.177317 6.448396 3.604669 48 1 0 -1.274201 7.375595 2.392152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813187 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668267 4.225624 4.795681 0.000000 5 N 5.451268 3.860555 5.506088 2.818259 0.000000 6 N 5.965647 5.160903 6.105145 3.062172 1.347877 7 N 7.638855 5.297472 5.397063 4.412431 2.188721 8 N 2.556041 5.210820 7.472683 2.814169 4.367565 9 N 9.345573 12.642425 13.318197 9.082507 10.162507 10 C 7.242145 5.818445 5.997593 4.001684 2.080302 11 C 6.591791 3.992510 5.048119 3.739303 1.346685 12 C 4.074728 2.992954 5.795909 2.416925 1.447609 13 C 4.022876 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721915 3.834925 5.632897 2.919274 5.023957 16 C 1.735999 4.167894 7.189359 2.963320 4.262916 17 C 1.717763 6.240395 9.564618 5.028946 5.928004 18 C 2.540231 6.274856 8.846409 4.134957 5.338601 19 C 8.191042 11.527649 12.410921 8.052569 9.166225 20 C 3.985398 7.570120 9.576352 4.820779 6.047593 21 C 4.698849 8.635692 10.918530 6.137253 7.033898 22 C 6.073530 9.870018 11.737652 7.027420 7.944478 23 C 6.757352 10.156365 11.348654 6.831150 7.990449 24 C 6.293083 9.273980 10.065189 5.680236 7.137443 25 C 4.977056 7.951034 9.106332 4.542172 6.114354 26 C 5.237167 2.370959 3.619282 2.352255 2.969694 27 C 6.417424 3.622727 2.345928 2.645530 3.586039 28 C 7.574522 4.074474 1.341556 4.031444 4.587730 29 C 7.795272 3.615827 2.347506 4.941598 5.063320 30 C 6.859032 2.344670 3.606016 4.790957 4.645046 31 C 5.539314 1.354691 4.061545 3.675827 3.635072 32 H 8.040303 6.892396 6.634563 4.726612 3.121391 33 H 6.752765 3.380686 4.819874 4.219698 2.135455 34 H 4.197044 4.772954 5.746888 0.973076 3.156188 35 H 2.829447 2.244551 6.199524 3.356615 4.129589 36 H 2.454710 7.142775 10.642164 6.093051 6.854617 37 H 4.420110 8.620818 11.417245 6.629221 7.276894 38 H 6.774695 10.722900 12.777703 8.047472 8.791822 39 H 7.120377 9.736887 9.936256 5.870936 7.470588 40 H 4.915590 7.350748 8.112027 3.693110 5.618175 41 H 6.585801 4.512556 2.588095 2.256525 3.704497 42 H 8.827937 4.507056 2.584959 5.983988 6.025380 43 H 7.278143 2.555346 4.507364 5.757014 5.377798 44 H 4.105827 2.295230 6.118576 3.357970 2.080315 45 H 3.526842 3.832189 6.739247 2.715679 2.044149 46 H 4.207859 4.675082 5.556791 2.570019 5.122944 47 H 3.481002 4.404513 6.601881 3.911972 5.939083 48 H 4.616964 3.535665 4.887085 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447667 6.414609 0.000000 9 N 9.190203 11.290173 7.630518 0.000000 10 C 1.319282 1.359562 5.732028 9.979207 0.000000 11 C 2.202630 1.318566 5.645630 11.345981 2.086793 12 C 2.430019 3.601009 3.344904 10.006723 3.469656 13 C 3.282666 4.356648 2.974070 10.027447 4.252447 14 C 4.607000 5.853981 2.479453 10.053550 5.703582 15 C 5.700237 6.844386 3.167953 10.355526 6.711071 16 C 4.724341 6.414001 1.300721 8.886790 5.983585 17 C 6.065117 8.057241 2.307928 7.753767 7.382694 18 C 5.265429 7.373969 1.381142 6.861435 6.570158 19 C 8.260967 10.415283 6.489955 1.157538 9.132997 20 C 5.649302 7.878227 2.466404 5.387165 6.875800 21 C 6.560152 8.810363 3.730928 4.830873 7.750908 22 C 7.282475 9.536652 4.876414 3.507834 8.368219 23 C 7.200799 9.415368 5.083659 2.596174 8.190263 24 C 6.378855 8.546147 4.250992 3.510431 7.362608 25 C 5.547833 7.735222 2.869658 4.834082 6.661055 26 C 3.987750 4.264527 4.440457 11.389593 4.582989 27 C 4.332521 4.299987 5.227953 11.612541 4.652981 28 C 5.402579 4.840031 6.576726 12.943877 5.477674 29 C 6.096984 5.319721 7.230973 14.001161 6.166663 30 C 5.857408 5.287000 6.687477 13.824785 6.113168 31 C 4.870278 4.779166 5.350014 12.580562 5.370574 32 H 2.098774 2.151100 6.358173 9.699325 1.080449 33 H 3.230766 2.148938 6.126419 12.281212 3.148186 34 H 3.150508 4.899664 2.014178 8.194379 4.260278 35 H 5.106709 6.113583 3.321534 10.946372 6.145230 36 H 6.940906 8.957826 3.350043 7.703747 8.247771 37 H 6.925701 9.130285 4.066798 5.637159 8.143800 38 H 8.114095 10.352555 5.836259 3.484154 9.172020 39 H 6.637117 8.692238 4.894429 3.489060 7.496930 40 H 5.131448 7.207582 2.519780 5.651058 6.214347 41 H 4.121591 4.356225 4.998770 10.840695 4.443326 42 H 7.034660 6.027889 8.306538 15.012987 6.976950 43 H 6.654323 5.975679 7.432192 14.712751 6.891125 44 H 3.260157 3.978141 4.038429 10.910299 4.128315 45 H 2.507682 4.192817 2.725448 9.139212 3.744962 46 H 5.566473 6.846304 2.972449 9.619720 6.560272 47 H 6.612985 7.848081 3.467478 10.531981 7.687565 48 H 6.029054 6.828490 4.172809 11.314974 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956351 2.519632 1.506445 2.483365 17 C 7.213125 4.762211 4.813492 3.913986 4.678853 18 C 6.667166 4.353035 4.272872 3.670875 4.347061 19 C 10.385691 8.933512 8.946998 8.926928 9.259628 20 C 7.386338 5.330578 5.292677 4.938317 5.478911 21 C 8.372714 6.360326 6.527320 6.144204 6.769033 22 C 9.256055 7.441146 7.598467 7.344074 7.883139 23 C 9.257057 7.635331 7.636889 7.540430 7.922619 24 C 8.374776 6.804544 6.617281 6.602956 6.862158 25 C 7.393709 5.607254 5.359711 5.239839 5.551394 26 C 3.205039 2.505160 1.524030 2.531367 3.009602 27 C 3.569665 3.563510 2.535950 3.625587 3.681190 28 C 4.204106 4.693594 3.806596 4.771750 4.692899 29 C 4.523414 5.049162 4.346903 5.122644 5.146820 30 C 4.235859 4.365413 3.842878 4.415226 4.688501 31 C 3.582363 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178718 6.607734 7.554658 33 H 1.081590 2.861299 3.526448 4.816832 5.837200 34 H 4.286250 2.623745 1.931511 2.535160 3.104356 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138271 5.720027 5.871749 4.950027 5.679502 37 H 8.608139 6.503343 6.806549 6.303174 7.046141 38 H 10.094327 8.299879 8.557978 8.275947 8.865306 39 H 8.629179 7.271594 6.968793 7.084550 7.205245 40 H 6.840874 5.127862 4.648342 4.614640 4.772315 41 H 3.862404 3.811517 2.736678 3.877046 3.824733 42 H 5.346663 6.093769 5.429759 6.175058 6.117195 43 H 4.899803 5.042317 4.687669 5.084944 5.405496 44 H 2.747933 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761390 4.184374 46 H 5.982369 4.193079 2.765704 2.163124 1.091755 47 H 6.787214 4.713365 3.502533 2.171118 1.092226 48 H 5.787525 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721930 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438636 2.790997 24 C 5.538872 4.937725 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237163 5.763762 10.335502 6.785590 27 C 4.890112 7.258676 6.596398 10.621768 7.433172 28 C 6.140460 8.542988 7.946294 11.971170 8.814872 29 C 6.575291 8.973358 8.565769 12.989017 9.583415 30 C 5.852852 8.173777 7.947287 12.763686 9.096320 31 C 4.503860 6.807994 6.584597 11.500512 7.753971 32 H 6.773954 7.998815 7.095083 8.946415 7.191455 33 H 5.693390 7.603795 7.196350 11.290252 8.066542 34 H 2.520433 4.276877 3.260451 7.141403 3.854668 35 H 2.120298 4.255844 4.327322 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023581 2.683425 4.600161 2.149240 41 H 4.929687 7.190510 6.351824 9.893570 7.003712 42 H 7.640946 10.040319 9.644300 14.015374 10.657398 43 H 6.484589 8.710028 8.627452 13.633675 9.850298 44 H 3.350853 5.077150 4.945560 9.820718 6.065265 45 H 2.564658 3.917627 3.498756 8.054207 4.423638 46 H 2.756094 4.794455 4.178838 8.560493 5.074239 47 H 2.696592 4.495731 4.397931 9.428057 5.583090 48 H 3.437422 5.712134 5.401736 10.235162 6.524641 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093789 9.061958 7.971364 6.754730 27 C 8.751026 9.672306 9.444915 8.241367 7.146401 28 C 10.132826 11.058623 10.814646 9.593382 8.518181 29 C 10.859757 11.884550 11.769893 10.607424 9.452316 30 C 10.304331 11.425937 11.472128 10.405695 9.165781 31 C 8.940045 10.082326 10.183052 9.164753 7.896091 32 H 7.982293 8.432865 8.146330 7.365753 6.854293 33 H 9.077827 10.047908 10.109714 9.213170 8.150515 34 H 5.174317 6.057493 5.889046 4.773838 3.597137 35 H 6.796319 8.068479 8.396098 7.547152 6.170820 36 H 2.925988 4.245394 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343126 9.149837 8.788602 7.530014 6.536117 42 H 11.939417 12.954796 12.814473 11.632909 10.497720 43 H 11.007511 12.181125 12.313526 11.296710 10.024918 44 H 7.008694 8.169672 8.492692 7.736793 6.502451 45 H 5.355995 6.449637 6.740552 6.029456 4.845833 46 H 6.431654 7.417007 7.286534 6.129599 4.898080 47 H 6.784144 7.936645 8.077188 7.109220 5.797273 48 H 7.829244 8.930222 8.921013 7.809519 6.527321 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554550 5.485326 6.280373 7.059682 7.113794 33 H 3.026875 3.487289 3.855201 3.856297 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968254 5.018360 4.062288 36 H 7.287994 8.332391 9.610021 10.006612 9.160411 37 H 8.325715 9.172173 10.535251 11.145495 10.466500 38 H 10.066369 10.689634 12.075830 12.870024 12.364826 39 H 8.212248 8.300856 9.605833 10.714756 10.652796 40 H 5.947426 6.223843 7.576547 8.563058 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350327 3.701521 4.811676 5.527908 5.299260 47 H 4.010482 4.736433 5.665495 5.999399 5.443903 48 H 2.669619 3.181067 3.946565 4.291779 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409401 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886847 4.869235 0.000000 35 H 2.792341 7.124761 4.744674 3.536192 0.000000 36 H 7.799154 8.818195 8.532610 5.316179 5.198979 37 H 9.084516 8.445283 9.245014 5.701580 6.801166 38 H 11.008113 9.197422 10.888866 7.080189 8.937885 39 H 9.483499 7.405284 9.496142 5.052342 8.091735 40 H 7.155471 6.468744 7.561458 2.809096 5.629088 41 H 3.371487 5.128944 4.060097 3.180576 4.515075 42 H 3.388359 7.822337 4.617693 6.935595 6.025900 43 H 2.133850 7.911380 3.967268 6.558013 4.529554 44 H 2.788526 5.163078 2.713087 3.618784 2.592109 45 H 4.095022 4.590953 3.806557 2.511058 3.091581 46 H 4.293510 7.293231 6.157302 2.655536 3.062373 47 H 4.447100 8.529563 6.765451 3.931336 2.517695 48 H 3.119442 7.773444 5.643892 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267230 8.877226 10.190183 7.484677 5.566171 42 H 11.068922 12.228629 13.944416 11.701687 9.589300 43 H 9.644342 11.083469 13.086460 11.598463 9.273429 44 H 5.964871 7.004243 8.971392 8.267030 6.075224 45 H 4.825009 5.460592 7.270236 6.604261 4.538329 46 H 5.807134 6.867420 8.445329 6.357591 4.010979 47 H 5.388793 6.974138 8.871877 7.525334 5.128713 48 H 6.710648 8.108240 9.922748 8.076010 5.683259 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947208 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530337 6.492396 6.135801 4.755698 4.369866 47 H 4.901908 6.921627 6.028562 4.926375 4.844848 48 H 3.519745 5.195811 4.634683 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925199894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1631 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3092 1478. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000004253 -0.000002091 2 9 -0.000001174 -0.000001823 -0.000000540 3 9 0.000001970 0.000004338 0.000001524 4 8 0.000000733 0.000001282 0.000000409 5 7 -0.000002841 0.000001024 0.000001440 6 7 -0.000003002 0.000002028 0.000001875 7 7 -0.000003969 0.000003166 0.000002826 8 7 0.000000764 -0.000001365 -0.000000884 9 7 0.000001179 0.000001517 0.000000356 10 6 -0.000003738 0.000003226 0.000002757 11 6 -0.000003488 0.000001773 0.000002024 12 6 -0.000001942 -0.000000366 0.000000430 13 6 -0.000000028 0.000000024 0.000000011 14 6 0.000000894 -0.000001542 -0.000001048 15 6 0.000002846 -0.000001155 -0.000001454 16 6 0.000000626 -0.000002222 -0.000001229 17 6 0.000000019 -0.000003852 -0.000001902 18 6 0.000000452 -0.000002238 -0.000001287 19 6 0.000001217 0.000000816 0.000000251 20 6 0.000000577 -0.000001436 -0.000000881 21 6 -0.000000169 -0.000002200 -0.000001095 22 6 -0.000000105 -0.000001414 -0.000000697 23 6 0.000000857 0.000000118 -0.000000268 24 6 0.000001635 0.000000903 -0.000000180 25 6 0.000001420 0.000000156 -0.000000409 26 6 0.000000226 0.000000660 0.000000247 27 6 0.000001032 0.000002244 0.000000790 28 6 0.000001179 0.000002806 0.000001019 29 6 0.000000585 0.000001863 0.000000728 30 6 -0.000000219 0.000000274 0.000000209 31 6 -0.000000370 -0.000000285 -0.000000020 32 1 -0.000004044 0.000004179 0.000003317 33 1 -0.000003498 0.000001323 0.000001691 34 1 0.000000681 0.000000845 0.000000199 35 1 0.000000317 -0.000002453 -0.000001315 36 1 -0.000000268 -0.000004839 -0.000002307 37 1 -0.000000873 -0.000003437 -0.000001414 38 1 -0.000000569 -0.000002088 -0.000000817 39 1 0.000002342 0.000002107 0.000000325 40 1 0.000002036 0.000000745 -0.000000250 41 1 0.000001506 0.000003023 0.000001020 42 1 0.000000734 0.000002359 0.000000931 43 1 -0.000000717 -0.000000519 -0.000000034 44 1 -0.000002614 -0.000001259 0.000000181 45 1 -0.000002172 -0.000000853 0.000000259 46 1 0.000003420 -0.000000197 -0.000001162 47 1 0.000003480 -0.000002247 -0.000002194 48 1 0.000003096 -0.000000758 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004839 RMS 0.000001836 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 0.000000030 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 17 115 DE= -2.00D-11 DEPred=-5.43D-12 R= 3.68D+00 Trust test= 3.68D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00241 0.00333 0.00361 0.00432 0.00713 Eigenvalues --- 0.01016 0.01069 0.01289 0.01421 0.01647 Eigenvalues --- 0.01709 0.01829 0.01942 0.02101 0.02117 Eigenvalues --- 0.02154 0.02161 0.02192 0.02201 0.02204 Eigenvalues --- 0.02210 0.02226 0.02230 0.02234 0.02240 Eigenvalues --- 0.02263 0.02268 0.02280 0.02293 0.02475 Eigenvalues --- 0.02490 0.02843 0.03188 0.03631 0.04585 Eigenvalues --- 0.04994 0.05256 0.05450 0.05563 0.05678 Eigenvalues --- 0.05937 0.05978 0.06461 0.06744 0.07002 Eigenvalues --- 0.08116 0.08282 0.08729 0.09786 0.12831 Eigenvalues --- 0.15159 0.15591 0.15930 0.15989 0.15992 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16037 0.16073 0.16171 0.16926 0.17671 Eigenvalues --- 0.18955 0.20525 0.21984 0.22071 0.22198 Eigenvalues --- 0.22860 0.22986 0.23502 0.23855 0.24297 Eigenvalues --- 0.24652 0.24894 0.24944 0.24989 0.24991 Eigenvalues --- 0.25238 0.25803 0.26105 0.27195 0.28190 Eigenvalues --- 0.29244 0.29427 0.30304 0.31405 0.32340 Eigenvalues --- 0.33138 0.33449 0.34263 0.34545 0.34606 Eigenvalues --- 0.34761 0.34778 0.35042 0.35398 0.35491 Eigenvalues --- 0.35540 0.35556 0.35569 0.35611 0.35723 Eigenvalues --- 0.35799 0.35972 0.36188 0.36392 0.37450 Eigenvalues --- 0.38542 0.39649 0.40580 0.42548 0.42892 Eigenvalues --- 0.43430 0.43783 0.45813 0.46198 0.46644 Eigenvalues --- 0.46963 0.47229 0.47572 0.47798 0.47973 Eigenvalues --- 0.48117 0.49228 0.50433 0.51271 0.52949 Eigenvalues --- 0.53522 0.54421 0.54927 0.57373 0.60222 Eigenvalues --- 0.64698 0.68096 1.29916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.72845097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40889966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 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2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 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0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.084743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963156 7.935197 6.652517 2 9 0 -2.032124 10.792570 2.892830 3 9 0 2.331536 9.568312 -0.072462 4 8 0 1.107688 8.410892 4.417654 5 7 0 1.139592 11.153871 5.063904 6 7 0 2.169591 10.877930 5.888362 7 7 0 2.735974 12.511869 4.433108 8 7 0 -0.479088 7.355684 6.488460 9 7 0 3.707044 4.240138 12.055729 10 6 0 3.099826 11.716745 5.474164 11 6 0 1.497543 12.123480 4.200601 12 6 0 -0.086622 10.387389 5.130824 13 6 0 -0.046794 9.169962 4.171861 14 6 0 -1.327755 8.298842 4.358225 15 6 0 -1.293943 7.069428 3.440521 16 6 0 -1.458091 7.853053 5.791285 17 6 0 -2.195124 7.250824 8.028187 18 6 0 -0.874515 7.014109 7.766943 19 6 0 2.935984 4.712624 11.333151 20 6 0 0.108775 6.431312 8.698235 21 6 0 -0.140773 6.387437 10.075641 22 6 0 0.780817 5.822369 10.942784 23 6 0 1.975715 5.298433 10.436275 24 6 0 2.241141 5.346094 9.063888 25 6 0 1.310393 5.910226 8.204077 26 6 0 0.049447 9.668487 2.734892 27 6 0 1.164457 9.370399 1.952912 28 6 0 1.249244 9.868025 0.661424 29 6 0 0.262430 10.663478 0.101314 30 6 0 -0.854618 10.967652 0.872854 31 6 0 -0.938852 10.468364 2.161508 32 1 0 4.072603 11.761389 5.942225 33 1 0 0.829875 12.506553 3.440791 34 1 0 1.008741 8.009121 5.298373 35 1 0 -2.196727 8.914561 4.111022 36 1 0 -2.751921 7.043184 8.929641 37 1 0 -1.053411 6.814277 10.477930 38 1 0 0.587619 5.791377 12.009058 39 1 0 3.170244 4.940141 8.680025 40 1 0 1.505420 5.945569 7.138533 41 1 0 1.961437 8.760584 2.358349 42 1 0 0.373063 11.032137 -0.911278 43 1 0 -1.659548 11.585388 0.492326 44 1 0 -0.930277 11.037348 4.891353 45 1 0 -0.179717 10.045057 6.163224 46 1 0 -0.401023 6.477158 3.649892 47 1 0 -2.177301 6.448387 3.604673 48 1 0 -1.274180 7.375583 2.392157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813174 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668262 4.225624 4.795682 0.000000 5 N 5.451247 3.860555 5.506085 2.818260 0.000000 6 N 5.965627 5.160902 6.105140 3.062172 1.347877 7 N 7.638834 5.297472 5.397060 4.412433 2.188721 8 N 2.556041 5.210822 7.472686 2.814172 4.367575 9 N 9.345573 12.642434 13.318201 9.082512 10.162536 10 C 7.242125 5.818445 5.997590 4.001685 2.080302 11 C 6.591770 3.992510 5.048117 3.739305 1.346685 12 C 4.074708 2.992953 5.795908 2.416925 1.447609 13 C 4.022868 2.865364 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438744 3.838876 15 C 3.721928 3.834926 5.632900 2.919272 5.023956 16 C 1.735999 4.167891 7.189361 2.963320 4.262914 17 C 1.717763 6.240386 9.564617 5.028943 5.927991 18 C 2.540230 6.274854 8.846411 4.134957 5.338602 19 C 8.191043 11.527657 12.410925 8.052574 9.166251 20 C 3.985398 7.570122 9.576353 4.820781 6.047603 21 C 4.698849 8.635692 10.918528 6.137250 7.033899 22 C 6.073531 9.870020 11.737651 7.027418 7.944486 23 C 6.757352 10.156371 11.348657 6.831154 7.990471 24 C 6.293082 9.273988 10.065196 5.680246 7.137475 25 C 4.977055 7.951041 9.106340 4.542182 6.114382 26 C 5.237161 2.370959 3.619282 2.352255 2.969693 27 C 6.417421 3.622727 2.345928 2.645531 3.586037 28 C 7.574519 4.074473 1.341556 4.031444 4.587728 29 C 7.795267 3.615827 2.347506 4.941599 5.063319 30 C 6.859024 2.344670 3.606016 4.790957 4.645045 31 C 5.539305 1.354691 4.061545 3.675828 3.635072 32 H 8.040284 6.892396 6.634558 4.726612 3.121391 33 H 6.752745 3.380687 4.819874 4.219701 2.135455 34 H 4.197039 4.772954 5.746889 0.973076 3.156192 35 H 2.829445 2.244550 6.199524 3.356615 4.129591 36 H 2.454710 7.142765 10.642164 6.093047 6.854600 37 H 4.420111 8.620814 11.417239 6.629214 7.276882 38 H 6.774696 10.722901 12.777699 8.047468 8.791825 39 H 7.120376 9.736898 9.936268 5.870950 7.470631 40 H 4.915588 7.350757 8.112039 3.693128 5.618214 41 H 6.585800 4.512556 2.588095 2.256526 3.704495 42 H 8.827932 4.507057 2.584959 5.983989 6.025379 43 H 7.278134 2.555346 4.507364 5.757015 5.377798 44 H 4.105805 2.295229 6.118574 3.357970 2.080315 45 H 3.526819 3.832188 6.739247 2.715680 2.044150 46 H 4.207869 4.675085 5.556800 2.570019 5.122946 47 H 3.481024 4.404511 6.601883 3.911971 5.939083 48 H 4.616977 3.535668 4.887085 3.293600 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447678 6.414620 0.000000 9 N 9.190238 11.290211 7.630518 0.000000 10 C 1.319282 1.359562 5.732039 9.979246 0.000000 11 C 2.202630 1.318566 5.645640 11.346012 2.086793 12 C 2.430019 3.601009 3.344913 10.006743 3.469656 13 C 3.282666 4.356649 2.974074 10.027454 4.252447 14 C 4.606999 5.853981 2.479453 10.053549 5.703582 15 C 5.700236 6.844386 3.167944 10.355510 6.711070 16 C 4.724340 6.414000 1.300721 8.886790 5.983584 17 C 6.065104 8.057227 2.307928 7.753767 7.382681 18 C 5.265431 7.373971 1.381142 6.861435 6.570160 19 C 8.260998 10.415317 6.489955 1.157538 9.133033 20 C 5.649315 7.878239 2.466404 5.387166 6.875813 21 C 6.560154 8.810364 3.730928 4.830874 7.750909 22 C 7.282484 9.536662 4.876414 3.507835 8.368230 23 C 7.200826 9.415395 5.083658 2.596174 8.190293 24 C 6.378895 8.546187 4.250991 3.510431 7.362652 25 C 5.547868 7.735255 2.869657 4.834082 6.661092 26 C 3.987748 4.264527 4.440459 11.389600 4.582988 27 C 4.332518 4.299985 5.227956 11.612547 4.652978 28 C 5.402576 4.840029 6.576728 12.943882 5.477671 29 C 6.096981 5.319719 7.230974 14.001168 6.166661 30 C 5.857406 5.287000 6.687478 13.824793 6.113167 31 C 4.870277 4.779166 5.350016 12.580570 5.370573 32 H 2.098774 2.151100 6.358184 9.699370 1.080449 33 H 3.230766 2.148938 6.126428 12.281240 3.148186 34 H 3.150512 4.899669 2.014181 8.194384 4.260283 35 H 5.106711 6.113584 3.321535 10.946374 6.145231 36 H 6.940889 8.957807 3.350043 7.703747 8.247753 37 H 6.925688 9.130272 4.066797 5.637160 8.143785 38 H 8.114098 10.352558 5.836259 3.484154 9.172023 39 H 6.637170 8.692293 4.894428 3.489060 7.496990 40 H 5.131495 7.207627 2.519780 5.651058 6.214396 41 H 4.121587 4.356223 4.998773 10.840700 4.443323 42 H 7.034657 6.027887 8.306540 15.012993 6.976948 43 H 6.654322 5.975679 7.432194 14.712760 6.891124 44 H 3.260157 3.978140 4.038437 10.910320 4.128315 45 H 2.507683 4.192817 2.725460 9.139235 3.744962 46 H 5.566472 6.846307 2.972436 9.619697 6.560273 47 H 6.612984 7.848082 3.467470 10.531963 7.687565 48 H 6.029050 6.828488 4.172801 11.314956 6.890310 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333027 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823534 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956348 2.519631 1.506444 2.483365 17 C 7.213111 4.762199 4.813487 3.913986 4.678858 18 C 6.667167 4.353035 4.272872 3.670875 4.347058 19 C 10.385719 8.933531 8.947006 8.926927 9.259613 20 C 7.386349 5.330586 5.292680 4.938316 5.478902 21 C 8.372714 6.360327 6.527319 6.144203 6.769027 22 C 9.256064 7.441152 7.598468 7.344073 7.883130 23 C 9.257081 7.635347 7.636895 7.540429 7.922605 24 C 8.374810 6.804567 6.617291 6.602954 6.862140 25 C 7.393738 5.607274 5.359721 5.239837 5.551378 26 C 3.205039 2.505159 1.524030 2.531367 3.009603 27 C 3.569665 3.563509 2.535950 3.625588 3.681193 28 C 4.204105 4.693592 3.806596 4.771750 4.692902 29 C 4.523413 5.049161 4.346903 5.122644 5.146823 30 C 4.235859 4.365413 3.842878 4.415225 4.688503 31 C 3.582364 3.090257 2.554042 3.111854 3.648934 32 H 3.129744 4.454817 5.178717 6.607734 7.554657 33 H 1.081590 2.861299 3.526450 4.816833 5.837202 34 H 4.286254 2.623747 1.931511 2.535159 3.104351 35 H 4.894161 2.767989 2.165905 1.093312 2.160811 36 H 8.138253 5.720012 5.871743 4.950027 5.679509 37 H 8.608127 6.503334 6.806544 6.303173 7.046140 38 H 10.094329 8.299882 8.557977 8.275946 8.865299 39 H 8.629225 7.271624 6.968807 7.084548 7.205223 40 H 6.840912 5.127890 4.648357 4.614638 4.772294 41 H 3.862403 3.811516 2.736678 3.877047 3.824736 42 H 5.346663 6.093768 5.429759 6.175059 6.117199 43 H 4.899803 5.042317 4.687668 5.084943 5.405498 44 H 2.747932 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761391 4.184373 46 H 5.982373 4.193080 2.765706 2.163124 1.091755 47 H 6.787215 4.713365 3.502532 2.171118 1.092226 48 H 5.787525 4.240468 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486658 3.723963 1.399860 26 C 3.861347 6.237159 5.763762 10.335508 6.785593 27 C 4.890113 7.258674 6.596398 10.621773 7.433174 28 C 6.140460 8.542986 7.946294 11.971175 8.814873 29 C 6.575291 8.973355 8.565769 12.989023 9.583417 30 C 5.852851 8.173772 7.947286 12.763693 9.096322 31 C 4.503858 6.807988 6.584596 11.500519 7.753973 32 H 6.773954 7.998802 7.095085 8.946456 7.191470 33 H 5.693388 7.603782 7.196351 11.290277 8.066551 34 H 2.520432 4.276873 3.260451 7.141408 3.854669 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184768 5.878037 4.636286 2.673148 3.405366 40 H 3.773058 4.023580 2.683424 4.600162 2.149239 41 H 4.929689 7.190510 6.351826 9.893574 7.003714 42 H 7.640946 10.040316 9.644300 14.015380 10.657400 43 H 6.484587 8.710022 8.627451 13.633682 9.850299 44 H 3.350850 5.077138 4.945561 9.820737 6.065273 45 H 2.564656 3.917613 3.498757 8.054228 4.423648 46 H 2.756092 4.794458 4.178830 8.560472 5.074225 47 H 2.696594 4.495742 4.397930 9.428040 5.583082 48 H 3.437422 5.712139 5.401733 10.235146 6.524632 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093789 9.061963 7.971373 6.754738 27 C 8.751024 9.672306 9.444919 8.241375 7.146409 28 C 10.132824 11.058622 10.814650 9.593390 8.518188 29 C 10.859756 11.884550 11.769897 10.607431 9.452323 30 C 10.304330 11.425938 11.472133 10.405704 9.165787 31 C 8.940044 10.082327 10.183057 9.164761 7.896098 32 H 7.982294 8.432876 8.146363 7.365802 6.854333 33 H 9.077828 10.047916 10.109735 9.213200 8.150541 34 H 5.174314 6.057491 5.889050 4.773848 3.597148 35 H 6.796321 8.068481 8.396099 7.547153 6.170820 36 H 2.925989 4.245394 5.259719 5.275301 4.279303 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149836 8.788606 7.530022 6.536126 42 H 11.939416 12.954796 12.814477 11.632916 10.497727 43 H 11.007510 12.181126 12.313532 11.296718 10.024925 44 H 7.008696 8.169679 8.492708 7.736815 6.502470 45 H 5.355997 6.449644 6.740571 6.029482 4.845858 46 H 6.431643 7.416992 7.286513 6.129575 4.898057 47 H 6.784142 7.936639 8.077173 7.109199 5.797254 48 H 7.829238 8.930213 8.920998 7.809501 6.527305 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554549 5.485323 6.280370 7.059679 7.113793 33 H 3.026877 3.487290 3.855202 3.856297 3.435118 34 H 3.200808 3.615168 5.001466 5.883198 5.640056 35 H 2.739970 4.020298 4.968253 5.018359 4.062287 36 H 7.287989 8.332388 9.610019 10.006608 9.160405 37 H 8.325710 9.172167 10.535245 11.145490 10.466495 38 H 10.066368 10.689631 12.075827 12.870023 12.364825 39 H 8.212261 8.300869 9.605844 10.714768 10.652808 40 H 5.947438 6.223856 7.576558 8.563069 8.369577 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899993 4.950435 4.019815 45 H 3.456556 4.470872 5.687097 6.109394 5.412456 46 H 3.350332 3.701529 4.811684 5.527916 5.299266 47 H 4.010482 4.736435 5.665496 5.999400 5.443902 48 H 2.669618 3.181066 3.946565 4.291781 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409400 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886851 4.869240 0.000000 35 H 2.792339 7.124762 4.744675 3.536192 0.000000 36 H 7.799147 8.818176 8.532592 5.316175 5.198978 37 H 9.084511 8.445268 9.245004 5.701573 6.801168 38 H 11.008113 9.197425 10.888869 7.080185 8.937887 39 H 9.483511 7.405351 9.496182 5.052356 8.091736 40 H 7.155481 6.468798 7.561492 2.809115 5.629088 41 H 3.371488 5.128940 4.060098 3.180577 4.515075 42 H 3.388359 7.822335 4.617693 6.935595 6.025898 43 H 2.133850 7.911380 3.967268 6.558013 4.529552 44 H 2.788525 5.163079 2.713085 3.618786 2.592110 45 H 4.095022 4.590954 3.806557 2.511062 3.091583 46 H 4.293515 7.293232 6.157308 2.655530 3.062373 47 H 4.447099 8.529563 6.765451 3.931332 2.517693 48 H 3.119445 7.773440 5.643893 3.749559 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309661 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747396 4.295793 4.958643 2.481678 0.000000 41 H 8.267229 8.877219 10.190179 7.484691 5.566186 42 H 11.068919 12.228624 13.944414 11.701698 9.589310 43 H 9.644334 11.083465 13.086460 11.598474 9.273438 44 H 5.964855 7.004237 8.971396 8.267058 6.075249 45 H 4.824991 5.460584 7.270239 6.604294 4.538360 46 H 5.807138 6.867414 8.445316 6.357563 4.010951 47 H 5.388808 6.974143 8.871873 7.525307 5.128687 48 H 6.710656 8.108238 9.922741 8.075987 5.683239 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947206 4.492619 0.000000 45 H 4.550987 7.164389 6.059835 1.779224 0.000000 46 H 3.530345 6.492404 6.135807 4.755699 4.369865 47 H 4.901910 6.921627 6.028561 4.926375 4.844849 48 H 3.519742 5.195814 4.634687 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923678549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000014 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1631 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3123 1513. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000155 -0.000004316 -0.000002094 2 9 -0.000001221 -0.000001777 -0.000000543 3 9 0.000001867 0.000004330 0.000001578 4 8 0.000000698 0.000001357 0.000000382 5 7 -0.000002781 0.000000890 0.000001636 6 7 -0.000003151 0.000002154 0.000001900 7 7 -0.000004016 0.000003317 0.000002979 8 7 0.000000756 -0.000001184 -0.000000856 9 7 0.000001228 0.000001564 0.000000403 10 6 -0.000003664 0.000003022 0.000002569 11 6 -0.000003459 0.000001753 0.000001840 12 6 -0.000001902 -0.000000147 0.000000475 13 6 -0.000000001 -0.000000178 0.000000071 14 6 0.000000903 -0.000001411 -0.000001048 15 6 0.000002780 -0.000001203 -0.000001499 16 6 0.000000790 -0.000002289 -0.000001203 17 6 -0.000000001 -0.000003933 -0.000001897 18 6 0.000000451 -0.000002207 -0.000001404 19 6 0.000000872 0.000000955 -0.000000078 20 6 0.000000527 -0.000001432 -0.000000905 21 6 -0.000000154 -0.000002302 -0.000000893 22 6 0.000000013 -0.000001504 -0.000000761 23 6 0.000001021 0.000000061 -0.000000173 24 6 0.000001624 0.000000942 0.000000047 25 6 0.000001595 0.000000115 -0.000000418 26 6 0.000000281 0.000000631 0.000000238 27 6 0.000000968 0.000002211 0.000000842 28 6 0.000001325 0.000002809 0.000000847 29 6 0.000000546 0.000001858 0.000000793 30 6 -0.000000221 0.000000307 0.000000232 31 6 -0.000000343 -0.000000256 -0.000000140 32 1 -0.000004044 0.000004165 0.000003324 33 1 -0.000003506 0.000001343 0.000001690 34 1 0.000000668 0.000000834 0.000000164 35 1 0.000000334 -0.000002438 -0.000001292 36 1 -0.000000295 -0.000004854 -0.000002309 37 1 -0.000000903 -0.000003466 -0.000001420 38 1 -0.000000600 -0.000002097 -0.000000875 39 1 0.000002321 0.000002175 0.000000316 40 1 0.000002053 0.000000770 -0.000000251 41 1 0.000001504 0.000002990 0.000001036 42 1 0.000000747 0.000002361 0.000000929 43 1 -0.000000706 -0.000000505 -0.000000019 44 1 -0.000002593 -0.000001302 0.000000252 45 1 -0.000002187 -0.000000902 0.000000215 46 1 0.000003450 -0.000000198 -0.000001146 47 1 0.000003499 -0.000002249 -0.000002192 48 1 0.000003080 -0.000000759 -0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004854 RMS 0.000001840 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 0.000000078 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 17 116 DE= 2.55D-11 DEPred=-5.08D-12 R=-5.01D+00 Trust test=-5.01D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00221 0.00284 0.00354 0.00429 0.00713 Eigenvalues --- 0.01003 0.01102 0.01287 0.01416 0.01645 Eigenvalues --- 0.01728 0.01829 0.01945 0.02100 0.02111 Eigenvalues --- 0.02153 0.02161 0.02192 0.02202 0.02204 Eigenvalues --- 0.02209 0.02223 0.02229 0.02234 0.02240 Eigenvalues --- 0.02258 0.02268 0.02278 0.02297 0.02468 Eigenvalues --- 0.02491 0.02848 0.03170 0.03646 0.04549 Eigenvalues --- 0.04994 0.05199 0.05463 0.05573 0.05678 Eigenvalues --- 0.05853 0.05990 0.06440 0.06656 0.07084 Eigenvalues --- 0.08117 0.08288 0.08967 0.09808 0.12826 Eigenvalues --- 0.15296 0.15596 0.15939 0.15988 0.15992 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16039 0.16061 0.16175 0.16943 0.17590 Eigenvalues --- 0.18969 0.20590 0.21961 0.22083 0.22255 Eigenvalues --- 0.22806 0.23021 0.23501 0.23847 0.24374 Eigenvalues --- 0.24676 0.24894 0.24941 0.24990 0.25018 Eigenvalues --- 0.25244 0.25831 0.26309 0.27273 0.28241 Eigenvalues --- 0.29245 0.29436 0.30338 0.31441 0.32348 Eigenvalues --- 0.33364 0.33623 0.34392 0.34546 0.34647 Eigenvalues --- 0.34762 0.34895 0.35043 0.35404 0.35491 Eigenvalues --- 0.35540 0.35556 0.35571 0.35619 0.35736 Eigenvalues --- 0.35802 0.36012 0.36336 0.36496 0.37517 Eigenvalues --- 0.38540 0.39675 0.40567 0.42552 0.42867 Eigenvalues --- 0.43412 0.43874 0.45814 0.46197 0.46680 Eigenvalues --- 0.47001 0.47246 0.47569 0.47804 0.48052 Eigenvalues --- 0.48176 0.49249 0.50469 0.51283 0.52979 Eigenvalues --- 0.53506 0.54420 0.54893 0.57445 0.60256 Eigenvalues --- 0.64749 0.68602 1.29957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.48269415D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20988 0.79012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 0.00000 -0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 -0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 0.00000 1.95544 A9 2.00816 0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 0.00000 -0.00000 1.92697 A13 2.14274 0.00000 -0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 -0.00000 0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 -0.00000 0.00000 -0.00000 1.86515 A24 1.92140 0.00000 -0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 -0.00000 0.00000 1.92823 A29 1.88714 0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 0.00000 1.89791 A38 1.89467 -0.00000 -0.00000 0.00000 -0.00000 1.89467 A39 1.98747 0.00000 -0.00000 0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 -0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 -0.00000 0.00000 -0.00000 1.99403 A46 2.08462 0.00000 0.00000 -0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 -0.00000 0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.091311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963163 7.935180 6.652512 2 9 0 -2.032122 10.792577 2.892833 3 9 0 2.331531 9.568305 -0.072464 4 8 0 1.107684 8.410889 4.417652 5 7 0 1.139598 11.153865 5.063906 6 7 0 2.169594 10.877922 5.888367 7 7 0 2.735987 12.511855 4.433111 8 7 0 -0.479090 7.355688 6.488461 9 7 0 3.707052 4.240160 12.055733 10 6 0 3.099834 11.716730 5.474168 11 6 0 1.497555 12.123470 4.200602 12 6 0 -0.086619 10.387388 5.130825 13 6 0 -0.046796 9.169962 4.171861 14 6 0 -1.327759 8.298846 4.358226 15 6 0 -1.293954 7.069434 3.440517 16 6 0 -1.458094 7.853052 5.791284 17 6 0 -2.195129 7.250808 8.028181 18 6 0 -0.874518 7.014106 7.766941 19 6 0 2.935990 4.712641 11.333154 20 6 0 0.108775 6.431313 8.698233 21 6 0 -0.140780 6.387426 10.075638 22 6 0 0.780813 5.822363 10.942782 23 6 0 1.975719 5.298444 10.436276 24 6 0 2.241152 5.346118 9.063891 25 6 0 1.310402 5.910245 8.204079 26 6 0 0.049445 9.668487 2.734892 27 6 0 1.164453 9.370395 1.952910 28 6 0 1.249241 9.868022 0.661423 29 6 0 0.262429 10.663479 0.101314 30 6 0 -0.854617 10.967657 0.872856 31 6 0 -0.938851 10.468368 2.161510 32 1 0 4.072610 11.761372 5.942231 33 1 0 0.829890 12.506544 3.440790 34 1 0 1.008737 8.009118 5.298372 35 1 0 -2.196730 8.914568 4.111027 36 1 0 -2.751927 7.043160 8.929633 37 1 0 -1.053425 6.814253 10.477926 38 1 0 0.587609 5.791362 12.009055 39 1 0 3.170262 4.940178 8.680030 40 1 0 1.505433 5.945596 7.138536 41 1 0 1.961431 8.760577 2.358346 42 1 0 0.373062 11.032138 -0.911278 43 1 0 -1.659545 11.585396 0.492329 44 1 0 -0.930272 11.037350 4.891356 45 1 0 -0.179715 10.045054 6.163224 46 1 0 -0.401033 6.477162 3.649883 47 1 0 -2.177312 6.448394 3.604672 48 1 0 -1.274196 7.375591 2.392155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813184 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668265 4.225624 4.795681 0.000000 5 N 5.451261 3.860557 5.506088 2.818258 0.000000 6 N 5.965639 5.160904 6.105147 3.062173 1.347877 7 N 7.638848 5.297475 5.397061 4.412429 2.188721 8 N 2.556041 5.210821 7.472683 2.814169 4.367568 9 N 9.345573 12.642430 13.318196 9.082509 10.162518 10 C 7.242137 5.818447 5.997595 4.001684 2.080302 11 C 6.591786 3.992513 5.048116 3.739301 1.346685 12 C 4.074722 2.992954 5.795909 2.416925 1.447609 13 C 4.022874 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721919 3.834924 5.632898 2.919274 5.023957 16 C 1.735999 4.167894 7.189359 2.963320 4.262915 17 C 1.717763 6.240394 9.564617 5.028945 5.928000 18 C 2.540231 6.274857 8.846409 4.134956 5.338601 19 C 8.191043 11.527653 12.410921 8.052571 9.166235 20 C 3.985398 7.570122 9.576351 4.820779 6.047597 21 C 4.698849 8.635695 10.918530 6.137252 7.033901 22 C 6.073530 9.870021 11.737651 7.027420 7.944484 23 C 6.757352 10.156369 11.348654 6.831151 7.990458 24 C 6.293083 9.273983 10.065188 5.680238 7.137452 25 C 4.977056 7.951036 9.106332 4.542174 6.114361 26 C 5.237165 2.370959 3.619282 2.352255 2.969695 27 C 6.417423 3.622727 2.345928 2.645530 3.586039 28 C 7.574521 4.074474 1.341556 4.031444 4.587731 29 C 7.795271 3.615827 2.347506 4.941598 5.063321 30 C 6.859031 2.344670 3.606016 4.790957 4.645047 31 C 5.539312 1.354691 4.061545 3.675828 3.635074 32 H 8.040295 6.892398 6.634566 4.726612 3.121391 33 H 6.752761 3.380689 4.819868 4.219695 2.135455 34 H 4.197041 4.772954 5.746888 0.973076 3.156189 35 H 2.829447 2.244551 6.199525 3.356615 4.129590 36 H 2.454710 7.142773 10.642164 6.093049 6.854612 37 H 4.420110 8.620821 11.417244 6.629220 7.276895 38 H 6.774695 10.722904 12.777702 8.047471 8.791827 39 H 7.120377 9.736890 9.936256 5.870939 7.470599 40 H 4.915589 7.350750 8.112027 3.693113 5.618184 41 H 6.585800 4.512556 2.588095 2.256525 3.704496 42 H 8.827936 4.507056 2.584959 5.983988 6.025381 43 H 7.278142 2.555346 4.507364 5.757015 5.377800 44 H 4.105822 2.295230 6.118575 3.357970 2.080315 45 H 3.526834 3.832188 6.739247 2.715679 2.044149 46 H 4.207863 4.675081 5.556792 2.570019 5.122944 47 H 3.481009 4.404512 6.601882 3.911972 5.939083 48 H 4.616968 3.535664 4.887085 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447670 6.414611 0.000000 9 N 9.190216 11.290185 7.630519 0.000000 10 C 1.319282 1.359562 5.732030 9.979219 0.000000 11 C 2.202630 1.318566 5.645632 11.345992 2.086793 12 C 2.430019 3.601009 3.344908 10.006733 3.469656 13 C 3.282667 4.356648 2.974072 10.027450 4.252448 14 C 4.607000 5.853980 2.479453 10.053550 5.703581 15 C 5.700238 6.844385 3.167950 10.355520 6.711071 16 C 4.724339 6.414000 1.300721 8.886790 5.983584 17 C 6.065111 8.057236 2.307928 7.753767 7.382688 18 C 5.265428 7.373969 1.381142 6.861435 6.570156 19 C 8.260978 10.415293 6.489955 1.157538 9.133008 20 C 5.649306 7.878229 2.466404 5.387166 6.875803 21 C 6.560154 8.810365 3.730928 4.830874 7.750909 22 C 7.282479 9.536657 4.876414 3.507835 8.368223 23 C 7.200808 9.415376 5.083659 2.596174 8.190272 24 C 6.378866 8.546155 4.250991 3.510431 7.362618 25 C 5.547842 7.735228 2.869657 4.834082 6.661063 26 C 3.987752 4.264527 4.440457 11.389596 4.582991 27 C 4.332524 4.299986 5.227953 11.612543 4.652982 28 C 5.402582 4.840030 6.576726 12.943878 5.477676 29 C 6.096986 5.319722 7.230973 14.001163 6.166665 30 C 5.857410 5.287003 6.687477 13.824788 6.113171 31 C 4.870280 4.779168 5.350015 12.580566 5.370576 32 H 2.098774 2.151100 6.358174 9.699338 1.080449 33 H 3.230766 2.148938 6.126422 12.281222 3.148186 34 H 3.150511 4.899664 2.014178 8.194381 4.260279 35 H 5.106709 6.113584 3.321534 10.946374 6.145230 36 H 6.940898 8.957820 3.350043 7.703747 8.247763 37 H 6.925699 9.130285 4.066798 5.637160 8.143797 38 H 8.114099 10.352560 5.836259 3.484154 9.172024 39 H 6.637132 8.692250 4.894428 3.489060 7.496944 40 H 5.131459 7.207589 2.519779 5.651058 6.214356 41 H 4.121593 4.356222 4.998770 10.840695 4.443327 42 H 7.034663 6.027891 8.306538 15.012988 6.976953 43 H 6.654325 5.975683 7.432193 14.712755 6.891128 44 H 3.260157 3.978142 4.038433 10.910310 4.128315 45 H 2.507681 4.192817 2.725453 9.139224 3.744961 46 H 5.566473 6.846303 2.972445 9.619712 6.560272 47 H 6.612985 7.848081 3.467474 10.531973 7.687564 48 H 6.029055 6.828489 4.172806 11.314968 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823532 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956350 2.519632 1.506445 2.483365 17 C 7.213121 4.762208 4.813491 3.913986 4.678854 18 C 6.667166 4.353036 4.272873 3.670875 4.347060 19 C 10.385701 8.933521 8.947002 8.926928 9.259623 20 C 7.386342 5.330582 5.292679 4.938317 5.478907 21 C 8.372717 6.360330 6.527321 6.144204 6.769030 22 C 9.256061 7.441151 7.598469 7.344074 7.883135 23 C 9.257065 7.635339 7.636892 7.540430 7.922614 24 C 8.374785 6.804552 6.617284 6.602955 6.862151 25 C 7.393715 5.607260 5.359713 5.239838 5.551388 26 C 3.205038 2.505160 1.524030 2.531367 3.009602 27 C 3.569663 3.563509 2.535950 3.625588 3.681191 28 C 4.204104 4.693593 3.806596 4.771750 4.692899 29 C 4.523413 5.049162 4.346903 5.122644 5.146821 30 C 4.235860 4.365413 3.842878 4.415226 4.688501 31 C 3.582365 3.090258 2.554042 3.111854 3.648932 32 H 3.129744 4.454817 5.178718 6.607734 7.554658 33 H 1.081590 2.861299 3.526447 4.816832 5.837198 34 H 4.286249 2.623746 1.931511 2.535159 3.104354 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138266 5.720023 5.871747 4.950027 5.679504 37 H 8.608140 6.503345 6.806550 6.303174 7.046140 38 H 10.094332 8.299885 8.557980 8.275947 8.865302 39 H 8.629189 7.271604 6.968796 7.084549 7.205237 40 H 6.840880 5.127870 4.648345 4.614639 4.772308 41 H 3.862400 3.811517 2.736678 3.877046 3.824734 42 H 5.346663 6.093769 5.429759 6.175059 6.117196 43 H 4.899805 5.042317 4.687669 5.084944 5.405496 44 H 2.747934 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982368 4.193079 2.765704 2.163124 1.091755 47 H 6.787213 4.713365 3.502532 2.171118 1.092226 48 H 5.787524 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237162 5.763763 10.335504 6.785591 27 C 4.890112 7.258675 6.596397 10.621769 7.433172 28 C 6.140460 8.542987 7.946293 11.971170 8.814871 29 C 6.575291 8.973357 8.565769 12.989019 9.583416 30 C 5.852852 8.173776 7.947287 12.763689 9.096322 31 C 4.503860 6.807993 6.584598 11.500515 7.753972 32 H 6.773953 7.998808 7.095081 8.946427 7.191457 33 H 5.693390 7.603793 7.196351 11.290261 8.066545 34 H 2.520431 4.276874 3.260450 7.141405 3.854667 35 H 2.120298 4.255844 4.327322 9.806127 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671213 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773058 4.023581 2.683425 4.600162 2.149240 41 H 4.929687 7.190509 6.351824 9.893570 7.003712 42 H 7.640946 10.040319 9.644300 14.015375 10.657398 43 H 6.484589 8.710027 8.627453 13.633678 9.850299 44 H 3.350853 5.077149 4.945563 9.820728 6.065271 45 H 2.564657 3.917624 3.498758 8.054217 4.423643 46 H 2.756093 4.794456 4.178835 8.560485 5.074234 47 H 2.696592 4.495733 4.397929 9.428049 5.583086 48 H 3.437422 5.712135 5.401735 10.235157 6.524638 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093790 9.061960 7.971366 6.754732 27 C 8.751025 9.672306 9.444916 8.241367 7.146402 28 C 10.132826 11.058623 10.814646 9.593382 8.518181 29 C 10.859758 11.884551 11.769894 10.607424 9.452316 30 C 10.304333 11.425939 11.472130 10.405697 9.165782 31 C 8.940046 10.082329 10.183054 9.164755 7.896092 32 H 7.982293 8.432868 8.146338 7.365764 6.854301 33 H 9.077831 10.047914 10.109721 9.213177 8.150521 34 H 5.174316 6.057493 5.889047 4.773841 3.597139 35 H 6.796320 8.068480 8.396098 7.547152 6.170820 36 H 2.925988 4.245393 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343125 9.149836 8.788602 7.530014 6.536117 42 H 11.939418 12.954796 12.814474 11.632909 10.497720 43 H 11.007513 12.181127 12.313529 11.296712 10.024920 44 H 7.008699 8.169679 8.492701 7.736802 6.502458 45 H 5.356000 6.449644 6.740562 6.029466 4.845842 46 H 6.431650 7.417001 7.286526 6.129591 4.898072 47 H 6.784141 7.936641 8.077181 7.109212 5.797266 48 H 7.829241 8.930219 8.921008 7.809513 6.527316 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554552 5.485328 6.280377 7.059686 7.113798 33 H 3.026873 3.487284 3.855196 3.856294 3.435116 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062288 36 H 7.287993 8.332390 9.610020 10.006611 9.160410 37 H 8.325716 9.172172 10.535251 11.145496 10.466502 38 H 10.066370 10.689634 12.075830 12.870026 12.364828 39 H 8.212251 8.300857 9.605833 10.714757 10.652798 40 H 5.947428 6.223844 7.576547 8.563058 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019816 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350327 3.701522 4.811677 5.527908 5.299260 47 H 4.010481 4.736434 5.665495 5.999400 5.443903 48 H 2.669618 3.181067 3.946565 4.291779 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409404 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886847 4.869234 0.000000 35 H 2.792341 7.124761 4.744675 3.536191 0.000000 36 H 7.799153 8.818185 8.532607 5.316176 5.198979 37 H 9.084518 8.445279 9.245017 5.701579 6.801168 38 H 11.008116 9.197424 10.888873 7.080188 8.937887 39 H 9.483501 7.405299 9.496150 5.052346 8.091735 40 H 7.155472 6.468754 7.561463 2.809099 5.629087 41 H 3.371488 5.128946 4.060091 3.180576 4.515075 42 H 3.388359 7.822342 4.617690 6.935595 6.025900 43 H 2.133850 7.911384 3.967269 6.558013 4.529554 44 H 2.788526 5.163078 2.713088 3.618785 2.592109 45 H 4.095022 4.590953 3.806558 2.511060 3.091580 46 H 4.293510 7.293231 6.157300 2.655534 3.062373 47 H 4.447099 8.529563 6.765450 3.931334 2.517695 48 H 3.119442 7.773445 5.643890 3.749565 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877224 10.190182 7.484678 5.566172 42 H 11.068922 12.228630 13.944417 11.701687 9.589300 43 H 9.644340 11.083471 13.086463 11.598465 9.273430 44 H 5.964869 7.004247 8.971399 8.267039 6.075231 45 H 4.825004 5.460595 7.270242 6.604272 4.538338 46 H 5.807135 6.867417 8.445324 6.357582 4.010970 47 H 5.388797 6.974137 8.871873 7.525324 5.128705 48 H 6.710650 8.108239 9.922745 8.076002 5.683253 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530338 6.492397 6.135801 4.755698 4.369866 47 H 4.901909 6.921627 6.028562 4.926376 4.844848 48 H 3.519745 5.195812 4.634683 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924313048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000006 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3520 3378. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3211 2679. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 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 0.000000008 -0.000004257 -0.000002099 2 9 -0.000001172 -0.000001821 -0.000000541 3 9 0.000001950 0.000004334 0.000001530 4 8 0.000000724 0.000001292 0.000000391 5 7 -0.000002814 0.000001056 0.000001430 6 7 -0.000002998 0.000001966 0.000001918 7 7 -0.000004074 0.000003187 0.000002867 8 7 0.000000772 -0.000001326 -0.000000910 9 7 0.000001214 0.000001517 0.000000393 10 6 -0.000003716 0.000003208 0.000002704 11 6 -0.000003456 0.000001822 0.000001927 12 6 -0.000001977 -0.000000323 0.000000449 13 6 -0.000000009 -0.000000025 0.000000024 14 6 0.000000879 -0.000001511 -0.000001033 15 6 0.000002833 -0.000001171 -0.000001477 16 6 0.000000584 -0.000002195 -0.000001298 17 6 0.000000001 -0.000003874 -0.000001914 18 6 0.000000421 -0.000002242 -0.000001214 19 6 0.000001015 0.000000919 0.000000054 20 6 0.000000569 -0.000001439 -0.000000878 21 6 -0.000000157 -0.000002230 -0.000001022 22 6 -0.000000005 -0.000001467 -0.000000722 23 6 0.000000918 0.000000094 -0.000000213 24 6 0.000001630 0.000000897 -0.000000058 25 6 0.000001494 0.000000122 -0.000000392 26 6 0.000000247 0.000000671 0.000000238 27 6 0.000001009 0.000002247 0.000000799 28 6 0.000001216 0.000002801 0.000000998 29 6 0.000000570 0.000001862 0.000000742 30 6 -0.000000220 0.000000287 0.000000207 31 6 -0.000000358 -0.000000285 -0.000000024 32 1 -0.000004051 0.000004168 0.000003323 33 1 -0.000003470 0.000001304 0.000001737 34 1 0.000000699 0.000000836 0.000000197 35 1 0.000000328 -0.000002461 -0.000001299 36 1 -0.000000262 -0.000004844 -0.000002306 37 1 -0.000000879 -0.000003429 -0.000001416 38 1 -0.000000574 -0.000002076 -0.000000851 39 1 0.000002318 0.000002122 0.000000321 40 1 0.000002038 0.000000747 -0.000000269 41 1 0.000001503 0.000003017 0.000001022 42 1 0.000000737 0.000002360 0.000000928 43 1 -0.000000717 -0.000000516 -0.000000032 44 1 -0.000002587 -0.000001280 0.000000201 45 1 -0.000002184 -0.000000858 0.000000257 46 1 0.000003427 -0.000000201 -0.000001160 47 1 0.000003486 -0.000002243 -0.000002194 48 1 0.000003091 -0.000000760 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004844 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000017 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 117 DE= -9.09D-13 DEPred=-2.09D-11 R= 4.35D-02 Trust test= 4.35D-02 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00221 0.00284 0.00354 0.00429 0.00713 Eigenvalues --- 0.01003 0.01102 0.01287 0.01416 0.01645 Eigenvalues --- 0.01728 0.01829 0.01945 0.02100 0.02111 Eigenvalues --- 0.02153 0.02161 0.02192 0.02202 0.02204 Eigenvalues --- 0.02209 0.02223 0.02229 0.02234 0.02240 Eigenvalues --- 0.02258 0.02268 0.02278 0.02297 0.02468 Eigenvalues --- 0.02491 0.02848 0.03170 0.03646 0.04549 Eigenvalues --- 0.04994 0.05199 0.05463 0.05573 0.05678 Eigenvalues --- 0.05853 0.05990 0.06440 0.06656 0.07084 Eigenvalues --- 0.08117 0.08288 0.08967 0.09808 0.12826 Eigenvalues --- 0.15296 0.15596 0.15939 0.15988 0.15992 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16039 0.16061 0.16175 0.16943 0.17590 Eigenvalues --- 0.18969 0.20590 0.21961 0.22083 0.22255 Eigenvalues --- 0.22806 0.23021 0.23501 0.23847 0.24374 Eigenvalues --- 0.24676 0.24894 0.24941 0.24990 0.25018 Eigenvalues --- 0.25244 0.25831 0.26309 0.27273 0.28241 Eigenvalues --- 0.29245 0.29436 0.30338 0.31441 0.32348 Eigenvalues --- 0.33364 0.33623 0.34392 0.34546 0.34647 Eigenvalues --- 0.34762 0.34895 0.35043 0.35404 0.35491 Eigenvalues --- 0.35540 0.35556 0.35571 0.35619 0.35736 Eigenvalues --- 0.35802 0.36012 0.36336 0.36496 0.37517 Eigenvalues --- 0.38540 0.39675 0.40567 0.42552 0.42867 Eigenvalues --- 0.43412 0.43874 0.45814 0.46197 0.46680 Eigenvalues --- 0.47001 0.47246 0.47569 0.47804 0.48052 Eigenvalues --- 0.48176 0.49249 0.50469 0.51283 0.52979 Eigenvalues --- 0.53506 0.54420 0.54893 0.57445 0.60256 Eigenvalues --- 0.64749 0.68602 1.29957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.55588760D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21070241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92696 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 -0.00000 1.89790 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 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A59 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 -0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.02885 D49 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D50 2.04105 0.00000 0.00000 -0.00000 -0.00000 2.04105 D51 -1.06463 0.00000 0.00000 -0.00000 -0.00000 -1.06463 D52 -2.12896 -0.00000 0.00000 -0.00000 -0.00000 -2.12896 D53 1.04855 -0.00000 0.00000 -0.00000 -0.00000 1.04855 D54 1.01112 -0.00000 0.00000 0.00000 0.00000 1.01112 D55 3.10624 -0.00000 0.00000 0.00000 0.00000 3.10624 D56 -1.08155 -0.00000 0.00000 0.00000 0.00000 -1.08155 D57 -1.12194 0.00000 0.00000 0.00000 0.00000 -1.12194 D58 0.97318 0.00000 0.00000 0.00000 0.00000 0.97318 D59 3.06858 0.00000 0.00000 0.00000 0.00000 3.06858 D60 3.09275 -0.00000 0.00000 0.00000 0.00000 3.09276 D61 -1.09531 -0.00000 0.00000 0.00000 0.00000 -1.09531 D62 1.00009 -0.00000 0.00000 0.00000 0.00000 1.00009 D63 2.35202 -0.00000 0.00000 -0.00001 -0.00001 2.35200 D64 -0.81075 -0.00000 0.00000 -0.00001 -0.00001 -0.81076 D65 -1.79306 -0.00000 0.00000 -0.00001 -0.00001 -1.79307 D66 1.32735 -0.00000 0.00000 -0.00001 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-3.13936 D85 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11464 -0.00000 0.00000 0.00000 0.00000 -3.11464 D88 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D89 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D90 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D92 -3.12978 0.00000 0.00000 0.00000 0.00000 -3.12978 D93 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D94 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D95 -0.00540 0.00000 0.00000 -0.00000 -0.00000 -0.00540 D96 3.13900 0.00000 0.00000 -0.00000 -0.00000 3.13900 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 -0.00000 -0.00000 0.02456 D103 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0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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=-2.085579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963157 7.935195 6.652517 2 9 0 -2.032123 10.792571 2.892830 3 9 0 2.331537 9.568311 -0.072461 4 8 0 1.107688 8.410891 4.417654 5 7 0 1.139591 11.153871 5.063904 6 7 0 2.169594 10.877929 5.888358 7 7 0 2.735970 12.511873 4.433107 8 7 0 -0.479089 7.355683 6.488460 9 7 0 3.707044 4.240139 12.055730 10 6 0 3.099826 11.716746 5.474159 11 6 0 1.497538 12.123483 4.200603 12 6 0 -0.086621 10.387388 5.130825 13 6 0 -0.046794 9.169962 4.171862 14 6 0 -1.327755 8.298843 4.358226 15 6 0 -1.293944 7.069429 3.440520 16 6 0 -1.458091 7.853052 5.791285 17 6 0 -2.195124 7.250821 8.028187 18 6 0 -0.874516 7.014108 7.766943 19 6 0 2.935984 4.712624 11.333151 20 6 0 0.108775 6.431311 8.698234 21 6 0 -0.140772 6.387439 10.075641 22 6 0 0.780818 5.822371 10.942784 23 6 0 1.975715 5.298433 10.436275 24 6 0 2.241140 5.346092 9.063888 25 6 0 1.310392 5.910224 8.204077 26 6 0 0.049448 9.668486 2.734893 27 6 0 1.164458 9.370398 1.952912 28 6 0 1.249246 9.868025 0.661425 29 6 0 0.262432 10.663478 0.101314 30 6 0 -0.854615 10.967653 0.872855 31 6 0 -0.938850 10.468364 2.161508 32 1 0 4.072605 11.761391 5.942218 33 1 0 0.829868 12.506558 3.440796 34 1 0 1.008740 8.009119 5.298373 35 1 0 -2.196727 8.914562 4.111023 36 1 0 -2.751921 7.043180 8.929640 37 1 0 -1.053409 6.814281 10.477931 38 1 0 0.587621 5.791381 12.009058 39 1 0 3.170243 4.940137 8.680025 40 1 0 1.505418 5.945565 7.138533 41 1 0 1.961437 8.760583 2.358349 42 1 0 0.373066 11.032137 -0.911278 43 1 0 -1.659545 11.585389 0.492326 44 1 0 -0.930278 11.037346 4.891355 45 1 0 -0.179715 10.045055 6.163225 46 1 0 -0.401023 6.477159 3.649890 47 1 0 -2.177301 6.448387 3.604674 48 1 0 -1.274183 7.375584 2.392157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813177 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668263 4.225625 4.795681 0.000000 5 N 5.451249 3.860554 5.506086 2.818262 0.000000 6 N 5.965631 5.160901 6.105136 3.062171 1.347877 7 N 7.638836 5.297468 5.397060 4.412436 2.188721 8 N 2.556041 5.210823 7.472685 2.814171 4.367576 9 N 9.345573 12.642434 13.318199 9.082512 10.162536 10 C 7.242128 5.818442 5.997586 4.001687 2.080302 11 C 6.591771 3.992506 5.048122 3.739309 1.346685 12 C 4.074709 2.992954 5.795909 2.416925 1.447609 13 C 4.022869 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438743 3.838876 15 C 3.721927 3.834926 5.632900 2.919272 5.023957 16 C 1.735999 4.167892 7.189361 2.963320 4.262915 17 C 1.717763 6.240389 9.564618 5.028944 5.927993 18 C 2.540230 6.274856 8.846410 4.134957 5.338603 19 C 8.191042 11.527657 12.410924 8.052574 9.166251 20 C 3.985398 7.570123 9.576353 4.820781 6.047604 21 C 4.698849 8.635692 10.918527 6.137249 7.033897 22 C 6.073530 9.870020 11.737649 7.027417 7.944485 23 C 6.757352 10.156372 11.348656 6.831154 7.990472 24 C 6.293082 9.273989 10.065196 5.680246 7.137477 25 C 4.977055 7.951042 9.106339 4.542183 6.114385 26 C 5.237162 2.370959 3.619282 2.352255 2.969693 27 C 6.417421 3.622727 2.345928 2.645530 3.586038 28 C 7.574520 4.074473 1.341556 4.031444 4.587728 29 C 7.795268 3.615827 2.347506 4.941599 5.063318 30 C 6.859026 2.344670 3.606016 4.790957 4.645044 31 C 5.539307 1.354691 4.061545 3.675828 3.635071 32 H 8.040289 6.892393 6.634551 4.726613 3.121391 33 H 6.752744 3.380682 4.819884 4.219706 2.135455 34 H 4.197039 4.772954 5.746888 0.973076 3.156195 35 H 2.829446 2.244550 6.199524 3.356615 4.129589 36 H 2.454711 7.142767 10.642164 6.093048 6.854602 37 H 4.420110 8.620814 11.417237 6.629212 7.276880 38 H 6.774696 10.722900 12.777697 8.047466 8.791822 39 H 7.120376 9.736900 9.936268 5.870951 7.470634 40 H 4.915588 7.350759 8.112040 3.693129 5.618218 41 H 6.585800 4.512556 2.588095 2.256526 3.704496 42 H 8.827934 4.507056 2.584959 5.983988 6.025378 43 H 7.278136 2.555346 4.507364 5.757015 5.377796 44 H 4.105804 2.295230 6.118576 3.357970 2.080315 45 H 3.526821 3.832190 6.739247 2.715680 2.044150 46 H 4.207870 4.675084 5.556798 2.570017 5.122945 47 H 3.481022 4.404513 6.601884 3.911970 5.939083 48 H 4.616976 3.535668 4.887086 3.293601 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447680 6.414621 0.000000 9 N 9.190239 11.290214 7.630518 0.000000 10 C 1.319282 1.359561 5.732042 9.979250 0.000000 11 C 2.202630 1.318566 5.645641 11.346014 2.086793 12 C 2.430019 3.601009 3.344912 10.006741 3.469657 13 C 3.282664 4.356649 2.974074 10.027454 4.252447 14 C 4.606999 5.853981 2.479453 10.053549 5.703582 15 C 5.700235 6.844387 3.167944 10.355511 6.711070 16 C 4.724342 6.414001 1.300721 8.886790 5.983587 17 C 6.065109 8.057230 2.307928 7.753767 7.382685 18 C 5.265434 7.373973 1.381142 6.861435 6.570164 19 C 8.261000 10.415320 6.489955 1.157538 9.133036 20 C 5.649318 7.878242 2.466404 5.387165 6.875818 21 C 6.560155 8.810364 3.730927 4.830874 7.750911 22 C 7.282485 9.536663 4.876414 3.507834 8.368232 23 C 7.200828 9.415399 5.083658 2.596174 8.190297 24 C 6.378898 8.546192 4.250991 3.510431 7.362658 25 C 5.547872 7.735261 2.869658 4.834082 6.661098 26 C 3.987745 4.264526 4.440459 11.389599 4.582986 27 C 4.332514 4.299986 5.227955 11.612546 4.652975 28 C 5.402571 4.840028 6.576728 12.943881 5.477667 29 C 6.096977 5.319716 7.230975 14.001167 6.166656 30 C 5.857403 5.286995 6.687479 13.824792 6.113162 31 C 4.870275 4.779162 5.350017 12.580570 5.370570 32 H 2.098774 2.151100 6.358188 9.699375 1.080449 33 H 3.230766 2.148938 6.126429 12.281241 3.148186 34 H 3.150514 4.899673 2.014180 8.194384 4.260287 35 H 5.106710 6.113581 3.321535 10.946374 6.145230 36 H 6.940894 8.957810 3.350043 7.703746 8.247758 37 H 6.925689 9.130270 4.066796 5.637160 8.143786 38 H 8.114098 10.352558 5.836258 3.484154 9.172024 39 H 6.637174 8.692300 4.894429 3.489060 7.496997 40 H 5.131500 7.207634 2.519781 5.651058 6.214404 41 H 4.121583 4.356225 4.998772 10.840698 4.443321 42 H 7.034653 6.027884 8.306540 15.012992 6.976942 43 H 6.654319 5.975674 7.432194 14.712759 6.891119 44 H 3.260158 3.978139 4.038435 10.910318 4.128315 45 H 2.507685 4.192817 2.725459 9.139232 3.744963 46 H 5.566470 6.846307 2.972437 9.619699 6.560273 47 H 6.612984 7.848082 3.467469 10.531962 7.687565 48 H 6.029050 6.828489 4.172802 11.314958 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333028 1.550266 0.000000 14 C 4.757625 2.549381 1.560270 0.000000 15 C 5.823535 3.914538 2.549997 1.534531 0.000000 16 C 5.431629 2.956348 2.519632 1.506445 2.483365 17 C 7.213112 4.762199 4.813488 3.913987 4.678858 18 C 6.667168 4.353035 4.272872 3.670875 4.347058 19 C 10.385721 8.933529 8.947005 8.926927 9.259614 20 C 7.386350 5.330584 5.292680 4.938316 5.478903 21 C 8.372713 6.360324 6.527317 6.144203 6.769028 22 C 9.256063 7.441149 7.598467 7.344073 7.883131 23 C 9.257082 7.635345 7.636894 7.540429 7.922606 24 C 8.374814 6.804566 6.617291 6.602955 6.862141 25 C 7.393742 5.607274 5.359721 5.239838 5.551378 26 C 3.205040 2.505160 1.524030 2.531367 3.009603 27 C 3.569668 3.563509 2.535950 3.625588 3.681192 28 C 4.204108 4.693593 3.806597 4.771750 4.692901 29 C 4.523413 5.049162 4.346903 5.122645 5.146823 30 C 4.235857 4.365414 3.842879 4.415226 4.688503 31 C 3.582362 3.090258 2.554043 3.111854 3.648934 32 H 3.129744 4.454818 5.178717 6.607734 7.554657 33 H 1.081590 2.861299 3.526452 4.816833 5.837204 34 H 4.286258 2.623748 1.931511 2.535158 3.104350 35 H 4.894159 2.767988 2.165905 1.093312 2.160812 36 H 8.138254 5.720013 5.871744 4.950027 5.679509 37 H 8.608124 6.503331 6.806542 6.303172 7.046141 38 H 10.094327 8.299878 8.557975 8.275945 8.865300 39 H 8.629230 7.271624 6.968807 7.084549 7.205224 40 H 6.840918 5.127892 4.648358 4.614639 4.772295 41 H 3.862408 3.811516 2.736678 3.877047 3.824735 42 H 5.346663 6.093769 5.429759 6.175059 6.117199 43 H 4.899800 5.042318 4.687668 5.084943 5.405498 44 H 2.747931 1.091580 2.187542 2.818087 4.240464 45 H 3.314351 1.091654 2.179217 2.761390 4.184373 46 H 5.982373 4.193078 2.765704 2.163124 1.091755 47 H 6.787215 4.713365 3.502532 2.171118 1.092226 48 H 5.787526 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486659 3.723963 1.399860 26 C 3.861348 6.237160 5.763763 10.335507 6.785592 27 C 4.890113 7.258675 6.596398 10.621772 7.433173 28 C 6.140460 8.542987 7.946294 11.971173 8.814873 29 C 6.575291 8.973356 8.565770 12.989022 9.583417 30 C 5.852852 8.173774 7.947286 12.763692 9.096322 31 C 4.503859 6.807990 6.584597 11.500518 7.753973 32 H 6.773957 7.998808 7.095091 8.946462 7.191475 33 H 5.693388 7.603782 7.196351 11.290279 8.066551 34 H 2.520432 4.276873 3.260450 7.141408 3.854669 35 H 2.120299 4.255844 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737759 2.724223 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671213 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773059 4.023579 2.683425 4.600162 2.149239 41 H 4.929688 7.190510 6.351825 9.893573 7.003713 42 H 7.640946 10.040317 9.644300 14.015379 10.657400 43 H 6.484588 8.710024 8.627452 13.633682 9.850300 44 H 3.350849 5.077137 4.945559 9.820734 6.065271 45 H 2.564657 3.917614 3.498757 8.054225 4.423646 46 H 2.756093 4.794459 4.178832 8.560474 5.074227 47 H 2.696593 4.495741 4.397928 9.428039 5.583081 48 H 3.437422 5.712139 5.401733 10.235147 6.524633 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042887 9.093788 9.061963 7.971373 6.754739 27 C 8.751022 9.672304 9.444919 8.241375 7.146409 28 C 10.132823 11.058620 10.814649 9.593389 8.518189 29 C 10.859755 11.884549 11.769897 10.607432 9.452323 30 C 10.304329 11.425937 11.472133 10.405704 9.165788 31 C 8.940043 10.082327 10.183057 9.164762 7.896099 32 H 7.982298 8.432880 8.146369 7.365809 6.854340 33 H 9.077826 10.047914 10.109736 9.213204 8.150544 34 H 5.174313 6.057491 5.889049 4.773848 3.597148 35 H 6.796320 8.068481 8.396099 7.547153 6.170821 36 H 2.925989 4.245394 5.259718 5.275301 4.279302 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149834 8.788605 7.530022 6.536126 42 H 11.939415 12.954794 12.814477 11.632916 10.497727 43 H 11.007510 12.181125 12.313531 11.296718 10.024926 44 H 7.008692 8.169676 8.492706 7.736814 6.502470 45 H 5.355994 6.449641 6.740568 6.029481 4.845857 46 H 6.431645 7.416994 7.286515 6.129577 4.898059 47 H 6.784142 7.936638 8.077173 7.109198 5.797253 48 H 7.829239 8.930214 8.921000 7.809502 6.527306 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554545 5.485319 6.280364 7.059673 7.113787 33 H 3.026880 3.487298 3.855210 3.856302 3.435119 34 H 3.200808 3.615167 5.001466 5.883198 5.640055 35 H 2.739970 4.020297 4.968254 5.018359 4.062287 36 H 7.287990 8.332389 9.610019 10.006609 9.160407 37 H 8.325708 9.172165 10.535244 11.145489 10.466494 38 H 10.066366 10.689629 12.075825 12.870021 12.364824 39 H 8.212262 8.300869 9.605845 10.714769 10.652809 40 H 5.947440 6.223857 7.576559 8.563070 8.369579 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109395 5.412457 46 H 3.350330 3.701526 4.811682 5.527913 5.299264 47 H 4.010482 4.736435 5.665497 5.999401 5.443904 48 H 2.669620 3.181067 3.946566 4.291782 3.922662 31 32 33 34 35 31 C 0.000000 32 H 6.409396 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886854 4.869244 0.000000 35 H 2.792340 7.124761 4.744672 3.536191 0.000000 36 H 7.799149 8.818183 8.532592 5.316175 5.198979 37 H 9.084510 8.445271 9.244999 5.701571 6.801167 38 H 11.008112 9.197428 10.888866 7.080184 8.937887 39 H 9.483512 7.405359 9.496188 5.052357 8.091736 40 H 7.155483 6.468806 7.561498 2.809116 5.629089 41 H 3.371488 5.128937 4.060107 3.180576 4.515075 42 H 3.388359 7.822327 4.617698 6.935595 6.025899 43 H 2.133850 7.911374 3.967267 6.558013 4.529552 44 H 2.788526 5.163079 2.713083 3.618786 2.592108 45 H 4.095023 4.590956 3.806556 2.511062 3.091583 46 H 4.293513 7.293231 6.157310 2.655528 3.062373 47 H 4.447100 8.529563 6.765453 3.931330 2.517695 48 H 3.119445 7.773440 5.643897 3.749559 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309662 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747395 4.295794 4.958643 2.481678 0.000000 41 H 8.267229 8.877217 10.190177 7.484691 5.566187 42 H 11.068920 12.228622 13.944413 11.701698 9.589311 43 H 9.644336 11.083463 13.086459 11.598475 9.273439 44 H 5.964855 7.004231 8.971391 8.267057 6.075249 45 H 4.824993 5.460579 7.270235 6.604293 4.538361 46 H 5.807139 6.867416 8.445319 6.357565 4.010952 47 H 5.388807 6.974143 8.871873 7.525306 5.128685 48 H 6.710655 8.108239 9.922742 8.075989 5.683240 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467861 5.947208 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530342 6.492402 6.135805 4.755697 4.369864 47 H 4.901910 6.921629 6.028563 4.926374 4.844848 48 H 3.519744 5.195814 4.634687 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922916525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000002 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1283 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1719. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2833 2383. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000252 -0.000004279 -0.000002100 2 9 -0.000001185 -0.000001814 -0.000000530 3 9 0.000001891 0.000004326 0.000001575 4 8 0.000000708 0.000001396 0.000000423 5 7 -0.000002585 0.000000817 0.000001561 6 7 -0.000003299 0.000002279 0.000002046 7 7 -0.000004039 0.000003477 0.000002872 8 7 0.000000772 -0.000001246 -0.000000822 9 7 0.000001249 0.000001517 0.000000416 10 6 -0.000003755 0.000002834 0.000002538 11 6 -0.000003278 0.000001815 0.000001853 12 6 -0.000002020 -0.000000186 0.000000488 13 6 0.000000141 -0.000000118 -0.000000039 14 6 0.000000666 -0.000001554 -0.000001102 15 6 0.000002893 -0.000001199 -0.000001520 16 6 0.000000861 -0.000002207 -0.000001192 17 6 0.000000085 -0.000003882 -0.000001973 18 6 0.000000489 -0.000002236 -0.000001372 19 6 0.000001075 0.000000878 0.000000133 20 6 0.000000564 -0.000001443 -0.000000946 21 6 -0.000000187 -0.000002249 -0.000001008 22 6 -0.000000131 -0.000001451 -0.000000648 23 6 0.000000915 0.000000103 -0.000000301 24 6 0.000001728 0.000000910 -0.000000118 25 6 0.000001431 0.000000198 -0.000000411 26 6 0.000000198 0.000000638 0.000000338 27 6 0.000000945 0.000002277 0.000000799 28 6 0.000001360 0.000002791 0.000000905 29 6 0.000000479 0.000001849 0.000000836 30 6 -0.000000234 0.000000321 0.000000154 31 6 -0.000000326 -0.000000289 -0.000000031 32 1 -0.000004051 0.000004180 0.000003309 33 1 -0.000003515 0.000001282 0.000001709 34 1 0.000000712 0.000000810 0.000000222 35 1 0.000000306 -0.000002468 -0.000001278 36 1 -0.000000296 -0.000004848 -0.000002323 37 1 -0.000000888 -0.000003492 -0.000001419 38 1 -0.000000591 -0.000002115 -0.000000843 39 1 0.000002340 0.000002160 0.000000324 40 1 0.000002052 0.000000765 -0.000000220 41 1 0.000001525 0.000002977 0.000001026 42 1 0.000000743 0.000002364 0.000000915 43 1 -0.000000687 -0.000000510 -0.000000034 44 1 -0.000002594 -0.000001284 0.000000250 45 1 -0.000002162 -0.000000915 0.000000183 46 1 0.000003398 -0.000000209 -0.000001154 47 1 0.000003475 -0.000002241 -0.000002186 48 1 0.000003068 -0.000000731 -0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004848 RMS 0.000001840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000075 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= 4.37D-11 DEPred=-2.09D-12 R=-2.09D+01 Trust test=-2.09D+01 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00221 0.00284 0.00354 0.00429 0.00713 Eigenvalues --- 0.01003 0.01102 0.01287 0.01416 0.01645 Eigenvalues --- 0.01728 0.01829 0.01945 0.02100 0.02111 Eigenvalues --- 0.02153 0.02161 0.02192 0.02202 0.02204 Eigenvalues --- 0.02209 0.02223 0.02229 0.02234 0.02240 Eigenvalues --- 0.02258 0.02268 0.02278 0.02297 0.02468 Eigenvalues --- 0.02491 0.02848 0.03170 0.03646 0.04549 Eigenvalues --- 0.04994 0.05199 0.05463 0.05573 0.05678 Eigenvalues --- 0.05853 0.05990 0.06440 0.06656 0.07084 Eigenvalues --- 0.08117 0.08288 0.08967 0.09808 0.12826 Eigenvalues --- 0.15296 0.15596 0.15939 0.15988 0.15992 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16039 0.16061 0.16175 0.16943 0.17590 Eigenvalues --- 0.18969 0.20590 0.21961 0.22083 0.22255 Eigenvalues --- 0.22806 0.23021 0.23501 0.23847 0.24374 Eigenvalues --- 0.24676 0.24894 0.24941 0.24990 0.25018 Eigenvalues --- 0.25244 0.25831 0.26309 0.27273 0.28241 Eigenvalues --- 0.29245 0.29436 0.30338 0.31441 0.32348 Eigenvalues --- 0.33364 0.33623 0.34392 0.34546 0.34647 Eigenvalues --- 0.34762 0.34895 0.35043 0.35404 0.35491 Eigenvalues --- 0.35540 0.35556 0.35571 0.35619 0.35736 Eigenvalues --- 0.35802 0.36012 0.36336 0.36496 0.37517 Eigenvalues --- 0.38540 0.39675 0.40567 0.42552 0.42867 Eigenvalues --- 0.43412 0.43874 0.45814 0.46197 0.46680 Eigenvalues --- 0.47001 0.47246 0.47569 0.47804 0.48052 Eigenvalues --- 0.48176 0.49249 0.50469 0.51283 0.52979 Eigenvalues --- 0.53506 0.54420 0.54893 0.57445 0.60256 Eigenvalues --- 0.64749 0.68602 1.29957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.40186377D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13067 0.86933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 -0.00000 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-0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 -0.00000 0.00000 -3.13488 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 -0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 -0.00000 0.00000 -3.10787 D102 0.02456 0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 -0.00000 0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 -0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 0.00000 -0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.132635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963162 7.935183 6.652513 2 9 0 -2.032123 10.792576 2.892832 3 9 0 2.331532 9.568306 -0.072464 4 8 0 1.107685 8.410889 4.417652 5 7 0 1.139597 11.153865 5.063906 6 7 0 2.169594 10.877922 5.888366 7 7 0 2.735985 12.511857 4.433111 8 7 0 -0.479090 7.355687 6.488460 9 7 0 3.707051 4.240157 12.055732 10 6 0 3.099832 11.716732 5.474168 11 6 0 1.497553 12.123471 4.200602 12 6 0 -0.086619 10.387388 5.130825 13 6 0 -0.046796 9.169962 4.171861 14 6 0 -1.327759 8.298845 4.358226 15 6 0 -1.293953 7.069433 3.440518 16 6 0 -1.458094 7.853052 5.791284 17 6 0 -2.195128 7.250810 8.028182 18 6 0 -0.874517 7.014106 7.766941 19 6 0 2.935990 4.712639 11.333153 20 6 0 0.108775 6.431313 8.698233 21 6 0 -0.140779 6.387429 10.075638 22 6 0 0.780814 5.822365 10.942782 23 6 0 1.975719 5.298443 10.436276 24 6 0 2.241150 5.346114 9.063890 25 6 0 1.310400 5.910242 8.204079 26 6 0 0.049445 9.668487 2.734892 27 6 0 1.164454 9.370396 1.952910 28 6 0 1.249241 9.868023 0.661423 29 6 0 0.262429 10.663479 0.101314 30 6 0 -0.854617 10.967656 0.872856 31 6 0 -0.938851 10.468367 2.161509 32 1 0 4.072609 11.761374 5.942231 33 1 0 0.829888 12.506545 3.440791 34 1 0 1.008737 8.009118 5.298371 35 1 0 -2.196730 8.914567 4.111026 36 1 0 -2.751926 7.043164 8.929634 37 1 0 -1.053422 6.814257 10.477927 38 1 0 0.587611 5.791365 12.009055 39 1 0 3.170259 4.940172 8.680029 40 1 0 1.505431 5.945592 7.138536 41 1 0 1.961431 8.760578 2.358346 42 1 0 0.373063 11.032138 -0.911278 43 1 0 -1.659545 11.585395 0.492329 44 1 0 -0.930273 11.037349 4.891356 45 1 0 -0.179715 10.045054 6.163224 46 1 0 -0.401032 6.477161 3.649883 47 1 0 -2.177311 6.448393 3.604672 48 1 0 -1.274194 7.375590 2.392155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813183 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668264 4.225624 4.795681 0.000000 5 N 5.451258 3.860557 5.506087 2.818259 0.000000 6 N 5.965636 5.160904 6.105146 3.062173 1.347877 7 N 7.638846 5.297474 5.397062 4.412430 2.188721 8 N 2.556041 5.210822 7.472684 2.814169 4.367569 9 N 9.345573 12.642430 13.318196 9.082509 10.162520 10 C 7.242135 5.818447 5.997595 4.001684 2.080302 11 C 6.591783 3.992512 5.048117 3.739301 1.346685 12 C 4.074720 2.992954 5.795909 2.416925 1.447609 13 C 4.022873 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721921 3.834925 5.632898 2.919274 5.023957 16 C 1.735999 4.167894 7.189360 2.963320 4.262915 17 C 1.717763 6.240393 9.564617 5.028944 5.927998 18 C 2.540231 6.274857 8.846409 4.134956 5.338601 19 C 8.191043 11.527654 12.410921 8.052571 9.166236 20 C 3.985398 7.570122 9.576351 4.820779 6.047597 21 C 4.698849 8.635694 10.918529 6.137252 7.033899 22 C 6.073530 9.870021 11.737651 7.027419 7.944483 23 C 6.757352 10.156369 11.348654 6.831152 7.990459 24 C 6.293083 9.273984 10.065189 5.680239 7.137455 25 C 4.977056 7.951037 9.106333 4.542175 6.114364 26 C 5.237165 2.370959 3.619282 2.352255 2.969694 27 C 6.417422 3.622727 2.345928 2.645530 3.586039 28 C 7.574521 4.074474 1.341556 4.031444 4.587731 29 C 7.795270 3.615827 2.347506 4.941598 5.063321 30 C 6.859030 2.344670 3.606016 4.790957 4.645047 31 C 5.539311 1.354691 4.061545 3.675827 3.635074 32 H 8.040293 6.892398 6.634565 4.726612 3.121391 33 H 6.752758 3.380689 4.819869 4.219696 2.135455 34 H 4.197041 4.772954 5.746888 0.973076 3.156190 35 H 2.829446 2.244551 6.199525 3.356615 4.129590 36 H 2.454710 7.142772 10.642164 6.093049 6.854609 37 H 4.420110 8.620820 11.417243 6.629219 7.276891 38 H 6.774696 10.722903 12.777701 8.047471 8.791826 39 H 7.120377 9.736891 9.936257 5.870940 7.470603 40 H 4.915589 7.350751 8.112029 3.693115 5.618188 41 H 6.585800 4.512556 2.588095 2.256525 3.704496 42 H 8.827936 4.507056 2.584959 5.983988 6.025381 43 H 7.278141 2.555346 4.507364 5.757014 5.377800 44 H 4.105819 2.295231 6.118575 3.357970 2.080315 45 H 3.526831 3.832189 6.739247 2.715680 2.044149 46 H 4.207864 4.675082 5.556793 2.570019 5.122944 47 H 3.481011 4.404512 6.601882 3.911972 5.939083 48 H 4.616969 3.535665 4.887086 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447671 6.414612 0.000000 9 N 9.190218 11.290187 7.630519 0.000000 10 C 1.319282 1.359562 5.732031 9.979222 0.000000 11 C 2.202630 1.318566 5.645633 11.345994 2.086793 12 C 2.430019 3.601009 3.344909 10.006733 3.469656 13 C 3.282667 4.356648 2.974072 10.027450 4.252448 14 C 4.607000 5.853980 2.479453 10.053550 5.703581 15 C 5.700238 6.844386 3.167949 10.355519 6.711071 16 C 4.724339 6.414000 1.300721 8.886790 5.983584 17 C 6.065109 8.057234 2.307928 7.753767 7.382686 18 C 5.265428 7.373968 1.381142 6.861435 6.570156 19 C 8.260980 10.415295 6.489955 1.157538 9.133010 20 C 5.649306 7.878230 2.466404 5.387165 6.875803 21 C 6.560153 8.810363 3.730928 4.830874 7.750907 22 C 7.282479 9.536656 4.876414 3.507834 8.368223 23 C 7.200810 9.415377 5.083659 2.596174 8.190274 24 C 6.378869 8.546159 4.250991 3.510431 7.362623 25 C 5.547845 7.735232 2.869657 4.834082 6.661067 26 C 3.987752 4.264528 4.440458 11.389596 4.582991 27 C 4.332523 4.299986 5.227954 11.612543 4.652982 28 C 5.402581 4.840031 6.576726 12.943878 5.477676 29 C 6.096986 5.319722 7.230973 14.001164 6.166665 30 C 5.857410 5.287002 6.687478 13.824788 6.113171 31 C 4.870280 4.779168 5.350015 12.580566 5.370576 32 H 2.098774 2.151100 6.358176 9.699341 1.080449 33 H 3.230766 2.148938 6.126423 12.281224 3.148186 34 H 3.150511 4.899665 2.014178 8.194381 4.260280 35 H 5.106710 6.113584 3.321534 10.946374 6.145230 36 H 6.940896 8.957817 3.350043 7.703747 8.247761 37 H 6.925696 9.130281 4.066798 5.637160 8.143794 38 H 8.114097 10.352558 5.836259 3.484154 9.172022 39 H 6.637137 8.692256 4.894428 3.489060 7.496950 40 H 5.131464 7.207594 2.519780 5.651058 6.214362 41 H 4.121592 4.356222 4.998770 10.840695 4.443326 42 H 7.034662 6.027890 8.306538 15.012989 6.976952 43 H 6.654325 5.975682 7.432194 14.712755 6.891128 44 H 3.260157 3.978141 4.038433 10.910311 4.128315 45 H 2.507682 4.192817 2.725454 9.139224 3.744961 46 H 5.566473 6.846303 2.972444 9.619710 6.560272 47 H 6.612985 7.848081 3.467473 10.531972 7.687565 48 H 6.029055 6.828490 4.172806 11.314967 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956350 2.519632 1.506445 2.483365 17 C 7.213119 4.762206 4.813490 3.913986 4.678855 18 C 6.667166 4.353036 4.272872 3.670875 4.347060 19 C 10.385702 8.933522 8.947002 8.926928 9.259621 20 C 7.386342 5.330582 5.292679 4.938317 5.478907 21 C 8.372715 6.360329 6.527320 6.144204 6.769030 22 C 9.256060 7.441151 7.598468 7.344074 7.883135 23 C 9.257066 7.635339 7.636892 7.540429 7.922613 24 C 8.374788 6.804554 6.617285 6.602955 6.862150 25 C 7.393718 5.607262 5.359714 5.239838 5.551387 26 C 3.205038 2.505160 1.524030 2.531367 3.009602 27 C 3.569664 3.563509 2.535950 3.625588 3.681191 28 C 4.204105 4.693593 3.806596 4.771750 4.692900 29 C 4.523414 5.049162 4.346903 5.122644 5.146821 30 C 4.235860 4.365413 3.842878 4.415226 4.688501 31 C 3.582364 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178718 6.607734 7.554658 33 H 1.081590 2.861299 3.526447 4.816832 5.837199 34 H 4.286250 2.623746 1.931511 2.535159 3.104354 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138264 5.720021 5.871746 4.950027 5.679505 37 H 8.608137 6.503342 6.806549 6.303174 7.046141 38 H 10.094330 8.299883 8.557979 8.275947 8.865302 39 H 8.629194 7.271606 6.968797 7.084549 7.205236 40 H 6.840885 5.127872 4.648347 4.614639 4.772306 41 H 3.862401 3.811517 2.736678 3.877046 3.824734 42 H 5.346663 6.093769 5.429759 6.175059 6.117197 43 H 4.899805 5.042317 4.687669 5.084944 5.405496 44 H 2.747934 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982368 4.193079 2.765704 2.163124 1.091755 47 H 6.787214 4.713365 3.502532 2.171118 1.092226 48 H 5.787524 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237162 5.763762 10.335505 6.785591 27 C 4.890112 7.258675 6.596397 10.621770 7.433172 28 C 6.140460 8.542987 7.946293 11.971171 8.814871 29 C 6.575291 8.973357 8.565769 12.989019 9.583416 30 C 5.852852 8.173776 7.947287 12.763689 9.096322 31 C 4.503860 6.807992 6.584597 11.500515 7.753972 32 H 6.773953 7.998806 7.095081 8.946430 7.191458 33 H 5.693389 7.603791 7.196351 11.290263 8.066545 34 H 2.520432 4.276874 3.260450 7.141405 3.854668 35 H 2.120298 4.255844 4.327322 9.806127 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773058 4.023581 2.683425 4.600161 2.149240 41 H 4.929687 7.190509 6.351824 9.893570 7.003712 42 H 7.640946 10.040318 9.644300 14.015376 10.657399 43 H 6.484589 8.710027 8.627453 13.633679 9.850299 44 H 3.350853 5.077146 4.945562 9.820728 6.065270 45 H 2.564657 3.917621 3.498757 8.054218 4.423643 46 H 2.756093 4.794457 4.178835 8.560484 5.074233 47 H 2.696592 4.495735 4.397929 9.428048 5.583085 48 H 3.437422 5.712136 5.401735 10.235155 6.524637 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093790 9.061960 7.971367 6.754733 27 C 8.751025 9.672306 9.444916 8.241368 7.146403 28 C 10.132825 11.058622 10.814647 9.593383 8.518182 29 C 10.859757 11.884550 11.769894 10.607425 9.452317 30 C 10.304332 11.425939 11.472131 10.405698 9.165783 31 C 8.940046 10.082328 10.183054 9.164756 7.896093 32 H 7.982291 8.432867 8.146340 7.365769 6.854305 33 H 9.077830 10.047913 10.109722 9.213180 8.150523 34 H 5.174316 6.057492 5.889047 4.773842 3.597140 35 H 6.796320 8.068480 8.396099 7.547152 6.170820 36 H 2.925988 4.245393 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343124 9.149836 8.788602 7.530015 6.536118 42 H 11.939417 12.954796 12.814474 11.632910 10.497721 43 H 11.007513 12.181127 12.313529 11.296713 10.024921 44 H 7.008698 8.169678 8.492701 7.736803 6.502460 45 H 5.355999 6.449643 6.740562 6.029468 4.845844 46 H 6.431649 7.417000 7.286525 6.129589 4.898071 47 H 6.784142 7.936641 8.077180 7.109210 5.797264 48 H 7.829241 8.930218 8.921007 7.809512 6.527315 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554552 5.485328 6.280376 7.059685 7.113797 33 H 3.026873 3.487285 3.855197 3.856294 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062288 36 H 7.287992 8.332389 9.610020 10.006610 9.160409 37 H 8.325715 9.172171 10.535250 11.145495 10.466500 38 H 10.066370 10.689633 12.075829 12.870025 12.364827 39 H 8.212252 8.300859 9.605835 10.714759 10.652800 40 H 5.947429 6.223846 7.576548 8.563060 8.369570 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019816 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350328 3.701523 4.811677 5.527909 5.299261 47 H 4.010482 4.736434 5.665496 5.999400 5.443903 48 H 2.669619 3.181067 3.946566 4.291780 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409404 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886848 4.869235 0.000000 35 H 2.792341 7.124761 4.744675 3.536191 0.000000 36 H 7.799152 8.818183 8.532604 5.316176 5.198979 37 H 9.084517 8.445276 9.245014 5.701578 6.801167 38 H 11.008115 9.197422 10.888871 7.080188 8.937887 39 H 9.483503 7.405306 9.496155 5.052347 8.091735 40 H 7.155474 6.468761 7.561467 2.809101 5.629088 41 H 3.371488 5.128945 4.060092 3.180576 4.515075 42 H 3.388359 7.822341 4.617691 6.935595 6.025900 43 H 2.133850 7.911384 3.967269 6.558013 4.529554 44 H 2.788526 5.163078 2.713088 3.618785 2.592109 45 H 4.095022 4.590953 3.806558 2.511061 3.091580 46 H 4.293510 7.293231 6.157301 2.655533 3.062373 47 H 4.447100 8.529563 6.765450 3.931333 2.517695 48 H 3.119443 7.773445 5.643891 3.749564 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877223 10.190181 7.484680 5.566174 42 H 11.068921 12.228629 13.944416 11.701689 9.589302 43 H 9.644340 11.083470 13.086462 11.598467 9.273431 44 H 5.964866 7.004245 8.971397 8.267041 6.075234 45 H 4.825001 5.460592 7.270241 6.604275 4.538341 46 H 5.807136 6.867417 8.445324 6.357580 4.010968 47 H 5.388799 6.974138 8.871873 7.525322 5.128702 48 H 6.710651 8.108239 9.922745 8.076001 5.683251 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530339 6.492398 6.135802 4.755698 4.369865 47 H 4.901909 6.921628 6.028562 4.926376 4.844848 48 H 3.519745 5.195812 4.634684 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924389434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000002 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2241 203. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000001 -0.000004247 -0.000002081 2 9 -0.000001180 -0.000001823 -0.000000532 3 9 0.000001953 0.000004341 0.000001538 4 8 0.000000734 0.000001304 0.000000397 5 7 -0.000002833 0.000001006 0.000001476 6 7 -0.000003001 0.000001950 0.000001852 7 7 -0.000004017 0.000003196 0.000002906 8 7 0.000000776 -0.000001357 -0.000000940 9 7 0.000001198 0.000001508 0.000000377 10 6 -0.000003729 0.000003247 0.000002680 11 6 -0.000003438 0.000001834 0.000001974 12 6 -0.000001957 -0.000000339 0.000000427 13 6 -0.000000012 -0.000000023 0.000000012 14 6 0.000000865 -0.000001543 -0.000001041 15 6 0.000002837 -0.000001160 -0.000001468 16 6 0.000000617 -0.000002203 -0.000001263 17 6 -0.000000018 -0.000003838 -0.000001908 18 6 0.000000412 -0.000002233 -0.000001255 19 6 0.000001021 0.000000934 0.000000064 20 6 0.000000576 -0.000001436 -0.000000878 21 6 -0.000000154 -0.000002203 -0.000000997 22 6 0.000000048 -0.000001464 -0.000000731 23 6 0.000000910 0.000000084 -0.000000213 24 6 0.000001623 0.000000864 -0.000000016 25 6 0.000001497 0.000000103 -0.000000412 26 6 0.000000223 0.000000662 0.000000262 27 6 0.000001025 0.000002249 0.000000790 28 6 0.000001206 0.000002809 0.000000983 29 6 0.000000570 0.000001860 0.000000752 30 6 -0.000000217 0.000000277 0.000000200 31 6 -0.000000361 -0.000000281 -0.000000043 32 1 -0.000004054 0.000004165 0.000003314 33 1 -0.000003500 0.000001324 0.000001722 34 1 0.000000687 0.000000834 0.000000210 35 1 0.000000325 -0.000002457 -0.000001304 36 1 -0.000000263 -0.000004838 -0.000002305 37 1 -0.000000875 -0.000003409 -0.000001419 38 1 -0.000000569 -0.000002057 -0.000000855 39 1 0.000002298 0.000002104 0.000000314 40 1 0.000002022 0.000000732 -0.000000276 41 1 0.000001511 0.000003018 0.000001024 42 1 0.000000736 0.000002358 0.000000932 43 1 -0.000000713 -0.000000521 -0.000000032 44 1 -0.000002607 -0.000001265 0.000000194 45 1 -0.000002174 -0.000000864 0.000000262 46 1 0.000003424 -0.000000202 -0.000001160 47 1 0.000003487 -0.000002242 -0.000002195 48 1 0.000003092 -0.000000757 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004838 RMS 0.000001834 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 0.000000055 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= -4.82D-11 DEPred=-2.13D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00284 0.00354 0.00429 0.00713 Eigenvalues --- 0.01003 0.01102 0.01287 0.01416 0.01645 Eigenvalues --- 0.01728 0.01829 0.01945 0.02100 0.02111 Eigenvalues --- 0.02153 0.02161 0.02192 0.02202 0.02204 Eigenvalues --- 0.02209 0.02223 0.02229 0.02234 0.02240 Eigenvalues --- 0.02258 0.02268 0.02278 0.02297 0.02468 Eigenvalues --- 0.02491 0.02848 0.03170 0.03646 0.04549 Eigenvalues --- 0.04994 0.05199 0.05463 0.05573 0.05678 Eigenvalues --- 0.05853 0.05990 0.06440 0.06656 0.07084 Eigenvalues --- 0.08117 0.08288 0.08967 0.09808 0.12826 Eigenvalues --- 0.15296 0.15596 0.15939 0.15988 0.15992 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16039 0.16061 0.16175 0.16943 0.17590 Eigenvalues --- 0.18969 0.20590 0.21961 0.22083 0.22255 Eigenvalues --- 0.22806 0.23021 0.23501 0.23847 0.24374 Eigenvalues --- 0.24676 0.24894 0.24941 0.24990 0.25018 Eigenvalues --- 0.25244 0.25831 0.26309 0.27273 0.28241 Eigenvalues --- 0.29245 0.29436 0.30338 0.31441 0.32348 Eigenvalues --- 0.33364 0.33623 0.34392 0.34546 0.34647 Eigenvalues --- 0.34762 0.34895 0.35043 0.35404 0.35491 Eigenvalues --- 0.35540 0.35556 0.35571 0.35619 0.35736 Eigenvalues --- 0.35802 0.36012 0.36336 0.36496 0.37517 Eigenvalues --- 0.38540 0.39675 0.40567 0.42552 0.42867 Eigenvalues --- 0.43412 0.43874 0.45814 0.46197 0.46680 Eigenvalues --- 0.47001 0.47246 0.47569 0.47804 0.48052 Eigenvalues --- 0.48176 0.49249 0.50469 0.51283 0.52979 Eigenvalues --- 0.53506 0.54420 0.54893 0.57445 0.60256 Eigenvalues --- 0.64749 0.68602 1.29957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.69604248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59968 0.40032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 -0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 -0.00000 0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 -0.00000 0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 -0.00000 0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 -0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 -0.00000 0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 0.00000 2.10670 A5 2.26011 0.00000 -0.00000 0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 -0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 -0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 0.00000 2.14274 A14 2.21347 0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 0.00000 1.94491 A16 1.90632 -0.00000 -0.00000 0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 0.00000 1.85667 A18 1.93023 -0.00000 -0.00000 0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 0.00000 1.91870 A20 1.90528 0.00000 -0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 0.00000 1.91512 A22 1.93102 0.00000 -0.00000 0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 -0.00000 0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 -0.00000 0.00000 -0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 -0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A36 1.90095 -0.00000 0.00000 -0.00000 0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 0.00000 1.89467 A39 1.98747 0.00000 -0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00000 0.00000 2.13287 A41 2.16267 0.00000 -0.00000 0.00000 -0.00000 2.16267 A42 1.92615 0.00000 -0.00000 0.00000 -0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 -0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 0.00000 -0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 0.00000 -0.00000 0.00000 2.08113 A51 2.10560 -0.00000 -0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 0.00000 -0.00000 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0.00000 -0.00161 D116 3.13855 0.00000 -0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01023 0.00000 -0.00000 0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.394561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963161 7.935187 6.652513 2 9 0 -2.032123 10.792574 2.892831 3 9 0 2.331534 9.568310 -0.072462 4 8 0 1.107685 8.410889 4.417652 5 7 0 1.139595 11.153866 5.063906 6 7 0 2.169593 10.877922 5.888364 7 7 0 2.735980 12.511861 4.433113 8 7 0 -0.479089 7.355685 6.488460 9 7 0 3.707049 4.240153 12.055731 10 6 0 3.099830 11.716734 5.474167 11 6 0 1.497548 12.123475 4.200605 12 6 0 -0.086620 10.387387 5.130825 13 6 0 -0.046796 9.169961 4.171861 14 6 0 -1.327758 8.298844 4.358225 15 6 0 -1.293950 7.069431 3.440518 16 6 0 -1.458093 7.853051 5.791284 17 6 0 -2.195127 7.250814 8.028183 18 6 0 -0.874517 7.014107 7.766941 19 6 0 2.935988 4.712635 11.333152 20 6 0 0.108775 6.431313 8.698233 21 6 0 -0.140775 6.387435 10.075639 22 6 0 0.780817 5.822370 10.942783 23 6 0 1.975718 5.298441 10.436276 24 6 0 2.241146 5.346105 9.063889 25 6 0 1.310397 5.910234 8.204078 26 6 0 0.049446 9.668487 2.734892 27 6 0 1.164455 9.370397 1.952911 28 6 0 1.249243 9.868025 0.661424 29 6 0 0.262430 10.663480 0.101314 30 6 0 -0.854616 10.967655 0.872855 31 6 0 -0.938851 10.468366 2.161509 32 1 0 4.072607 11.761376 5.942229 33 1 0 0.829882 12.506550 3.440795 34 1 0 1.008738 8.009118 5.298371 35 1 0 -2.196729 8.914565 4.111024 36 1 0 -2.751924 7.043170 8.929636 37 1 0 -1.053416 6.814269 10.477928 38 1 0 0.587616 5.791375 12.009057 39 1 0 3.170252 4.940158 8.680027 40 1 0 1.505425 5.945580 7.138534 41 1 0 1.961433 8.760580 2.358347 42 1 0 0.373064 11.032139 -0.911278 43 1 0 -1.659545 11.585394 0.492328 44 1 0 -0.930275 11.037348 4.891356 45 1 0 -0.179716 10.045053 6.163224 46 1 0 -0.401029 6.477160 3.649885 47 1 0 -2.177307 6.448390 3.604672 48 1 0 -1.274190 7.375587 2.392155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813181 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668264 4.225625 4.795681 0.000000 5 N 5.451254 3.860557 5.506087 2.818259 0.000000 6 N 5.965633 5.160904 6.105142 3.062171 1.347877 7 N 7.638841 5.297474 5.397062 4.412432 2.188721 8 N 2.556041 5.210822 7.472684 2.814170 4.367570 9 N 9.345573 12.642431 13.318197 9.082510 10.162523 10 C 7.242131 5.818446 5.997591 4.001684 2.080302 11 C 6.591778 3.992512 5.048119 3.739304 1.346685 12 C 4.074715 2.992955 5.795909 2.416925 1.447609 13 C 4.022871 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838876 15 C 3.721923 3.834925 5.632899 2.919273 5.023956 16 C 1.735999 4.167893 7.189360 2.963320 4.262914 17 C 1.717763 6.240391 9.564617 5.028944 5.927994 18 C 2.540230 6.274856 8.846409 4.134956 5.338600 19 C 8.191042 11.527655 12.410922 8.052572 9.166239 20 C 3.985398 7.570122 9.576351 4.820780 6.047597 21 C 4.698849 8.635693 10.918527 6.137250 7.033895 22 C 6.073530 9.870020 11.737649 7.027418 7.944480 23 C 6.757352 10.156370 11.348654 6.831152 7.990461 24 C 6.293082 9.273986 10.065192 5.680242 7.137462 25 C 4.977055 7.951040 9.106336 4.542178 6.114370 26 C 5.237163 2.370959 3.619282 2.352255 2.969694 27 C 6.417422 3.622727 2.345928 2.645530 3.586038 28 C 7.574521 4.074474 1.341556 4.031444 4.587730 29 C 7.795270 3.615827 2.347506 4.941598 5.063320 30 C 6.859029 2.344670 3.606016 4.790957 4.645047 31 C 5.539310 1.354691 4.061545 3.675828 3.635073 32 H 8.040290 6.892397 6.634560 4.726611 3.121391 33 H 6.752753 3.380688 4.819875 4.219700 2.135455 34 H 4.197040 4.772954 5.746888 0.973076 3.156191 35 H 2.829446 2.244551 6.199525 3.356615 4.129590 36 H 2.454710 7.142770 10.642164 6.093048 6.854605 37 H 4.420110 8.620816 11.417239 6.629215 7.276883 38 H 6.774696 10.722901 12.777699 8.047468 8.791820 39 H 7.120377 9.736895 9.936262 5.870945 7.470614 40 H 4.915589 7.350755 8.112034 3.693121 5.618199 41 H 6.585800 4.512556 2.588095 2.256525 3.704495 42 H 8.827935 4.507056 2.584959 5.983988 6.025381 43 H 7.278139 2.555346 4.507364 5.757014 5.377800 44 H 4.105813 2.295231 6.118575 3.357970 2.080315 45 H 3.526826 3.832189 6.739247 2.715680 2.044149 46 H 4.207866 4.675083 5.556795 2.570019 5.122944 47 H 3.481015 4.404512 6.601883 3.911971 5.939083 48 H 4.616972 3.535666 4.887086 3.293603 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447672 6.414614 0.000000 9 N 9.190222 11.290193 7.630518 0.000000 10 C 1.319282 1.359562 5.732033 9.979227 0.000000 11 C 2.202630 1.318566 5.645635 11.345998 2.086793 12 C 2.430019 3.601009 3.344909 10.006735 3.469656 13 C 3.282666 4.356649 2.974072 10.027451 4.252447 14 C 4.606999 5.853981 2.479453 10.053550 5.703581 15 C 5.700236 6.844387 3.167947 10.355516 6.711070 16 C 4.724339 6.413999 1.300721 8.886790 5.983583 17 C 6.065106 8.057230 2.307928 7.753767 7.382683 18 C 5.265427 7.373968 1.381142 6.861435 6.570156 19 C 8.260983 10.415300 6.489955 1.157538 9.133015 20 C 5.649307 7.878231 2.466404 5.387165 6.875805 21 C 6.560149 8.810359 3.730928 4.830874 7.750903 22 C 7.282476 9.536654 4.876414 3.507834 8.368221 23 C 7.200813 9.415381 5.083659 2.596174 8.190278 24 C 6.378877 8.546169 4.250992 3.510431 7.362632 25 C 5.547853 7.735240 2.869658 4.834082 6.661075 26 C 3.987749 4.264528 4.440458 11.389597 4.582989 27 C 4.332520 4.299987 5.227954 11.612544 4.652979 28 C 5.402578 4.840031 6.576726 12.943879 5.477673 29 C 6.096983 5.319722 7.230974 14.001165 6.166663 30 C 5.857408 5.287002 6.687478 13.824789 6.113169 31 C 4.870279 4.779168 5.350016 12.580567 5.370575 32 H 2.098774 2.151100 6.358177 9.699348 1.080449 33 H 3.230766 2.148938 6.126424 12.281228 3.148186 34 H 3.150510 4.899667 2.014178 8.194382 4.260280 35 H 5.106710 6.113584 3.321535 10.946374 6.145230 36 H 6.940892 8.957812 3.350043 7.703747 8.247757 37 H 6.925688 9.130272 4.066797 5.637160 8.143785 38 H 8.114092 10.352552 5.836259 3.484154 9.172016 39 H 6.637149 8.692270 4.894429 3.489060 7.496965 40 H 5.131476 7.207609 2.519780 5.651058 6.214376 41 H 4.121588 4.356223 4.998771 10.840696 4.443324 42 H 7.034659 6.027890 8.306539 15.012990 6.976950 43 H 6.654324 5.975682 7.432194 14.712756 6.891126 44 H 3.260157 3.978141 4.038434 10.910312 4.128315 45 H 2.507683 4.192817 2.725454 9.139226 3.744962 46 H 5.566471 6.846305 2.972441 9.619707 6.560271 47 H 6.612983 7.848082 3.467472 10.531969 7.687564 48 H 6.029052 6.828491 4.172804 11.314964 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333027 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823534 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956349 2.519631 1.506445 2.483365 17 C 7.213115 4.762202 4.813489 3.913986 4.678856 18 C 6.667165 4.353034 4.272872 3.670875 4.347059 19 C 10.385706 8.933523 8.947003 8.926928 9.259619 20 C 7.386343 5.330582 5.292679 4.938317 5.478906 21 C 8.372711 6.360325 6.527318 6.144204 6.769030 22 C 9.256057 7.441148 7.598467 7.344073 7.883134 23 C 9.257069 7.635340 7.636893 7.540429 7.922611 24 C 8.374796 6.804558 6.617287 6.602955 6.862147 25 C 7.393726 5.607266 5.359717 5.239838 5.551384 26 C 3.205040 2.505160 1.524030 2.531367 3.009603 27 C 3.569666 3.563509 2.535950 3.625588 3.681192 28 C 4.204107 4.693593 3.806596 4.771750 4.692901 29 C 4.523415 5.049162 4.346903 5.122645 5.146823 30 C 4.235861 4.365414 3.842879 4.415226 4.688502 31 C 3.582365 3.090258 2.554043 3.111854 3.648934 32 H 3.129744 4.454817 5.178717 6.607734 7.554657 33 H 1.081590 2.861299 3.526450 4.816833 5.837202 34 H 4.286252 2.623747 1.931511 2.535159 3.104352 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138258 5.720017 5.871745 4.950027 5.679507 37 H 8.608128 6.503336 6.806545 6.303173 7.046141 38 H 10.094324 8.299879 8.557977 8.275946 8.865302 39 H 8.629206 7.271613 6.968802 7.084549 7.205232 40 H 6.840897 5.127880 4.648352 4.614640 4.772302 41 H 3.862404 3.811516 2.736678 3.877046 3.824735 42 H 5.346665 6.093769 5.429759 6.175059 6.117198 43 H 4.899805 5.042318 4.687669 5.084944 5.405497 44 H 2.747933 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982371 4.193079 2.765704 2.163124 1.091755 47 H 6.787215 4.713365 3.502532 2.171118 1.092226 48 H 5.787526 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237161 5.763762 10.335505 6.785591 27 C 4.890113 7.258675 6.596397 10.621770 7.433172 28 C 6.140460 8.542987 7.946293 11.971171 8.814872 29 C 6.575291 8.973356 8.565769 12.989020 9.583416 30 C 5.852852 8.173775 7.947286 12.763690 9.096322 31 C 4.503859 6.807991 6.584597 11.500516 7.753972 32 H 6.773952 7.998804 7.095081 8.946435 7.191460 33 H 5.693389 7.603787 7.196350 11.290266 8.066546 34 H 2.520431 4.276874 3.260450 7.141406 3.854668 35 H 2.120299 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773059 4.023580 2.683425 4.600162 2.149240 41 H 4.929687 7.190509 6.351824 9.893571 7.003712 42 H 7.640946 10.040318 9.644300 14.015376 10.657399 43 H 6.484589 8.710026 8.627452 13.633679 9.850299 44 H 3.350851 5.077142 4.945560 9.820729 6.065270 45 H 2.564656 3.917617 3.498756 8.054220 4.423643 46 H 2.756093 4.794458 4.178834 8.560481 5.074231 47 H 2.696593 4.495738 4.397930 9.428046 5.583085 48 H 3.437422 5.712137 5.401734 10.235153 6.524636 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093788 9.061961 7.971369 6.754735 27 C 8.751023 9.672304 9.444917 8.241371 7.146406 28 C 10.132823 11.058621 10.814647 9.593386 8.518185 29 C 10.859755 11.884549 11.769895 10.607428 9.452320 30 C 10.304330 11.425937 11.472131 10.405701 9.165785 31 C 8.940044 10.082327 10.183055 9.164758 7.896096 32 H 7.982288 8.432866 8.146345 7.365779 6.854314 33 H 9.077825 10.047910 10.109725 9.213188 8.150530 34 H 5.174314 6.057491 5.889048 4.773844 3.597143 35 H 6.796320 8.068480 8.396099 7.547153 6.170820 36 H 2.925988 4.245394 5.259719 5.275301 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149834 8.788603 7.530018 6.536121 42 H 11.939416 12.954795 12.814475 11.632913 10.497724 43 H 11.007511 12.181126 12.313530 11.296715 10.024923 44 H 7.008694 8.169676 8.492702 7.736807 6.502464 45 H 5.355995 6.449640 6.740563 6.029473 4.845849 46 H 6.431648 7.416998 7.286522 6.129585 4.898066 47 H 6.784143 7.936641 8.077178 7.109206 5.797260 48 H 7.829240 8.930217 8.921004 7.809509 6.527312 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554550 5.485324 6.280372 7.059682 7.113795 33 H 3.026877 3.487291 3.855203 3.856299 3.435120 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062288 36 H 7.287991 8.332389 9.610020 10.006610 9.160408 37 H 8.325711 9.172167 10.535246 11.145491 10.466497 38 H 10.066367 10.689631 12.075827 12.870022 12.364825 39 H 8.212256 8.300863 9.605839 10.714763 10.652804 40 H 5.947434 6.223851 7.576553 8.563065 8.369574 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350329 3.701524 4.811680 5.527911 5.299263 47 H 4.010482 4.736435 5.665497 5.999401 5.443904 48 H 2.669619 3.181068 3.946567 4.291781 3.922660 31 32 33 34 35 31 C 0.000000 32 H 6.409402 0.000000 33 H 2.986500 4.162658 0.000000 34 H 4.436317 4.886848 4.869238 0.000000 35 H 2.792341 7.124761 4.744675 3.536191 0.000000 36 H 7.799151 8.818180 8.532598 5.316175 5.198979 37 H 9.084513 8.445268 9.245005 5.701574 6.801167 38 H 11.008113 9.197417 10.888865 7.080185 8.937886 39 H 9.483507 7.405323 9.496167 5.052351 8.091736 40 H 7.155478 6.468775 7.561479 2.809108 5.629088 41 H 3.371488 5.128941 4.060098 3.180576 4.515075 42 H 3.388359 7.822337 4.617695 6.935595 6.025900 43 H 2.133850 7.911382 3.967271 6.558013 4.529554 44 H 2.788526 5.163079 2.713086 3.618786 2.592109 45 H 4.095022 4.590954 3.806557 2.511061 3.091581 46 H 4.293512 7.293230 6.157305 2.655531 3.062373 47 H 4.447100 8.529562 6.765453 3.931332 2.517695 48 H 3.119444 7.773442 5.643895 3.749562 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877220 10.190179 7.484685 5.566180 42 H 11.068921 12.228625 13.944414 11.701693 9.589306 43 H 9.644338 11.083466 13.086460 11.598471 9.273435 44 H 5.964861 7.004238 8.971393 8.267048 6.075241 45 H 4.824996 5.460585 7.270236 6.604282 4.538349 46 H 5.807138 6.867417 8.445322 6.357574 4.010962 47 H 5.388803 6.974141 8.871874 7.525316 5.128696 48 H 6.710653 8.108239 9.922744 8.075997 5.683247 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530341 6.492400 6.135803 4.755698 4.369865 47 H 4.901910 6.921629 6.028563 4.926376 4.844848 48 H 3.519745 5.195814 4.634685 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924410617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2034 90. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000074 -0.000004298 -0.000002099 2 9 -0.000001161 -0.000001818 -0.000000520 3 9 0.000001931 0.000004323 0.000001537 4 8 0.000000742 0.000001311 0.000000367 5 7 -0.000002898 0.000001106 0.000001386 6 7 -0.000002975 0.000001992 0.000002065 7 7 -0.000004129 0.000003097 0.000002873 8 7 0.000000827 -0.000001242 -0.000000989 9 7 0.000001220 0.000001528 0.000000392 10 6 -0.000003701 0.000003258 0.000002632 11 6 -0.000003297 0.000001857 0.000001863 12 6 -0.000002029 -0.000000367 0.000000437 13 6 0.000000003 -0.000000024 0.000000001 14 6 0.000000868 -0.000001530 -0.000001001 15 6 0.000002844 -0.000001163 -0.000001474 16 6 0.000000513 -0.000002166 -0.000001342 17 6 -0.000000053 -0.000003888 -0.000001965 18 6 0.000000349 -0.000002260 -0.000001090 19 6 0.000000831 0.000001030 -0.000000111 20 6 0.000000584 -0.000001435 -0.000000911 21 6 -0.000000157 -0.000002292 -0.000000913 22 6 0.000000166 -0.000001589 -0.000000796 23 6 0.000000971 0.000000063 -0.000000173 24 6 0.000001645 0.000000919 0.000000184 25 6 0.000001581 0.000000120 -0.000000380 26 6 0.000000222 0.000000659 0.000000279 27 6 0.000001020 0.000002237 0.000000774 28 6 0.000001218 0.000002812 0.000000974 29 6 0.000000572 0.000001855 0.000000759 30 6 -0.000000210 0.000000294 0.000000197 31 6 -0.000000377 -0.000000268 -0.000000035 32 1 -0.000004069 0.000004162 0.000003327 33 1 -0.000003474 0.000001278 0.000001749 34 1 0.000000698 0.000000821 0.000000237 35 1 0.000000334 -0.000002454 -0.000001298 36 1 -0.000000261 -0.000004863 -0.000002313 37 1 -0.000000922 -0.000003454 -0.000001431 38 1 -0.000000606 -0.000002094 -0.000000904 39 1 0.000002289 0.000002181 0.000000311 40 1 0.000002042 0.000000783 -0.000000308 41 1 0.000001507 0.000003005 0.000001022 42 1 0.000000735 0.000002357 0.000000935 43 1 -0.000000704 -0.000000514 -0.000000028 44 1 -0.000002588 -0.000001260 0.000000201 45 1 -0.000002162 -0.000000868 0.000000268 46 1 0.000003419 -0.000000204 -0.000001166 47 1 0.000003480 -0.000002247 -0.000002193 48 1 0.000003088 -0.000000752 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001839 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 0.000000066 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= 7.73D-12 DEPred=-6.39D-12 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00284 0.00354 0.00429 0.00713 Eigenvalues --- 0.01003 0.01102 0.01287 0.01416 0.01645 Eigenvalues --- 0.01728 0.01829 0.01945 0.02100 0.02111 Eigenvalues --- 0.02153 0.02161 0.02192 0.02202 0.02204 Eigenvalues --- 0.02209 0.02223 0.02229 0.02234 0.02240 Eigenvalues --- 0.02258 0.02268 0.02278 0.02297 0.02468 Eigenvalues --- 0.02491 0.02848 0.03170 0.03646 0.04549 Eigenvalues --- 0.04994 0.05199 0.05463 0.05573 0.05678 Eigenvalues --- 0.05853 0.05990 0.06440 0.06656 0.07084 Eigenvalues --- 0.08117 0.08288 0.08967 0.09808 0.12826 Eigenvalues --- 0.15296 0.15596 0.15939 0.15988 0.15992 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16039 0.16061 0.16175 0.16943 0.17590 Eigenvalues --- 0.18969 0.20590 0.21961 0.22083 0.22255 Eigenvalues --- 0.22806 0.23021 0.23501 0.23847 0.24374 Eigenvalues --- 0.24676 0.24894 0.24941 0.24990 0.25018 Eigenvalues --- 0.25244 0.25831 0.26309 0.27273 0.28241 Eigenvalues --- 0.29245 0.29436 0.30338 0.31441 0.32348 Eigenvalues --- 0.33364 0.33623 0.34392 0.34546 0.34647 Eigenvalues --- 0.34762 0.34895 0.35043 0.35404 0.35491 Eigenvalues --- 0.35540 0.35556 0.35571 0.35619 0.35736 Eigenvalues --- 0.35802 0.36012 0.36336 0.36496 0.37517 Eigenvalues --- 0.38540 0.39675 0.40567 0.42552 0.42867 Eigenvalues --- 0.43412 0.43874 0.45814 0.46197 0.46680 Eigenvalues --- 0.47001 0.47246 0.47569 0.47804 0.48052 Eigenvalues --- 0.48176 0.49249 0.50469 0.51283 0.52979 Eigenvalues --- 0.53506 0.54420 0.54893 0.57445 0.60256 Eigenvalues --- 0.64749 0.68602 1.29957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-9.21005733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46070 0.53930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 -0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 -0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 -0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 0.00000 2.04710 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.595624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963161 7.935187 6.652514 2 9 0 -2.032123 10.792575 2.892831 3 9 0 2.331533 9.568307 -0.072463 4 8 0 1.107685 8.410890 4.417653 5 7 0 1.139595 11.153867 5.063906 6 7 0 2.169592 10.877925 5.888366 7 7 0 2.735982 12.511860 4.433111 8 7 0 -0.479089 7.355687 6.488460 9 7 0 3.707049 4.240152 12.055730 10 6 0 3.099830 11.716736 5.474168 11 6 0 1.497550 12.123473 4.200602 12 6 0 -0.086620 10.387388 5.130825 13 6 0 -0.046795 9.169962 4.171861 14 6 0 -1.327758 8.298845 4.358226 15 6 0 -1.293951 7.069432 3.440518 16 6 0 -1.458093 7.853053 5.791284 17 6 0 -2.195127 7.250814 8.028184 18 6 0 -0.874517 7.014107 7.766942 19 6 0 2.935988 4.712634 11.333152 20 6 0 0.108775 6.431313 8.698234 21 6 0 -0.140777 6.387431 10.075639 22 6 0 0.780815 5.822365 10.942782 23 6 0 1.975718 5.298440 10.436275 24 6 0 2.241148 5.346109 9.063889 25 6 0 1.310399 5.910238 8.204078 26 6 0 0.049446 9.668487 2.734892 27 6 0 1.164455 9.370396 1.952911 28 6 0 1.249242 9.868023 0.661423 29 6 0 0.262430 10.663478 0.101314 30 6 0 -0.854616 10.967654 0.872855 31 6 0 -0.938851 10.468366 2.161509 32 1 0 4.072606 11.761379 5.942231 33 1 0 0.829885 12.506547 3.440790 34 1 0 1.008738 8.009119 5.298372 35 1 0 -2.196729 8.914566 4.111025 36 1 0 -2.751924 7.043170 8.929636 37 1 0 -1.053419 6.814262 10.477928 38 1 0 0.587614 5.791367 12.009056 39 1 0 3.170255 4.940164 8.680027 40 1 0 1.505428 5.945586 7.138535 41 1 0 1.961433 8.760579 2.358347 42 1 0 0.373063 11.032136 -0.911279 43 1 0 -1.659545 11.585393 0.492327 44 1 0 -0.930275 11.037349 4.891355 45 1 0 -0.179716 10.045055 6.163224 46 1 0 -0.401030 6.477161 3.649885 47 1 0 -2.177308 6.448391 3.604673 48 1 0 -1.274192 7.375589 2.392156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813181 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668264 4.225624 4.795681 0.000000 5 N 5.451255 3.860556 5.506088 2.818259 0.000000 6 N 5.965633 5.160904 6.105146 3.062173 1.347877 7 N 7.638842 5.297474 5.397062 4.412431 2.188721 8 N 2.556041 5.210822 7.472684 2.814170 4.367570 9 N 9.345573 12.642432 13.318196 9.082509 10.162524 10 C 7.242131 5.818446 5.997595 4.001685 2.080302 11 C 6.591779 3.992512 5.048117 3.739302 1.346685 12 C 4.074716 2.992954 5.795909 2.416925 1.447609 13 C 4.022871 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721923 3.834925 5.632898 2.919274 5.023957 16 C 1.735999 4.167893 7.189360 2.963320 4.262914 17 C 1.717763 6.240392 9.564617 5.028944 5.927996 18 C 2.540230 6.274857 8.846409 4.134956 5.338601 19 C 8.191042 11.527655 12.410921 8.052571 9.166240 20 C 3.985398 7.570122 9.576351 4.820780 6.047598 21 C 4.698849 8.635695 10.918528 6.137251 7.033900 22 C 6.073531 9.870022 11.737650 7.027419 7.944484 23 C 6.757352 10.156371 11.348654 6.831152 7.990462 24 C 6.293083 9.273985 10.065190 5.680240 7.137461 25 C 4.977056 7.951039 9.106334 4.542177 6.114369 26 C 5.237164 2.370959 3.619282 2.352255 2.969694 27 C 6.417422 3.622727 2.345928 2.645530 3.586039 28 C 7.574521 4.074474 1.341556 4.031444 4.587731 29 C 7.795270 3.615827 2.347506 4.941598 5.063321 30 C 6.859029 2.344670 3.606016 4.790957 4.645047 31 C 5.539310 1.354691 4.061545 3.675828 3.635073 32 H 8.040290 6.892398 6.634564 4.726613 3.121391 33 H 6.752755 3.380688 4.819871 4.219697 2.135455 34 H 4.197040 4.772954 5.746888 0.973076 3.156191 35 H 2.829446 2.244551 6.199525 3.356615 4.129590 36 H 2.454710 7.142771 10.642164 6.093048 6.854607 37 H 4.420110 8.620820 11.417242 6.629217 7.276889 38 H 6.774696 10.722903 12.777700 8.047470 8.791826 39 H 7.120377 9.736893 9.936259 5.870943 7.470611 40 H 4.915589 7.350753 8.112030 3.693118 5.618194 41 H 6.585800 4.512556 2.588095 2.256525 3.704496 42 H 8.827935 4.507056 2.584959 5.983988 6.025381 43 H 7.278140 2.555346 4.507364 5.757015 5.377800 44 H 4.105815 2.295231 6.118575 3.357970 2.080315 45 H 3.526827 3.832189 6.739247 2.715680 2.044149 46 H 4.207866 4.675082 5.556794 2.570019 5.122944 47 H 3.481014 4.404512 6.601882 3.911972 5.939083 48 H 4.616971 3.535665 4.887086 3.293604 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447673 6.414614 0.000000 9 N 9.190223 11.290193 7.630518 0.000000 10 C 1.319282 1.359561 5.732033 9.979228 0.000000 11 C 2.202630 1.318566 5.645635 11.345999 2.086793 12 C 2.430019 3.601009 3.344910 10.006736 3.469656 13 C 3.282667 4.356648 2.974072 10.027451 4.252448 14 C 4.607000 5.853981 2.479453 10.053549 5.703582 15 C 5.700237 6.844386 3.167948 10.355516 6.711071 16 C 4.724339 6.413999 1.300721 8.886790 5.983584 17 C 6.065108 8.057232 2.307928 7.753767 7.382684 18 C 5.265428 7.373969 1.381142 6.861435 6.570157 19 C 8.260985 10.415301 6.489955 1.157538 9.133016 20 C 5.649308 7.878232 2.466404 5.387165 6.875806 21 C 6.560153 8.810364 3.730928 4.830873 7.750908 22 C 7.282480 9.536658 4.876414 3.507834 8.368225 23 C 7.200814 9.415382 5.083659 2.596174 8.190279 24 C 6.378876 8.546167 4.250991 3.510430 7.362630 25 C 5.547852 7.735238 2.869657 4.834082 6.661073 26 C 3.987751 4.264528 4.440458 11.389596 4.582990 27 C 4.332523 4.299987 5.227954 11.612543 4.652982 28 C 5.402581 4.840031 6.576726 12.943878 5.477675 29 C 6.096985 5.319722 7.230973 14.001164 6.166665 30 C 5.857409 5.287002 6.687478 13.824789 6.113170 31 C 4.870280 4.779168 5.350016 12.580567 5.370576 32 H 2.098774 2.151100 6.358178 9.699349 1.080449 33 H 3.230766 2.148938 6.126424 12.281228 3.148186 34 H 3.150512 4.899666 2.014178 8.194382 4.260281 35 H 5.106710 6.113584 3.321534 10.946374 6.145230 36 H 6.940894 8.957814 3.350043 7.703747 8.247758 37 H 6.925694 9.130279 4.066798 5.637159 8.143792 38 H 8.114097 10.352558 5.836259 3.484154 9.172022 39 H 6.637146 8.692265 4.894428 3.489060 7.496961 40 H 5.131472 7.207603 2.519780 5.651058 6.214371 41 H 4.121591 4.356223 4.998770 10.840695 4.443326 42 H 7.034661 6.027891 8.306539 15.012989 6.976952 43 H 6.654325 5.975682 7.432194 14.712756 6.891127 44 H 3.260157 3.978141 4.038434 10.910313 4.128315 45 H 2.507682 4.192817 2.725455 9.139227 3.744962 46 H 5.566473 6.846304 2.972442 9.619707 6.560272 47 H 6.612985 7.848082 3.467472 10.531968 7.687565 48 H 6.029054 6.828490 4.172805 11.314964 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956349 2.519632 1.506445 2.483365 17 C 7.213117 4.762204 4.813490 3.913986 4.678856 18 C 6.667166 4.353036 4.272872 3.670875 4.347059 19 C 10.385707 8.933524 8.947003 8.926927 9.259619 20 C 7.386344 5.330583 5.292679 4.938317 5.478906 21 C 8.372716 6.360329 6.527320 6.144204 6.769030 22 C 9.256061 7.441151 7.598468 7.344074 7.883133 23 C 9.257070 7.635342 7.636893 7.540429 7.922611 24 C 8.374794 6.804557 6.617286 6.602955 6.862147 25 C 7.393723 5.607265 5.359716 5.239838 5.551385 26 C 3.205039 2.505160 1.524030 2.531367 3.009602 27 C 3.569664 3.563509 2.535950 3.625588 3.681191 28 C 4.204105 4.693594 3.806596 4.771750 4.692900 29 C 4.523414 5.049162 4.346903 5.122644 5.146822 30 C 4.235860 4.365413 3.842878 4.415226 4.688502 31 C 3.582364 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178718 6.607734 7.554658 33 H 1.081590 2.861299 3.526448 4.816832 5.837199 34 H 4.286251 2.623747 1.931511 2.535159 3.104353 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138261 5.720019 5.871745 4.950027 5.679506 37 H 8.608135 6.503341 6.806548 6.303174 7.046141 38 H 10.094330 8.299883 8.557979 8.275947 8.865301 39 H 8.629202 7.271611 6.968800 7.084549 7.205232 40 H 6.840892 5.127877 4.648349 4.614639 4.772303 41 H 3.862402 3.811517 2.736678 3.877046 3.824734 42 H 5.346664 6.093769 5.429759 6.175059 6.117197 43 H 4.899805 5.042318 4.687669 5.084944 5.405496 44 H 2.747934 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982369 4.193079 2.765704 2.163124 1.091755 47 H 6.787214 4.713365 3.502532 2.171118 1.092226 48 H 5.787525 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721930 1.400517 22 C 5.972799 4.403587 3.774432 2.455333 2.420837 23 C 6.316094 5.196789 4.265289 1.438636 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723962 1.399860 26 C 3.861348 6.237161 5.763762 10.335505 6.785592 27 C 4.890112 7.258675 6.596397 10.621770 7.433172 28 C 6.140460 8.542987 7.946293 11.971171 8.814872 29 C 6.575291 8.973356 8.565769 12.989020 9.583416 30 C 5.852852 8.173775 7.947287 12.763690 9.096322 31 C 4.503859 6.807991 6.584597 11.500516 7.753973 32 H 6.773953 7.998804 7.095082 8.946437 7.191461 33 H 5.693389 7.603789 7.196351 11.290267 8.066547 34 H 2.520431 4.276874 3.260450 7.141405 3.854668 35 H 2.120298 4.255844 4.327322 9.806127 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773058 4.023581 2.683425 4.600161 2.149240 41 H 4.929687 7.190509 6.351824 9.893570 7.003712 42 H 7.640946 10.040318 9.644300 14.015376 10.657399 43 H 6.484589 8.710026 8.627453 13.633679 9.850299 44 H 3.350852 5.077144 4.945562 9.820731 6.065271 45 H 2.564656 3.917619 3.498757 8.054221 4.423645 46 H 2.756093 4.794457 4.178834 8.560481 5.074232 47 H 2.696593 4.495736 4.397929 9.428045 5.583084 48 H 3.437422 5.712137 5.401734 10.235153 6.524636 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093790 9.061961 7.971368 6.754734 27 C 8.751024 9.672305 9.444917 8.241369 7.146404 28 C 10.132825 11.058622 10.814647 9.593384 8.518183 29 C 10.859757 11.884550 11.769895 10.607426 9.452318 30 C 10.304332 11.425939 11.472131 10.405699 9.165784 31 C 8.940046 10.082328 10.183055 9.164757 7.896094 32 H 7.982292 8.432869 8.146346 7.365778 6.854312 33 H 9.077830 10.047914 10.109726 9.213185 8.150528 34 H 5.174315 6.057492 5.889048 4.773843 3.597142 35 H 6.796321 8.068481 8.396099 7.547152 6.170820 36 H 2.925988 4.245394 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149835 8.788602 7.530016 6.536119 42 H 11.939417 12.954796 12.814474 11.632911 10.497722 43 H 11.007513 12.181127 12.313530 11.296714 10.024922 44 H 7.008698 8.169679 8.492703 7.736807 6.502463 45 H 5.355999 6.449644 6.740565 6.029472 4.845848 46 H 6.431648 7.416998 7.286522 6.129586 4.898067 47 H 6.784141 7.936639 8.077178 7.109207 5.797261 48 H 7.829240 8.930217 8.921004 7.809509 6.527312 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554551 5.485328 6.280375 7.059685 7.113796 33 H 3.026874 3.487286 3.855198 3.856295 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018360 4.062288 36 H 7.287991 8.332389 9.610020 10.006610 9.160409 37 H 8.325714 9.172170 10.535249 11.145494 10.466500 38 H 10.066369 10.689633 12.075829 12.870024 12.364827 39 H 8.212254 8.300861 9.605836 10.714760 10.652801 40 H 5.947431 6.223848 7.576550 8.563062 8.369571 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350328 3.701523 4.811678 5.527910 5.299261 47 H 4.010482 4.736434 5.665496 5.999400 5.443903 48 H 2.669619 3.181067 3.946566 4.291780 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409403 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886850 4.869236 0.000000 35 H 2.792341 7.124761 4.744674 3.536191 0.000000 36 H 7.799151 8.818180 8.532601 5.316175 5.198979 37 H 9.084516 8.445274 9.245012 5.701576 6.801168 38 H 11.008115 9.197422 10.888871 7.080187 8.937887 39 H 9.483505 7.405318 9.496162 5.052349 8.091735 40 H 7.155475 6.468770 7.561473 2.809104 5.629087 41 H 3.371488 5.128945 4.060094 3.180576 4.515075 42 H 3.388359 7.822340 4.617692 6.935595 6.025900 43 H 2.133850 7.911383 3.967269 6.558013 4.529554 44 H 2.788526 5.163078 2.713087 3.618786 2.592109 45 H 4.095022 4.590953 3.806558 2.511061 3.091580 46 H 4.293511 7.293232 6.157302 2.655532 3.062373 47 H 4.447100 8.529563 6.765450 3.931332 2.517695 48 H 3.119443 7.773445 5.643891 3.749563 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877222 10.190180 7.484682 5.566176 42 H 11.068921 12.228628 13.944416 11.701690 9.589303 43 H 9.644339 11.083470 13.086462 11.598468 9.273432 44 H 5.964863 7.004243 8.971398 8.267046 6.075238 45 H 4.824998 5.460590 7.270241 6.604280 4.538346 46 H 5.807137 6.867417 8.445322 6.357575 4.010964 47 H 5.388801 6.974139 8.871872 7.525317 5.128697 48 H 6.710652 8.108239 9.922744 8.075997 5.683248 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530339 6.492398 6.135802 4.755698 4.369865 47 H 4.901909 6.921628 6.028562 4.926376 4.844848 48 H 3.519745 5.195812 4.634684 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924009488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000004 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000056 -0.000004274 -0.000002112 2 9 -0.000001172 -0.000001816 -0.000000536 3 9 0.000001952 0.000004335 0.000001530 4 8 0.000000722 0.000001289 0.000000410 5 7 -0.000002794 0.000001064 0.000001420 6 7 -0.000003006 0.000001981 0.000001903 7 7 -0.000004059 0.000003190 0.000002821 8 7 0.000000764 -0.000001326 -0.000000845 9 7 0.000001205 0.000001530 0.000000382 10 6 -0.000003715 0.000003178 0.000002740 11 6 -0.000003487 0.000001828 0.000001976 12 6 -0.000001980 -0.000000347 0.000000441 13 6 0.000000000 0.000000006 0.000000017 14 6 0.000000884 -0.000001520 -0.000001044 15 6 0.000002846 -0.000001168 -0.000001469 16 6 0.000000634 -0.000002217 -0.000001245 17 6 0.000000061 -0.000003871 -0.000001923 18 6 0.000000455 -0.000002255 -0.000001258 19 6 0.000001202 0.000000801 0.000000234 20 6 0.000000571 -0.000001436 -0.000000903 21 6 -0.000000178 -0.000002206 -0.000001102 22 6 -0.000000127 -0.000001402 -0.000000682 23 6 0.000000869 0.000000123 -0.000000268 24 6 0.000001636 0.000000914 -0.000000209 25 6 0.000001409 0.000000159 -0.000000405 26 6 0.000000234 0.000000651 0.000000252 27 6 0.000001012 0.000002242 0.000000794 28 6 0.000001203 0.000002804 0.000001001 29 6 0.000000578 0.000001863 0.000000744 30 6 -0.000000218 0.000000286 0.000000206 31 6 -0.000000363 -0.000000289 -0.000000030 32 1 -0.000004031 0.000004168 0.000003320 33 1 -0.000003472 0.000001310 0.000001740 34 1 0.000000687 0.000000845 0.000000189 35 1 0.000000316 -0.000002452 -0.000001307 36 1 -0.000000270 -0.000004843 -0.000002307 37 1 -0.000000874 -0.000003441 -0.000001414 38 1 -0.000000570 -0.000002085 -0.000000812 39 1 0.000002350 0.000002109 0.000000322 40 1 0.000002037 0.000000741 -0.000000240 41 1 0.000001501 0.000003017 0.000001019 42 1 0.000000736 0.000002362 0.000000931 43 1 -0.000000713 -0.000000512 -0.000000032 44 1 -0.000002595 -0.000001271 0.000000198 45 1 -0.000002172 -0.000000861 0.000000244 46 1 0.000003418 -0.000000197 -0.000001161 47 1 0.000003477 -0.000002249 -0.000002193 48 1 0.000003091 -0.000000756 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001836 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 0.000000024 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -4.09D-12 DEPred=-4.60D-12 R= 8.91D-01 Trust test= 8.91D-01 RLast= 9.53D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00284 0.00354 0.00429 0.00713 Eigenvalues --- 0.01003 0.01102 0.01287 0.01416 0.01645 Eigenvalues --- 0.01728 0.01829 0.01945 0.02100 0.02111 Eigenvalues --- 0.02153 0.02161 0.02192 0.02202 0.02204 Eigenvalues --- 0.02209 0.02223 0.02229 0.02234 0.02240 Eigenvalues --- 0.02258 0.02268 0.02278 0.02297 0.02468 Eigenvalues --- 0.02491 0.02848 0.03170 0.03646 0.04549 Eigenvalues --- 0.04994 0.05199 0.05463 0.05573 0.05678 Eigenvalues --- 0.05853 0.05990 0.06440 0.06656 0.07084 Eigenvalues --- 0.08117 0.08288 0.08967 0.09808 0.12826 Eigenvalues --- 0.15296 0.15596 0.15939 0.15988 0.15992 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16039 0.16061 0.16175 0.16943 0.17590 Eigenvalues --- 0.18969 0.20590 0.21961 0.22083 0.22255 Eigenvalues --- 0.22806 0.23021 0.23501 0.23847 0.24374 Eigenvalues --- 0.24676 0.24894 0.24941 0.24990 0.25018 Eigenvalues --- 0.25244 0.25831 0.26309 0.27273 0.28241 Eigenvalues --- 0.29245 0.29436 0.30338 0.31441 0.32348 Eigenvalues --- 0.33364 0.33623 0.34392 0.34546 0.34647 Eigenvalues --- 0.34762 0.34895 0.35043 0.35404 0.35491 Eigenvalues --- 0.35540 0.35556 0.35571 0.35619 0.35736 Eigenvalues --- 0.35802 0.36012 0.36336 0.36496 0.37517 Eigenvalues --- 0.38540 0.39675 0.40567 0.42552 0.42867 Eigenvalues --- 0.43412 0.43874 0.45814 0.46197 0.46680 Eigenvalues --- 0.47001 0.47246 0.47569 0.47804 0.48052 Eigenvalues --- 0.48176 0.49249 0.50469 0.51283 0.52979 Eigenvalues --- 0.53506 0.54420 0.54893 0.57445 0.60256 Eigenvalues --- 0.64749 0.68602 1.29957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-6.62435929D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21070244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92696 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.720866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963159 7.935189 6.652514 2 9 0 -2.032123 10.792572 2.892831 3 9 0 2.331537 9.568314 -0.072460 4 8 0 1.107686 8.410888 4.417652 5 7 0 1.139592 11.153867 5.063906 6 7 0 2.169595 10.877921 5.888358 7 7 0 2.735972 12.511869 4.433112 8 7 0 -0.479089 7.355682 6.488459 9 7 0 3.707047 4.240150 12.055732 10 6 0 3.099828 11.716738 5.474161 11 6 0 1.497540 12.123481 4.200608 12 6 0 -0.086621 10.387385 5.130826 13 6 0 -0.046795 9.169960 4.171861 14 6 0 -1.327757 8.298841 4.358224 15 6 0 -1.293947 7.069429 3.440517 16 6 0 -1.458092 7.853049 5.791283 17 6 0 -2.195126 7.250817 8.028184 18 6 0 -0.874516 7.014107 7.766941 19 6 0 2.935986 4.712632 11.333153 20 6 0 0.108775 6.431312 8.698233 21 6 0 -0.140772 6.387443 10.075640 22 6 0 0.780820 5.822377 10.942784 23 6 0 1.975716 5.298438 10.436276 24 6 0 2.241141 5.346094 9.063888 25 6 0 1.310392 5.910224 8.204077 26 6 0 0.049447 9.668487 2.734893 27 6 0 1.164457 9.370399 1.952912 28 6 0 1.249245 9.868027 0.661425 29 6 0 0.262432 10.663482 0.101316 30 6 0 -0.854615 10.967656 0.872856 31 6 0 -0.938850 10.468366 2.161509 32 1 0 4.072607 11.761380 5.942219 33 1 0 0.829869 12.506559 3.440803 34 1 0 1.008739 8.009116 5.298370 35 1 0 -2.196728 8.914562 4.111022 36 1 0 -2.751922 7.043176 8.929638 37 1 0 -1.053408 6.814286 10.477929 38 1 0 0.587623 5.791390 12.009059 39 1 0 3.170243 4.940139 8.680025 40 1 0 1.505417 5.945562 7.138532 41 1 0 1.961436 8.760583 2.358348 42 1 0 0.373066 11.032142 -0.911276 43 1 0 -1.659544 11.585394 0.492329 44 1 0 -0.930277 11.037344 4.891357 45 1 0 -0.179715 10.045051 6.163225 46 1 0 -0.401026 6.477158 3.649886 47 1 0 -2.177304 6.448387 3.604671 48 1 0 -1.274185 7.375584 2.392154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813178 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668263 4.225625 4.795681 0.000000 5 N 5.451250 3.860555 5.506085 2.818261 0.000000 6 N 5.965633 5.160902 6.105133 3.062169 1.347877 7 N 7.638837 5.297469 5.397060 4.412436 2.188721 8 N 2.556041 5.210822 7.472685 2.814171 4.367572 9 N 9.345573 12.642431 13.318199 9.082510 10.162526 10 C 7.242130 5.818443 5.997583 4.001685 2.080302 11 C 6.591772 3.992508 5.048122 3.739310 1.346685 12 C 4.074711 2.992955 5.795908 2.416925 1.447609 13 C 4.022870 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438743 3.838876 15 C 3.721926 3.834927 5.632901 2.919272 5.023957 16 C 1.735999 4.167893 7.189361 2.963320 4.262914 17 C 1.717763 6.240389 9.564618 5.028944 5.927992 18 C 2.540230 6.274855 8.846410 4.134956 5.338600 19 C 8.191042 11.527654 12.410923 8.052573 9.166242 20 C 3.985398 7.570121 9.576352 4.820780 6.047598 21 C 4.698849 8.635689 10.918525 6.137247 7.033890 22 C 6.073530 9.870017 11.737648 7.027416 7.944476 23 C 6.757352 10.156370 11.348656 6.831153 7.990463 24 C 6.293082 9.273988 10.065196 5.680246 7.137471 25 C 4.977055 7.951042 9.106340 4.542183 6.114380 26 C 5.237162 2.370959 3.619282 2.352255 2.969693 27 C 6.417422 3.622727 2.345928 2.645530 3.586037 28 C 7.574520 4.074474 1.341556 4.031443 4.587728 29 C 7.795269 3.615827 2.347506 4.941598 5.063318 30 C 6.859027 2.344670 3.606016 4.790957 4.645044 31 C 5.539308 1.354691 4.061545 3.675828 3.635071 32 H 8.040290 6.892394 6.634548 4.726611 3.121391 33 H 6.752745 3.380684 4.819886 4.219708 2.135455 34 H 4.197040 4.772954 5.746888 0.973076 3.156193 35 H 2.829446 2.244551 6.199525 3.356615 4.129590 36 H 2.454710 7.142767 10.642164 6.093048 6.854601 37 H 4.420110 8.620810 11.417235 6.629210 7.276872 38 H 6.774696 10.722896 12.777695 8.047465 8.791813 39 H 7.120376 9.736899 9.936269 5.870951 7.470628 40 H 4.915588 7.350760 8.112042 3.693130 5.618215 41 H 6.585800 4.512556 2.588095 2.256525 3.704494 42 H 8.827935 4.507056 2.584959 5.983988 6.025378 43 H 7.278137 2.555346 4.507364 5.757014 5.377797 44 H 4.105806 2.295232 6.118575 3.357970 2.080315 45 H 3.526823 3.832191 6.739246 2.715680 2.044150 46 H 4.207868 4.675084 5.556799 2.570017 5.122945 47 H 3.481020 4.404513 6.601885 3.911970 5.939083 48 H 4.616974 3.535669 4.887088 3.293601 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447676 6.414618 0.000000 9 N 9.190227 11.290202 7.630518 0.000000 10 C 1.319282 1.359561 5.732038 9.979237 0.000000 11 C 2.202630 1.318566 5.645638 11.346004 2.086793 12 C 2.430019 3.601009 3.344909 10.006735 3.469656 13 C 3.282664 4.356650 2.974073 10.027451 4.252446 14 C 4.606998 5.853981 2.479453 10.053549 5.703581 15 C 5.700234 6.844388 3.167946 10.355514 6.711069 16 C 4.724340 6.414000 1.300721 8.886790 5.983586 17 C 6.065108 8.057228 2.307928 7.753767 7.382684 18 C 5.265430 7.373970 1.381142 6.861435 6.570160 19 C 8.260989 10.415309 6.489955 1.157538 9.133024 20 C 5.649311 7.878236 2.466404 5.387165 6.875811 21 C 6.560147 8.810356 3.730927 4.830874 7.750902 22 C 7.282475 9.536653 4.876413 3.507835 8.368221 23 C 7.200818 9.415389 5.083658 2.596174 8.190286 24 C 6.378889 8.546185 4.250992 3.510431 7.362648 25 C 5.547865 7.735255 2.869658 4.834082 6.661091 26 C 3.987744 4.264527 4.440459 11.389597 4.582985 27 C 4.332512 4.299986 5.227955 11.612545 4.652974 28 C 5.402570 4.840028 6.576727 12.943880 5.477665 29 C 6.096976 5.319717 7.230974 14.001165 6.166655 30 C 5.857402 5.286996 6.687478 13.824790 6.113162 31 C 4.870274 4.779163 5.350016 12.580568 5.370570 32 H 2.098774 2.151100 6.358183 9.699360 1.080449 33 H 3.230766 2.148938 6.126427 12.281233 3.148186 34 H 3.150511 4.899672 2.014180 8.194383 4.260284 35 H 5.106710 6.113582 3.321535 10.946374 6.145230 36 H 6.940893 8.957809 3.350043 7.703746 8.247757 37 H 6.925681 9.130261 4.066796 5.637160 8.143777 38 H 8.114087 10.352546 5.836258 3.484154 9.172013 39 H 6.637166 8.692293 4.894430 3.489060 7.496988 40 H 5.131495 7.207631 2.519782 5.651058 6.214399 41 H 4.121580 4.356225 4.998772 10.840697 4.443319 42 H 7.034651 6.027884 8.306540 15.012990 6.976941 43 H 6.654319 5.975675 7.432194 14.712756 6.891120 44 H 3.260158 3.978139 4.038432 10.910311 4.128315 45 H 2.507685 4.192817 2.725455 9.139225 3.744964 46 H 5.566468 6.846308 2.972439 9.619704 6.560271 47 H 6.612982 7.848083 3.467471 10.531967 7.687564 48 H 6.029049 6.828491 4.172803 11.314962 6.890310 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757626 2.549381 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956348 2.519631 1.506445 2.483365 17 C 7.213111 4.762198 4.813488 3.913987 4.678858 18 C 6.667165 4.353032 4.272871 3.670875 4.347059 19 C 10.385711 8.933523 8.947003 8.926927 9.259618 20 C 7.386345 5.330580 5.292678 4.938317 5.478905 21 C 8.372706 6.360319 6.527315 6.144203 6.769030 22 C 9.256054 7.441142 7.598464 7.344072 7.883134 23 C 9.257074 7.635339 7.636892 7.540429 7.922609 24 C 8.374808 6.804562 6.617290 6.602955 6.862144 25 C 7.393737 5.607271 5.359720 5.239838 5.551381 26 C 3.205041 2.505160 1.524030 2.531368 3.009604 27 C 3.569669 3.563509 2.535950 3.625588 3.681193 28 C 4.204109 4.693593 3.806597 4.771751 4.692903 29 C 4.523415 5.049162 4.346903 5.122645 5.146825 30 C 4.235858 4.365414 3.842879 4.415226 4.688504 31 C 3.582363 3.090258 2.554043 3.111855 3.648935 32 H 3.129744 4.454817 5.178716 6.607733 7.554655 33 H 1.081590 2.861299 3.526454 4.816834 5.837206 34 H 4.286258 2.623747 1.931511 2.535159 3.104351 35 H 4.894160 2.767989 2.165905 1.093312 2.160812 36 H 8.138253 5.720012 5.871743 4.950027 5.679509 37 H 8.608116 6.503324 6.806539 6.303171 7.046142 38 H 10.094317 8.299871 8.557972 8.275945 8.865302 39 H 8.629225 7.271621 6.968807 7.084550 7.205228 40 H 6.840917 5.127890 4.648359 4.614641 4.772298 41 H 3.862409 3.811516 2.736678 3.877047 3.824736 42 H 5.346664 6.093769 5.429759 6.175060 6.117200 43 H 4.899801 5.042318 4.687669 5.084944 5.405499 44 H 2.747930 1.091580 2.187542 2.818087 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184373 46 H 5.982375 4.193078 2.765704 2.163124 1.091755 47 H 6.787216 4.713365 3.502532 2.171118 1.092226 48 H 5.787528 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026196 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486659 3.723963 1.399860 26 C 3.861348 6.237160 5.763762 10.335506 6.785591 27 C 4.890113 7.258675 6.596398 10.621771 7.433173 28 C 6.140460 8.542987 7.946294 11.971172 8.814872 29 C 6.575292 8.973356 8.565769 12.989021 9.583416 30 C 5.852852 8.173774 7.947286 12.763690 9.096321 31 C 4.503859 6.807989 6.584596 11.500516 7.753972 32 H 6.773955 7.998806 7.095086 8.946447 7.191468 33 H 5.693388 7.603781 7.196348 11.290270 8.066547 34 H 2.520432 4.276874 3.260450 7.141406 3.854668 35 H 2.120299 4.255844 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737760 2.724222 4.589513 2.159782 38 H 6.862662 5.071586 4.650640 2.671213 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773059 4.023579 2.683425 4.600162 2.149240 41 H 4.929688 7.190510 6.351825 9.893572 7.003713 42 H 7.640947 10.040317 9.644300 14.015377 10.657399 43 H 6.484589 8.710024 8.627451 13.633679 9.850298 44 H 3.350848 5.077136 4.945556 9.820728 6.065267 45 H 2.564656 3.917613 3.498753 8.054218 4.423641 46 H 2.756093 4.794459 4.178833 8.560478 5.074230 47 H 2.696593 4.495741 4.397930 9.428044 5.583084 48 H 3.437422 5.712139 5.401734 10.235151 6.524635 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042885 9.093786 9.061961 7.971373 6.754739 27 C 8.751021 9.672302 9.444918 8.241375 7.146410 28 C 10.132821 11.058619 10.814648 9.593390 8.518189 29 C 10.859753 11.884547 11.769895 10.607432 9.452324 30 C 10.304327 11.425935 11.472131 10.405704 9.165788 31 C 8.940041 10.082324 10.183055 9.164761 7.896099 32 H 7.982289 8.432868 8.146356 7.365798 6.854332 33 H 9.077818 10.047906 10.109728 9.213199 8.150541 34 H 5.174312 6.057489 5.889048 4.773848 3.597148 35 H 6.796319 8.068480 8.396099 7.547153 6.170821 36 H 2.925990 4.245394 5.259718 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343120 9.149833 8.788604 7.530022 6.536126 42 H 11.939413 12.954792 12.814475 11.632916 10.497727 43 H 11.007507 12.181123 12.313530 11.296718 10.024926 44 H 7.008686 8.169669 8.492700 7.736810 6.502466 45 H 5.355987 6.449634 6.740562 6.029476 4.845853 46 H 6.431648 7.416998 7.286520 6.129581 4.898063 47 H 6.784145 7.936642 8.077177 7.109202 5.797256 48 H 7.829240 8.930216 8.921003 7.809506 6.527309 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485316 6.280361 7.059671 7.113786 33 H 3.026883 3.487301 3.855212 3.856305 3.435121 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739970 4.020298 4.968254 5.018360 4.062288 36 H 7.287990 8.332389 9.610020 10.006609 9.160407 37 H 8.325705 9.172162 10.535241 11.145486 10.466491 38 H 10.066363 10.689627 12.075823 12.870018 12.364820 39 H 8.212262 8.300870 9.605846 10.714769 10.652809 40 H 5.947441 6.223859 7.576561 8.563071 8.369580 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950437 4.019818 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350331 3.701527 4.811683 5.527914 5.299265 47 H 4.010483 4.736436 5.665499 5.999403 5.443905 48 H 2.669620 3.181069 3.946568 4.291784 3.922663 31 32 33 34 35 31 C 0.000000 32 H 6.409396 0.000000 33 H 2.986502 4.162658 0.000000 34 H 4.436318 4.886851 4.869245 0.000000 35 H 2.792340 7.124761 4.744674 3.536191 0.000000 36 H 7.799149 8.818182 8.532590 5.316175 5.198979 37 H 9.084507 8.445262 9.244991 5.701570 6.801165 38 H 11.008109 9.197415 10.888856 7.080182 8.937885 39 H 9.483512 7.405348 9.496184 5.052357 8.091737 40 H 7.155484 6.468800 7.561497 2.809117 5.629090 41 H 3.371488 5.128933 4.060109 3.180576 4.515075 42 H 3.388359 7.822326 4.617701 6.935595 6.025900 43 H 2.133850 7.911374 3.967269 6.558013 4.529553 44 H 2.788527 5.163079 2.713082 3.618785 2.592108 45 H 4.095023 4.590956 3.806556 2.511061 3.091583 46 H 4.293514 7.293228 6.157312 2.655529 3.062373 47 H 4.447101 8.529561 6.765455 3.931331 2.517695 48 H 3.119446 7.773439 5.643900 3.749560 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309664 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747395 4.295794 4.958643 2.481678 0.000000 41 H 8.267229 8.877215 10.190175 7.484691 5.566188 42 H 11.068920 12.228620 13.944410 11.701699 9.589313 43 H 9.644336 11.083460 13.086455 11.598475 9.273440 44 H 5.964854 7.004225 8.971384 8.267054 6.075248 45 H 4.824992 5.460572 7.270227 6.604288 4.538359 46 H 5.807140 6.867418 8.445322 6.357569 4.010956 47 H 5.388807 6.974146 8.871877 7.525310 5.128688 48 H 6.710655 8.108240 9.922744 8.075993 5.683243 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947208 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530343 6.492403 6.135806 4.755697 4.369864 47 H 4.901911 6.921631 6.028564 4.926374 4.844848 48 H 3.519745 5.195816 4.634688 4.446659 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924516371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000008 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000132 -0.000004224 -0.000002103 2 9 -0.000001158 -0.000001834 -0.000000528 3 9 0.000001928 0.000004324 0.000001540 4 8 0.000000717 0.000001353 0.000000425 5 7 -0.000002641 0.000001013 0.000001508 6 7 -0.000003209 0.000002205 0.000001969 7 7 -0.000004053 0.000003428 0.000002801 8 7 0.000000719 -0.000001284 -0.000000840 9 7 0.000001232 0.000001499 0.000000399 10 6 -0.000003745 0.000002892 0.000002709 11 6 -0.000003392 0.000001690 0.000001868 12 6 -0.000002011 -0.000000255 0.000000474 13 6 0.000000101 -0.000000029 -0.000000082 14 6 0.000000735 -0.000001576 -0.000001084 15 6 0.000002900 -0.000001181 -0.000001508 16 6 0.000000753 -0.000002214 -0.000001251 17 6 0.000000068 -0.000003911 -0.000001945 18 6 0.000000502 -0.000002230 -0.000001293 19 6 0.000000956 0.000000978 0.000000025 20 6 0.000000592 -0.000001447 -0.000000938 21 6 -0.000000149 -0.000002249 -0.000001041 22 6 0.000000026 -0.000001522 -0.000000708 23 6 0.000000931 0.000000079 -0.000000265 24 6 0.000001680 0.000000905 0.000000026 25 6 0.000001415 0.000000187 -0.000000360 26 6 0.000000213 0.000000639 0.000000287 27 6 0.000000944 0.000002281 0.000000806 28 6 0.000001288 0.000002782 0.000000996 29 6 0.000000537 0.000001850 0.000000774 30 6 -0.000000251 0.000000310 0.000000183 31 6 -0.000000326 -0.000000310 0.000000037 32 1 -0.000004035 0.000004199 0.000003317 33 1 -0.000003478 0.000001284 0.000001728 34 1 0.000000714 0.000000815 0.000000228 35 1 0.000000312 -0.000002457 -0.000001291 36 1 -0.000000294 -0.000004856 -0.000002314 37 1 -0.000000901 -0.000003470 -0.000001414 38 1 -0.000000588 -0.000002107 -0.000000870 39 1 0.000002306 0.000002162 0.000000331 40 1 0.000002049 0.000000766 -0.000000241 41 1 0.000001511 0.000003005 0.000001010 42 1 0.000000737 0.000002363 0.000000911 43 1 -0.000000701 -0.000000511 -0.000000042 44 1 -0.000002586 -0.000001271 0.000000226 45 1 -0.000002151 -0.000000886 0.000000200 46 1 0.000003390 -0.000000201 -0.000001164 47 1 0.000003467 -0.000002247 -0.000002187 48 1 0.000003078 -0.000000739 -0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004856 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000056 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -7.28D-12 DEPred=-1.72D-12 R= 4.23D+00 Trust test= 4.23D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00284 0.00354 0.00429 0.00713 Eigenvalues --- 0.01003 0.01102 0.01287 0.01416 0.01645 Eigenvalues --- 0.01728 0.01829 0.01945 0.02100 0.02111 Eigenvalues --- 0.02153 0.02161 0.02192 0.02202 0.02204 Eigenvalues --- 0.02209 0.02223 0.02229 0.02234 0.02240 Eigenvalues --- 0.02258 0.02268 0.02278 0.02297 0.02468 Eigenvalues --- 0.02491 0.02848 0.03170 0.03646 0.04549 Eigenvalues --- 0.04994 0.05199 0.05463 0.05573 0.05678 Eigenvalues --- 0.05853 0.05990 0.06440 0.06656 0.07084 Eigenvalues --- 0.08117 0.08288 0.08967 0.09808 0.12826 Eigenvalues --- 0.15296 0.15596 0.15939 0.15988 0.15992 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16039 0.16061 0.16175 0.16943 0.17590 Eigenvalues --- 0.18969 0.20590 0.21961 0.22083 0.22255 Eigenvalues --- 0.22806 0.23021 0.23501 0.23847 0.24374 Eigenvalues --- 0.24676 0.24894 0.24941 0.24990 0.25018 Eigenvalues --- 0.25244 0.25831 0.26309 0.27273 0.28241 Eigenvalues --- 0.29245 0.29436 0.30338 0.31441 0.32348 Eigenvalues --- 0.33364 0.33623 0.34392 0.34546 0.34647 Eigenvalues --- 0.34762 0.34895 0.35043 0.35404 0.35491 Eigenvalues --- 0.35540 0.35556 0.35571 0.35619 0.35736 Eigenvalues --- 0.35802 0.36012 0.36336 0.36496 0.37517 Eigenvalues --- 0.38540 0.39675 0.40567 0.42552 0.42867 Eigenvalues --- 0.43412 0.43874 0.45814 0.46197 0.46680 Eigenvalues --- 0.47001 0.47246 0.47569 0.47804 0.48052 Eigenvalues --- 0.48176 0.49249 0.50469 0.51283 0.52979 Eigenvalues --- 0.53506 0.54420 0.54893 0.57445 0.60256 Eigenvalues --- 0.64749 0.68602 1.29957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-7.71983846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21070250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73559 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26012 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92696 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14273 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94490 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A22 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89790 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 -0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09052 A50 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 -0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 -0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 -0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12153 -0.00000 0.00000 -0.00001 -0.00001 3.12152 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18403 0.00000 0.00000 -0.00000 -0.00000 1.18403 D6 -0.93945 -0.00000 0.00000 -0.00000 -0.00000 -0.93946 D7 -3.03588 0.00000 0.00000 -0.00000 -0.00000 -3.03588 D8 0.00764 -0.00000 0.00000 -0.00001 -0.00001 0.00764 D9 3.08047 -0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -3.07451 -0.00000 0.00000 -0.00000 -0.00000 -3.07451 D13 0.07309 0.00000 0.00000 0.00000 0.00000 0.07309 D14 -1.58499 -0.00000 0.00000 -0.00004 -0.00004 -1.58503 D15 2.56041 -0.00000 0.00000 -0.00005 -0.00005 2.56036 D16 0.50612 -0.00000 0.00000 -0.00005 -0.00005 0.50607 D17 1.47266 -0.00000 0.00000 -0.00004 -0.00004 1.47262 D18 -0.66513 -0.00000 0.00000 -0.00005 -0.00005 -0.66518 D19 -2.71942 -0.00000 0.00000 -0.00005 -0.00005 -2.71947 D20 -0.00356 0.00000 0.00000 0.00001 0.00001 -0.00355 D21 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D22 -0.00191 -0.00000 0.00000 -0.00001 -0.00001 -0.00192 D23 -3.13675 0.00000 0.00000 -0.00000 -0.00000 -3.13675 D24 0.00676 0.00000 0.00000 0.00001 0.00001 0.00677 D25 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14113 D26 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D27 -3.12797 0.00000 0.00000 0.00001 0.00001 -3.12796 D28 0.01204 -0.00000 0.00000 -0.00000 -0.00000 0.01204 D29 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0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-4.572467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963181 7.935142 6.652500 2 9 0 -2.032122 10.792595 2.892839 3 9 0 2.331507 9.568284 -0.072477 4 8 0 1.107673 8.410885 4.417647 5 7 0 1.139619 11.153844 5.063912 6 7 0 2.169587 10.877903 5.888408 7 7 0 2.736049 12.511790 4.433125 8 7 0 -0.479093 7.355705 6.488462 9 7 0 3.707078 4.240221 12.055738 10 6 0 3.099855 11.716680 5.474208 11 6 0 1.497617 12.123421 4.200593 12 6 0 -0.086614 10.387391 5.130823 13 6 0 -0.046804 9.169964 4.171858 14 6 0 -1.327774 8.298857 4.358227 15 6 0 -1.293987 7.069451 3.440509 16 6 0 -1.458102 7.853055 5.791283 17 6 0 -2.195141 7.250771 8.028167 18 6 0 -0.874523 7.014100 7.766936 19 6 0 2.936011 4.712691 11.333157 20 6 0 0.108776 6.431321 8.698230 21 6 0 -0.140806 6.387380 10.075629 22 6 0 0.780793 5.822330 10.942774 23 6 0 1.975733 5.298479 10.436278 24 6 0 2.241193 5.346206 9.063899 25 6 0 1.310436 5.910319 8.204086 26 6 0 0.049435 9.668488 2.734890 27 6 0 1.164437 9.370386 1.952903 28 6 0 1.249224 9.868012 0.661415 29 6 0 0.262416 10.663478 0.101312 30 6 0 -0.854623 10.967667 0.872858 31 6 0 -0.938856 10.468378 2.161512 32 1 0 4.072620 11.761314 5.942296 33 1 0 0.829977 12.506488 3.440755 34 1 0 1.008728 8.009118 5.298368 35 1 0 -2.196742 8.914589 4.111039 36 1 0 -2.751943 7.043105 8.929612 37 1 0 -1.053479 6.814151 10.477912 38 1 0 0.587568 5.791286 12.009042 39 1 0 3.170328 4.940319 8.680045 40 1 0 1.505489 5.945711 7.138548 41 1 0 1.961409 8.760559 2.358335 42 1 0 0.373048 11.032136 -0.911281 43 1 0 -1.659546 11.585414 0.492334 44 1 0 -0.930256 11.037367 4.891354 45 1 0 -0.179717 10.045055 6.163221 46 1 0 -0.401068 6.477172 3.649860 47 1 0 -2.177346 6.448415 3.604670 48 1 0 -1.274240 7.375617 2.392149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813207 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668271 4.225624 4.795680 0.000000 5 N 5.451295 3.860570 5.506096 2.818245 0.000000 6 N 5.965651 5.160918 6.105200 3.062185 1.347876 7 N 7.638885 5.297506 5.397067 4.412399 2.188721 8 N 2.556042 5.210817 7.472676 2.814161 4.367542 9 N 9.345575 12.642419 13.318185 9.082499 10.162463 10 C 7.242155 5.818470 5.997640 4.001674 2.080301 11 C 6.591832 3.992540 5.048091 3.739263 1.346686 12 C 4.074760 2.992953 5.795910 2.416923 1.447610 13 C 4.022888 2.865364 4.881537 1.403363 2.477729 14 C 2.840869 2.976944 5.884974 2.438746 3.838876 15 C 3.721896 3.834917 5.632889 2.919283 5.023956 16 C 1.736000 4.167898 7.189355 2.963318 4.262913 17 C 1.717763 6.240408 9.564614 5.028947 5.928019 18 C 2.540232 6.274861 8.846404 4.134954 5.338593 19 C 8.191045 11.527643 12.410910 8.052562 9.166183 20 C 3.985399 7.570120 9.576344 4.820774 6.047572 21 C 4.698849 8.635709 10.918540 6.137266 7.033916 22 C 6.073530 9.870030 11.737659 7.027429 7.944484 23 C 6.757354 10.156362 11.348644 6.831143 7.990413 24 C 6.293087 9.273961 10.065161 5.680210 7.137368 25 C 4.977060 7.951016 9.106304 4.542143 6.114280 26 C 5.237176 2.370959 3.619282 2.352255 2.969702 27 C 6.417427 3.622727 2.345928 2.645529 3.586045 28 C 7.574526 4.074474 1.341555 4.031443 4.587740 29 C 7.795278 3.615827 2.347507 4.941597 5.063334 30 C 6.859044 2.344670 3.606016 4.790956 4.645062 31 C 5.539328 1.354690 4.061545 3.675827 3.635086 32 H 8.040304 6.892422 6.634632 4.726610 3.121390 33 H 6.752819 3.380718 4.819796 4.219644 2.135454 34 H 4.197047 4.772953 5.746887 0.973076 3.156169 35 H 2.829447 2.244553 6.199528 3.356617 4.129592 36 H 2.454708 7.142790 10.642161 6.093053 6.854638 37 H 4.420108 8.620852 11.417270 6.629249 7.276950 38 H 6.774694 10.722921 12.777720 8.047490 8.791850 39 H 7.120381 9.736856 9.936212 5.870895 7.470481 40 H 4.915596 7.350716 8.111980 3.693054 5.618062 41 H 6.585800 4.512556 2.588095 2.256525 3.704498 42 H 8.827943 4.507056 2.584959 5.983987 6.025395 43 H 7.278159 2.555347 4.507364 5.757014 5.377816 44 H 4.105876 2.295231 6.118572 3.357970 2.080318 45 H 3.526868 3.832182 6.739249 2.715679 2.044147 46 H 4.207844 4.675072 5.556773 2.570028 5.122941 47 H 3.480971 4.404508 6.601874 3.911978 5.939083 48 H 4.616945 3.535649 4.887083 3.293619 5.219198 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447634 6.414574 0.000000 9 N 9.190140 11.290083 7.630520 0.000000 10 C 1.319282 1.359562 5.731987 9.979113 0.000000 11 C 2.202629 1.318566 5.645603 11.345919 2.086792 12 C 2.430016 3.601011 3.344898 10.006710 3.469655 13 C 3.282680 4.356642 2.974065 10.027440 4.252451 14 C 4.607002 5.853979 2.479455 10.053554 5.703580 15 C 5.700251 6.844379 3.167966 10.355548 6.711074 16 C 4.724328 6.413993 1.300721 8.886791 5.983570 17 C 6.065106 8.057251 2.307927 7.753769 7.382685 18 C 5.265401 7.373948 1.381142 6.861436 6.570124 19 C 8.260905 10.415199 6.489956 1.157538 9.132907 20 C 5.649260 7.878184 2.466405 5.387166 6.875747 21 C 6.560148 8.810366 3.730933 4.830873 7.750896 22 C 7.282458 9.536637 4.876418 3.507834 8.368192 23 C 7.200741 9.415295 5.083660 2.596174 8.190182 24 C 6.378758 8.546025 4.250990 3.510431 7.362480 25 C 5.547738 7.735111 2.869655 4.834082 6.660937 26 C 3.987782 4.264536 4.440451 11.389585 4.583014 27 C 4.332567 4.299987 5.227946 11.612532 4.653013 28 C 5.402629 4.840042 6.576720 12.943867 5.477718 29 C 6.097029 5.319748 7.230967 14.001151 6.166710 30 C 5.857443 5.287036 6.687473 13.824777 6.113210 31 C 4.870306 4.779193 5.350010 12.580555 5.370606 32 H 2.098774 2.151100 6.358127 9.699209 1.080449 33 H 3.230765 2.148939 6.126397 12.281157 3.148186 34 H 3.150503 4.899626 2.014170 8.194372 4.260252 35 H 5.106708 6.113593 3.321532 10.946371 6.145233 36 H 6.940898 8.957844 3.350042 7.703751 8.247767 37 H 6.925733 9.130337 4.066806 5.637158 8.143833 38 H 8.114101 10.352568 5.836264 3.484154 9.172019 39 H 6.636989 8.692071 4.894425 3.489061 7.496761 40 H 5.131316 7.207426 2.519774 5.651057 6.214187 41 H 4.121638 4.356209 4.998761 10.840685 4.443352 42 H 7.034707 6.027921 8.306533 15.012976 6.977002 43 H 6.654355 5.975723 7.432191 14.712744 6.891168 44 H 3.260149 3.978152 4.038432 10.910291 4.128314 45 H 2.507666 4.192816 2.725437 9.139203 3.744951 46 H 5.566489 6.846285 2.972469 9.619750 6.560271 47 H 6.612991 7.848076 3.467491 10.532005 7.687564 48 H 6.029078 6.828490 4.172821 11.314999 6.890328 11 12 13 14 15 11 C 0.000000 12 C 2.527630 0.000000 13 C 3.333012 1.550267 0.000000 14 C 4.757622 2.549384 1.560271 0.000000 15 C 5.823520 3.914541 2.549998 1.534531 0.000000 16 C 5.431629 2.956357 2.519633 1.506444 2.483366 17 C 7.213148 4.762234 4.813499 3.913984 4.678842 18 C 6.667159 4.353043 4.272874 3.670876 4.347066 19 C 10.385633 8.933500 8.946992 8.926932 9.259649 20 C 7.386313 5.330578 5.292675 4.938319 5.478922 21 C 8.372732 6.360356 6.527336 6.144211 6.769037 22 C 9.256058 7.441166 7.598479 7.344080 7.883147 23 C 9.257008 7.635322 7.636884 7.540433 7.922638 24 C 8.374682 6.804507 6.617259 6.602956 6.862185 25 C 7.393621 5.607215 5.359687 5.239837 5.551420 26 C 3.205029 2.505160 1.524029 2.531366 3.009596 27 C 3.569639 3.563510 2.535949 3.625586 3.681184 28 C 4.204087 4.693594 3.806596 4.771748 4.692891 29 C 4.523412 5.049161 4.346901 5.122642 5.146811 30 C 4.235873 4.365412 3.842878 4.415225 4.688492 31 C 3.582376 3.090256 2.554042 3.111854 3.648925 32 H 3.129743 4.454815 5.178726 6.607734 7.554666 33 H 1.081590 2.861301 3.526421 4.816825 5.837173 34 H 4.286211 2.623742 1.931511 2.535164 3.104369 35 H 4.894171 2.767986 2.165906 1.093312 2.160812 36 H 8.138304 5.720055 5.871757 4.950024 5.679488 37 H 8.608203 6.503401 6.806582 6.303184 7.046137 38 H 10.094355 8.299916 8.557999 8.275955 8.865309 39 H 8.629044 7.271536 6.968757 7.084547 7.205279 40 H 6.840742 5.127794 4.648298 4.614636 4.772353 41 H 3.862364 3.811518 2.736677 3.877043 3.824729 42 H 5.346663 6.093768 5.429758 6.175057 6.117185 43 H 4.899828 5.042317 4.687669 5.084944 5.405487 44 H 2.747950 1.091580 2.187546 2.818099 4.240472 45 H 3.314357 1.091653 2.179214 2.761385 4.184372 46 H 5.982344 4.193083 2.765703 2.163124 1.091755 47 H 6.787206 4.713367 3.502533 2.171118 1.092226 48 H 5.787512 4.240468 2.809563 2.172717 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430972 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738378 6.610109 5.703910 0.000000 20 C 3.595383 2.535452 1.474387 4.229632 0.000000 21 C 4.715834 3.026192 2.502236 3.721930 1.400517 22 C 5.972802 4.403585 3.774432 2.455333 2.420838 23 C 6.316095 5.196791 4.265290 1.438636 2.790998 24 C 5.538871 4.937729 3.764528 2.456348 2.420411 25 C 4.154593 3.757237 2.486660 3.723963 1.399860 26 C 3.861347 6.237168 5.763762 10.335494 6.785587 27 C 4.890109 7.258675 6.596394 10.621759 7.433166 28 C 6.140457 8.542988 7.946291 11.971160 8.814866 29 C 6.575290 8.973361 8.565768 12.989008 9.583411 30 C 5.852854 8.173784 7.947288 12.763679 9.096319 31 C 4.503861 6.808002 6.584599 11.500505 7.753970 32 H 6.773934 7.998793 7.095039 8.946305 7.191388 33 H 5.693393 7.603831 7.196352 11.290202 8.066525 34 H 2.520431 4.276876 3.260448 7.141396 3.854662 35 H 2.120297 4.255841 4.327320 9.806125 5.703013 36 H 3.489865 1.079702 2.208476 6.600051 2.934541 37 H 4.817419 2.737750 2.724224 4.589511 2.159782 38 H 6.862666 5.071581 4.650640 2.671212 3.405930 39 H 6.184767 5.878043 4.636287 2.673149 3.405366 40 H 3.773057 4.023589 2.683427 4.600160 2.149240 41 H 4.929681 7.190506 6.351818 9.893560 7.003704 42 H 7.640945 10.040322 9.644299 14.015364 10.657394 43 H 6.484593 8.710039 8.627456 13.633669 9.850298 44 H 3.350871 5.077188 4.945579 9.820712 6.065274 45 H 2.564658 3.917650 3.498763 8.054198 4.423638 46 H 2.756097 4.794448 4.178847 8.560522 5.074257 47 H 2.696590 4.495711 4.397932 9.428079 5.583100 48 H 3.437421 5.712123 5.401740 10.235185 6.524652 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415856 2.790820 2.408246 1.387015 0.000000 26 C 8.042904 9.093799 9.061952 7.971341 6.754706 27 C 8.751038 9.672315 9.444907 8.241341 7.146374 28 C 10.132838 11.058631 10.814638 9.593356 8.518155 29 C 10.859770 11.884559 11.769885 10.607399 9.452291 30 C 10.304346 11.425948 11.472123 10.405674 9.165759 31 C 8.940060 10.082338 10.183046 9.164732 7.896070 32 H 7.982266 8.432820 8.146229 7.365606 6.854160 33 H 9.077855 10.047919 10.109673 9.213084 8.150436 34 H 5.174329 6.057501 5.889039 4.773814 3.597107 35 H 6.796322 8.068481 8.396097 7.547148 6.170815 36 H 2.925981 4.245390 5.259723 5.275311 4.279312 37 H 1.084867 2.136436 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874602 3.393384 2.146542 1.083821 41 H 8.343136 9.149844 8.788593 7.529985 6.536087 42 H 11.939430 12.954805 12.814465 11.632884 10.497696 43 H 11.007528 12.181137 12.313522 11.296690 10.024900 44 H 7.008731 8.169700 8.492690 7.736765 6.502423 45 H 5.356028 6.449661 6.740546 6.029421 4.845795 46 H 6.431664 7.417022 7.286560 6.129637 4.898116 47 H 6.784138 7.936646 8.077208 7.109257 5.797309 48 H 7.829249 8.930233 8.921033 7.809547 6.527347 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720005 2.392811 1.384563 32 H 5.554583 5.485374 6.280435 7.059744 7.113846 33 H 3.026836 3.487220 3.855133 3.856253 3.435104 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739974 4.020301 4.968259 5.018365 4.062293 36 H 7.288000 8.332391 9.610022 10.006616 9.160420 37 H 8.325745 9.172200 10.535279 11.145525 10.466532 38 H 10.066389 10.689653 12.075849 12.870044 12.364847 39 H 8.212211 8.300815 9.605791 10.714717 10.652761 40 H 5.947383 6.223796 7.576502 8.563017 8.369531 41 H 2.149832 1.082326 2.147836 3.406146 3.874017 42 H 3.906255 3.404594 2.143885 1.083279 2.166676 43 H 3.409440 3.874854 3.382159 2.167211 1.083657 44 H 2.735683 3.975055 4.899991 4.950431 4.019812 45 H 3.456554 4.470873 5.687098 6.109392 5.412453 46 H 3.350317 3.701507 4.811659 5.527890 5.299245 47 H 4.010479 4.736429 5.665490 5.999393 5.443898 48 H 2.669615 3.181066 3.946561 4.291769 3.922645 31 32 33 34 35 31 C 0.000000 32 H 6.409439 0.000000 33 H 2.986490 4.162658 0.000000 34 H 4.436317 4.886825 4.869190 0.000000 35 H 2.792345 7.124763 4.744686 3.536193 0.000000 36 H 7.799164 8.818176 8.532658 5.316179 5.198976 37 H 9.084548 8.445302 9.245089 5.701606 6.801173 38 H 11.008134 9.197404 10.888905 7.080205 8.937889 39 H 9.483465 7.405091 9.496015 5.052304 8.091728 40 H 7.155434 6.468572 7.561335 2.809036 5.629081 41 H 3.371488 5.128988 4.060019 3.180576 4.515077 42 H 3.388359 7.822407 4.617652 6.935594 6.025905 43 H 2.133851 7.911432 3.967277 6.558013 4.529560 44 H 2.788523 5.163075 2.713112 3.618785 2.592116 45 H 4.095017 4.590940 3.806567 2.511057 3.091568 46 H 4.293498 7.293237 6.157260 2.655553 3.062374 47 H 4.447096 8.529564 6.765434 3.931345 2.517696 48 H 3.119431 7.773467 5.643858 3.749583 2.484759 36 37 38 39 40 36 H 0.000000 37 H 2.309639 0.000000 38 H 4.711929 2.466505 0.000000 39 H 6.289458 4.958237 4.298491 0.000000 40 H 4.747411 4.295794 4.958643 2.481675 0.000000 41 H 8.267226 8.877251 10.190200 7.484633 5.566118 42 H 11.068926 12.228658 13.944436 11.701647 9.589259 43 H 9.644354 11.083502 13.086482 11.598430 9.273395 44 H 5.964914 7.004310 8.971435 8.266980 6.075170 45 H 4.825036 5.460655 7.270276 6.604206 4.538260 46 H 5.807123 6.867422 8.445340 6.357636 4.011029 47 H 5.388768 6.974115 8.871868 7.525384 5.128770 48 H 6.710633 8.108239 9.922755 8.076044 5.683294 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531342 0.000000 44 H 4.467860 5.947202 4.492616 0.000000 45 H 4.550990 7.164388 6.059831 1.779224 0.000000 46 H 3.530325 6.492377 6.135787 4.755705 4.369871 47 H 4.901904 6.921620 6.028558 4.926385 4.844845 48 H 3.519749 5.195800 4.634668 4.446658 4.748143 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367018 0.0722910 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0929518896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000008 -0.000019 0.000024 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1283 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3268 2985. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 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 0.000000518 -0.000004355 -0.000002140 2 9 -0.000001149 -0.000001767 -0.000000517 3 9 0.000002169 0.000004333 0.000001350 4 8 0.000000756 0.000000791 0.000000412 5 7 -0.000003468 0.000001793 0.000001230 6 7 -0.000002090 0.000001105 0.000001132 7 7 -0.000003629 0.000002007 0.000002443 8 7 0.000000601 -0.000001414 -0.000000790 9 7 0.000000998 0.000001668 0.000000204 10 6 -0.000003746 0.000004533 0.000003748 11 6 -0.000004599 0.000001629 0.000002527 12 6 -0.000001638 -0.000000874 0.000000282 13 6 -0.000000667 0.000000415 0.000000387 14 6 0.000001901 -0.000001254 -0.000000902 15 6 0.000002627 -0.000001050 -0.000001227 16 6 0.000000138 -0.000002414 -0.000001224 17 6 -0.000000178 -0.000003950 -0.000001567 18 6 0.000000404 -0.000002175 -0.000001451 19 6 0.000001353 0.000000654 0.000000302 20 6 0.000000520 -0.000001426 -0.000000641 21 6 -0.000000137 -0.000002238 -0.000001246 22 6 0.000000147 -0.000001486 -0.000000937 23 6 0.000000776 0.000000179 -0.000000027 24 6 0.000001298 0.000001059 -0.000000196 25 6 0.000001613 -0.000000002 -0.000000385 26 6 0.000000343 0.000000728 -0.000000037 27 6 0.000001402 0.000002011 0.000000719 28 6 0.000000536 0.000002910 0.000001275 29 6 0.000000958 0.000001925 0.000000381 30 6 -0.000000093 0.000000155 0.000000420 31 6 -0.000000559 -0.000000215 -0.000000204 32 1 -0.000003940 0.000004161 0.000003346 33 1 -0.000003336 0.000001494 0.000001675 34 1 0.000000565 0.000001017 -0.000000013 35 1 0.000000319 -0.000002358 -0.000001439 36 1 -0.000000205 -0.000004873 -0.000002244 37 1 -0.000000911 -0.000003326 -0.000001411 38 1 -0.000000544 -0.000002060 -0.000000810 39 1 0.000002360 0.000002076 0.000000353 40 1 0.000002011 0.000000761 -0.000000325 41 1 0.000001410 0.000003147 0.000000999 42 1 0.000000710 0.000002337 0.000001024 43 1 -0.000000795 -0.000000524 0.000000009 44 1 -0.000002662 -0.000001224 -0.000000041 45 1 -0.000002261 -0.000000626 0.000000455 46 1 0.000003520 -0.000000139 -0.000001190 47 1 0.000003474 -0.000002287 -0.000002217 48 1 0.000003181 -0.000000854 -0.000001494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004873 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000728 RMS 0.000000171 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= 8.59D-11 DEPred=-4.57D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00284 0.00354 0.00429 0.00713 Eigenvalues --- 0.01003 0.01102 0.01287 0.01416 0.01645 Eigenvalues --- 0.01728 0.01829 0.01945 0.02100 0.02111 Eigenvalues --- 0.02153 0.02161 0.02192 0.02202 0.02204 Eigenvalues --- 0.02209 0.02223 0.02229 0.02234 0.02240 Eigenvalues --- 0.02258 0.02268 0.02278 0.02297 0.02468 Eigenvalues --- 0.02491 0.02848 0.03170 0.03646 0.04549 Eigenvalues --- 0.04994 0.05199 0.05463 0.05573 0.05678 Eigenvalues --- 0.05853 0.05990 0.06440 0.06656 0.07084 Eigenvalues --- 0.08117 0.08288 0.08967 0.09808 0.12826 Eigenvalues --- 0.15296 0.15596 0.15939 0.15988 0.15992 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16039 0.16061 0.16175 0.16943 0.17590 Eigenvalues --- 0.18969 0.20590 0.21961 0.22083 0.22255 Eigenvalues --- 0.22806 0.23021 0.23501 0.23847 0.24374 Eigenvalues --- 0.24676 0.24894 0.24941 0.24990 0.25018 Eigenvalues --- 0.25244 0.25831 0.26309 0.27273 0.28241 Eigenvalues --- 0.29245 0.29436 0.30338 0.31441 0.32348 Eigenvalues --- 0.33364 0.33623 0.34392 0.34546 0.34647 Eigenvalues --- 0.34762 0.34895 0.35043 0.35404 0.35491 Eigenvalues --- 0.35540 0.35556 0.35571 0.35619 0.35736 Eigenvalues --- 0.35802 0.36012 0.36336 0.36496 0.37517 Eigenvalues --- 0.38540 0.39675 0.40567 0.42552 0.42867 Eigenvalues --- 0.43412 0.43874 0.45814 0.46197 0.46680 Eigenvalues --- 0.47001 0.47246 0.47569 0.47804 0.48052 Eigenvalues --- 0.48176 0.49249 0.50469 0.51283 0.52979 Eigenvalues --- 0.53506 0.54420 0.54893 0.57445 0.60256 Eigenvalues --- 0.64749 0.68602 1.29957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.73140263D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32608 0.67392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73559 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.104711D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963164 7.935179 6.652512 2 9 0 -2.032122 10.792579 2.892832 3 9 0 2.331528 9.568299 -0.072466 4 8 0 1.107683 8.410891 4.417653 5 7 0 1.139599 11.153865 5.063907 6 7 0 2.169590 10.877924 5.888375 7 7 0 2.735995 12.511848 4.433113 8 7 0 -0.479090 7.355691 6.488462 9 7 0 3.707054 4.240161 12.055731 10 6 0 3.099834 11.716728 5.474177 11 6 0 1.497563 12.123464 4.200599 12 6 0 -0.086619 10.387391 5.130824 13 6 0 -0.046797 9.169964 4.171861 14 6 0 -1.327761 8.298849 4.358227 15 6 0 -1.293958 7.069437 3.440518 16 6 0 -1.458094 7.853054 5.791285 17 6 0 -2.195129 7.250806 8.028181 18 6 0 -0.874517 7.014106 7.766941 19 6 0 2.935992 4.712642 11.333152 20 6 0 0.108776 6.431314 8.698233 21 6 0 -0.140783 6.387419 10.075637 22 6 0 0.780810 5.822356 10.942781 23 6 0 1.975721 5.298446 10.436275 24 6 0 2.241157 5.346127 9.063891 25 6 0 1.310406 5.910254 8.204080 26 6 0 0.049444 9.668487 2.734892 27 6 0 1.164451 9.370393 1.952909 28 6 0 1.249239 9.868019 0.661421 29 6 0 0.262427 10.663476 0.101312 30 6 0 -0.854618 10.967655 0.872854 31 6 0 -0.938852 10.468368 2.161509 32 1 0 4.072608 11.761370 5.942245 33 1 0 0.829904 12.506536 3.440781 34 1 0 1.008736 8.009120 5.298372 35 1 0 -2.196731 8.914572 4.111029 36 1 0 -2.751928 7.043156 8.929632 37 1 0 -1.053431 6.814239 10.477925 38 1 0 0.587604 5.791348 12.009053 39 1 0 3.170270 4.940194 8.680030 40 1 0 1.505441 5.945612 7.138538 41 1 0 1.961428 8.760575 2.358345 42 1 0 0.373060 11.032133 -0.911280 43 1 0 -1.659545 11.585395 0.492327 44 1 0 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6.240396 9.564616 5.028944 5.928002 18 C 2.540231 6.274858 8.846408 4.134956 5.338601 19 C 8.191043 11.527654 12.410919 8.052570 9.166232 20 C 3.985398 7.570123 9.576349 4.820779 6.047595 21 C 4.698849 8.635699 10.918531 6.137254 7.033905 22 C 6.073530 9.870025 11.737652 7.027421 7.944487 23 C 6.757352 10.156370 11.348652 6.831151 7.990455 24 C 6.293083 9.273981 10.065184 5.680235 7.137445 25 C 4.977056 7.951035 9.106327 4.542170 6.114353 26 C 5.237167 2.370959 3.619282 2.352255 2.969697 27 C 6.417423 3.622727 2.345928 2.645530 3.586042 28 C 7.574522 4.074474 1.341556 4.031444 4.587734 29 C 7.795272 3.615827 2.347506 4.941598 5.063325 30 C 6.859032 2.344670 3.606016 4.790957 4.645051 31 C 5.539314 1.354691 4.061545 3.675827 3.635077 32 H 8.040293 6.892403 6.634582 4.726613 3.121391 33 H 6.752769 3.380694 4.819856 4.219686 2.135455 34 H 4.197041 4.772954 5.746888 0.973076 3.156187 35 H 2.829447 2.244551 6.199525 3.356616 4.129589 36 H 2.454710 7.142776 10.642163 6.093049 6.854614 37 H 4.420110 8.620827 11.417248 6.629224 7.276903 38 H 6.774695 10.722908 12.777704 8.047474 8.791833 39 H 7.120377 9.736887 9.936249 5.870933 7.470587 40 H 4.915590 7.350746 8.112020 3.693105 5.618170 41 H 6.585800 4.512556 2.588095 2.256526 3.704498 42 H 8.827937 4.507057 2.584959 5.983988 6.025385 43 H 7.278144 2.555346 4.507364 5.757015 5.377804 44 H 4.105828 2.295230 6.118575 3.357970 2.080316 45 H 3.526836 3.832187 6.739248 2.715680 2.044149 46 H 4.207862 4.675079 5.556787 2.570021 5.122944 47 H 3.481005 4.404511 6.601880 3.911973 5.939083 48 H 4.616965 3.535661 4.887085 3.293608 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447666 6.414607 0.000000 9 N 9.190211 11.290175 7.630519 0.000000 10 C 1.319282 1.359562 5.732025 9.979210 0.000000 11 C 2.202630 1.318566 5.645629 11.345986 2.086793 12 C 2.430018 3.601009 3.344909 10.006734 3.469656 13 C 3.282670 4.356647 2.974071 10.027450 4.252449 14 C 4.607000 5.853980 2.479453 10.053550 5.703581 15 C 5.700240 6.844384 3.167951 10.355521 6.711072 16 C 4.724337 6.413998 1.300721 8.886790 5.983581 17 C 6.065108 8.057237 2.307928 7.753767 7.382685 18 C 5.265424 7.373966 1.381142 6.861435 6.570152 19 C 8.260973 10.415284 6.489955 1.157538 9.132998 20 C 5.649301 7.878224 2.466404 5.387165 6.875796 21 C 6.560154 8.810366 3.730929 4.830873 7.750907 22 C 7.282479 9.536656 4.876415 3.507834 8.368221 23 C 7.200803 9.415368 5.083659 2.596174 8.190263 24 C 6.378856 8.546141 4.250991 3.510431 7.362604 25 C 5.547831 7.735214 2.869657 4.834082 6.661048 26 C 3.987758 4.264530 4.440457 11.389595 4.582996 27 C 4.332533 4.299988 5.227952 11.612541 4.652990 28 C 5.402592 4.840035 6.576725 12.943876 5.477686 29 C 6.096995 5.319729 7.230972 14.001162 6.166676 30 C 5.857417 5.287010 6.687477 13.824788 6.113180 31 C 4.870286 4.779173 5.350015 12.580566 5.370583 32 H 2.098774 2.151100 6.358169 9.699326 1.080449 33 H 3.230766 2.148938 6.126420 12.281217 3.148186 34 H 3.150511 4.899658 2.014176 8.194381 4.260277 35 H 5.106709 6.113585 3.321534 10.946373 6.145230 36 H 6.940895 8.957821 3.350043 7.703747 8.247761 37 H 6.925704 9.130293 4.066799 5.637160 8.143802 38 H 8.114101 10.352563 5.836260 3.484154 9.172024 39 H 6.637118 8.692229 4.894428 3.489060 7.496924 40 H 5.131443 7.207568 2.519778 5.651058 6.214336 41 H 4.121602 4.356221 4.998768 10.840694 4.443334 42 H 7.034672 6.027898 8.306538 15.012987 6.976964 43 H 6.654331 5.975691 7.432194 14.712755 6.891137 44 H 3.260155 3.978143 4.038436 10.910313 4.128314 45 H 2.507679 4.192817 2.725454 9.139227 3.744960 46 H 5.566476 6.846300 2.972447 9.619715 6.560272 47 H 6.612986 7.848080 3.467475 10.531973 7.687565 48 H 6.029060 6.828490 4.172808 11.314970 6.890318 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333022 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823530 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956352 2.519632 1.506445 2.483365 17 C 7.213124 4.762212 4.813492 3.913986 4.678852 18 C 6.667166 4.353039 4.272873 3.670875 4.347060 19 C 10.385695 8.933523 8.947002 8.926928 9.259624 20 C 7.386340 5.330584 5.292679 4.938317 5.478908 21 C 8.372721 6.360337 6.527324 6.144205 6.769030 22 C 9.256063 7.441157 7.598471 7.344075 7.883135 23 C 9.257061 7.635340 7.636892 7.540430 7.922615 24 C 8.374774 6.804550 6.617282 6.602955 6.862154 25 C 7.393704 5.607257 5.359711 5.239837 5.551391 26 C 3.205037 2.505160 1.524030 2.531367 3.009600 27 C 3.569660 3.563510 2.535950 3.625587 3.681189 28 C 4.204103 4.693594 3.806596 4.771749 4.692897 29 C 4.523415 5.049163 4.346903 5.122644 5.146818 30 C 4.235863 4.365413 3.842878 4.415225 4.688499 31 C 3.582367 3.090257 2.554042 3.111854 3.648931 32 H 3.129744 4.454817 5.178720 6.607734 7.554661 33 H 1.081590 2.861299 3.526442 4.816830 5.837194 34 H 4.286244 2.623746 1.931511 2.535159 3.104356 35 H 4.894162 2.767986 2.165905 1.093312 2.160812 36 H 8.138271 5.720028 5.871748 4.950026 5.679502 37 H 8.608151 6.503355 6.806555 6.303176 7.046139 38 H 10.094338 8.299893 8.557984 8.275948 8.865302 39 H 8.629173 7.271598 6.968792 7.084548 7.205241 40 H 6.840863 5.127862 4.648339 4.614638 4.772312 41 H 3.862395 3.811518 2.736678 3.877045 3.824733 42 H 5.346665 6.093769 5.429759 6.175058 6.117193 43 H 4.899810 5.042317 4.687668 5.084943 5.405493 44 H 2.747937 1.091580 2.187543 2.818091 4.240466 45 H 3.314353 1.091654 2.179216 2.761388 4.184373 46 H 5.982363 4.193080 2.765703 2.163124 1.091755 47 H 6.787212 4.713365 3.502533 2.171118 1.092226 48 H 5.787522 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237163 5.763763 10.335504 6.785591 27 C 4.890112 7.258675 6.596397 10.621768 7.433171 28 C 6.140459 8.542987 7.946293 11.971169 8.814871 29 C 6.575291 8.973358 8.565769 12.989018 9.583415 30 C 5.852853 8.173778 7.947287 12.763688 9.096322 31 C 4.503860 6.807994 6.584598 11.500515 7.753973 32 H 6.773949 7.998803 7.095074 8.946415 7.191448 33 H 5.693390 7.603799 7.196353 11.290257 8.066545 34 H 2.520430 4.276874 3.260449 7.141404 3.854667 35 H 2.120298 4.255844 4.327322 9.806127 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817415 2.737756 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671212 3.405930 39 H 6.184768 5.878039 4.636286 2.673148 3.405366 40 H 3.773058 4.023582 2.683425 4.600161 2.149240 41 H 4.929686 7.190509 6.351823 9.893568 7.003710 42 H 7.640946 10.040319 9.644300 14.015374 10.657398 43 H 6.484590 8.710029 8.627454 13.633678 9.850300 44 H 3.350857 5.077155 4.945568 9.820730 6.065275 45 H 2.564657 3.917627 3.498761 8.054220 4.423646 46 H 2.756094 4.794456 4.178837 8.560488 5.074236 47 H 2.696591 4.495730 4.397928 9.428050 5.583085 48 H 3.437421 5.712133 5.401735 10.235159 6.524639 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093792 9.061960 7.971363 6.754729 27 C 8.751027 9.672308 9.444915 8.241364 7.146398 28 C 10.132828 11.058624 10.814645 9.593378 8.518177 29 C 10.859760 11.884553 11.769893 10.607421 9.452313 30 C 10.304336 11.425942 11.472130 10.405695 9.165779 31 C 8.940050 10.082331 10.183054 9.164753 7.896090 32 H 7.982289 8.432862 8.146326 7.365747 6.854284 33 H 9.077837 10.047918 10.109718 9.213167 8.150511 34 H 5.174318 6.057494 5.889046 4.773838 3.597135 35 H 6.796321 8.068481 8.396098 7.547151 6.170819 36 H 2.925986 4.245393 5.259719 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343126 9.149837 8.788600 7.530010 6.536113 42 H 11.939420 12.954798 12.814473 11.632906 10.497717 43 H 11.007517 12.181130 12.313529 11.296710 10.024917 44 H 7.008708 8.169687 8.492704 7.736801 6.502457 45 H 5.356008 6.449651 6.740565 6.029465 4.845840 46 H 6.431651 7.417002 7.286529 6.129595 4.898076 47 H 6.784139 7.936639 8.077182 7.109215 5.797269 48 H 7.829242 8.930220 8.921010 7.809516 6.527319 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554559 5.485339 6.280390 7.059699 7.113808 33 H 3.026866 3.487273 3.855186 3.856288 3.435115 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968255 5.018361 4.062289 36 H 7.287994 8.332390 9.610021 10.006612 9.160412 37 H 8.325721 9.172176 10.535255 11.145501 10.466507 38 H 10.066374 10.689637 12.075833 12.870029 12.364832 39 H 8.212246 8.300851 9.605827 10.714752 10.652793 40 H 5.947422 6.223837 7.576540 8.563052 8.369563 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975056 4.899993 4.950435 4.019815 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350325 3.701518 4.811672 5.527904 5.299256 47 H 4.010481 4.736433 5.665494 5.999398 5.443902 48 H 2.669618 3.181067 3.946564 4.291777 3.922655 31 32 33 34 35 31 C 0.000000 32 H 6.409411 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436317 4.886846 4.869227 0.000000 35 H 2.792341 7.124761 4.744676 3.536191 0.000000 36 H 7.799155 8.818180 8.532615 5.316176 5.198979 37 H 9.084523 8.445281 9.245030 5.701582 6.801169 38 H 11.008120 9.197422 10.888881 7.080191 8.937888 39 H 9.483497 7.405277 9.496135 5.052341 8.091734 40 H 7.155467 6.468733 7.561447 2.809091 5.629086 41 H 3.371487 5.128956 4.060079 3.180576 4.515075 42 H 3.388359 7.822356 4.617685 6.935595 6.025901 43 H 2.133850 7.911394 3.967271 6.558013 4.529555 44 H 2.788525 5.163078 2.713092 3.618786 2.592109 45 H 4.095021 4.590951 3.806560 2.511061 3.091577 46 H 4.293507 7.293234 6.157293 2.655536 3.062373 47 H 4.447099 8.529564 6.765447 3.931334 2.517696 48 H 3.119440 7.773451 5.643885 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877228 10.190184 7.484672 5.566164 42 H 11.068923 12.228635 13.944421 11.701681 9.589294 43 H 9.644343 11.083477 13.086468 11.598461 9.273425 44 H 5.964876 7.004260 8.971409 8.267035 6.075226 45 H 4.825008 5.460606 7.270251 6.604269 4.538332 46 H 5.807135 6.867418 8.445325 6.357587 4.010976 47 H 5.388793 6.974132 8.871869 7.525329 5.128710 48 H 6.710648 8.108238 9.922746 8.076006 5.683257 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947206 4.492618 0.000000 45 H 4.550989 7.164390 6.059834 1.779224 0.000000 46 H 3.530335 6.492392 6.135797 4.755699 4.369867 47 H 4.901908 6.921626 6.028561 4.926377 4.844847 48 H 3.519747 5.195809 4.634679 4.446657 4.748145 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923839728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000002 0.000014 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2281 2084. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3060. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000039 -0.000004306 -0.000002092 2 9 -0.000001202 -0.000001798 -0.000000534 3 9 0.000001970 0.000004332 0.000001516 4 8 0.000000750 0.000001253 0.000000374 5 7 -0.000002922 0.000000926 0.000001492 6 7 -0.000002983 0.000002030 0.000001894 7 7 -0.000003858 0.000003051 0.000002933 8 7 0.000000827 -0.000001265 -0.000000957 9 7 0.000001197 0.000001558 0.000000375 10 6 -0.000003712 0.000003345 0.000002620 11 6 -0.000003509 0.000001834 0.000002031 12 6 -0.000001905 -0.000000368 0.000000430 13 6 -0.000000074 0.000000048 0.000000025 14 6 0.000000915 -0.000001524 -0.000001024 15 6 0.000002807 -0.000001144 -0.000001424 16 6 0.000000560 -0.000002226 -0.000001294 17 6 -0.000000124 -0.000003866 -0.000001886 18 6 0.000000411 -0.000002243 -0.000001258 19 6 0.000001024 0.000000884 0.000000058 20 6 0.000000566 -0.000001444 -0.000000831 21 6 -0.000000190 -0.000002238 -0.000000982 22 6 0.000000022 -0.000001489 -0.000000747 23 6 0.000000937 0.000000088 -0.000000184 24 6 0.000001648 0.000000904 -0.000000002 25 6 0.000001534 0.000000118 -0.000000445 26 6 0.000000254 0.000000687 0.000000227 27 6 0.000001027 0.000002230 0.000000788 28 6 0.000001153 0.000002814 0.000001027 29 6 0.000000585 0.000001867 0.000000731 30 6 -0.000000194 0.000000274 0.000000213 31 6 -0.000000340 -0.000000290 -0.000000057 32 1 -0.000004092 0.000004163 0.000003299 33 1 -0.000003519 0.000001335 0.000001651 34 1 0.000000683 0.000000846 0.000000205 35 1 0.000000328 -0.000002465 -0.000001309 36 1 -0.000000247 -0.000004852 -0.000002311 37 1 -0.000000891 -0.000003447 -0.000001427 38 1 -0.000000589 -0.000002094 -0.000000852 39 1 0.000002329 0.000002149 0.000000319 40 1 0.000002037 0.000000773 -0.000000288 41 1 0.000001507 0.000003012 0.000001023 42 1 0.000000736 0.000002359 0.000000937 43 1 -0.000000717 -0.000000510 -0.000000026 44 1 -0.000002623 -0.000001260 0.000000168 45 1 -0.000002195 -0.000000847 0.000000303 46 1 0.000003438 -0.000000204 -0.000001163 47 1 0.000003500 -0.000002234 -0.000002200 48 1 0.000003099 -0.000000765 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004852 RMS 0.000001838 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 0.000000038 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= -5.73D-11 DEPred=-1.10D-10 R= 5.19D-01 Trust test= 5.19D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00284 0.00354 0.00429 0.00713 Eigenvalues --- 0.01003 0.01102 0.01287 0.01416 0.01645 Eigenvalues --- 0.01728 0.01829 0.01945 0.02100 0.02111 Eigenvalues --- 0.02153 0.02161 0.02192 0.02202 0.02204 Eigenvalues --- 0.02209 0.02223 0.02229 0.02234 0.02240 Eigenvalues --- 0.02258 0.02268 0.02278 0.02297 0.02468 Eigenvalues --- 0.02491 0.02848 0.03170 0.03646 0.04549 Eigenvalues --- 0.04994 0.05199 0.05463 0.05573 0.05678 Eigenvalues --- 0.05853 0.05990 0.06440 0.06656 0.07084 Eigenvalues --- 0.08117 0.08288 0.08967 0.09808 0.12826 Eigenvalues --- 0.15296 0.15596 0.15939 0.15988 0.15992 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16039 0.16061 0.16175 0.16943 0.17590 Eigenvalues --- 0.18969 0.20590 0.21961 0.22083 0.22255 Eigenvalues --- 0.22806 0.23021 0.23501 0.23847 0.24374 Eigenvalues --- 0.24676 0.24894 0.24941 0.24990 0.25018 Eigenvalues --- 0.25244 0.25831 0.26309 0.27273 0.28241 Eigenvalues --- 0.29245 0.29436 0.30338 0.31441 0.32348 Eigenvalues --- 0.33364 0.33623 0.34392 0.34546 0.34647 Eigenvalues --- 0.34762 0.34895 0.35043 0.35404 0.35491 Eigenvalues --- 0.35540 0.35556 0.35571 0.35619 0.35736 Eigenvalues --- 0.35802 0.36012 0.36336 0.36496 0.37517 Eigenvalues --- 0.38540 0.39675 0.40567 0.42552 0.42867 Eigenvalues --- 0.43412 0.43874 0.45814 0.46197 0.46680 Eigenvalues --- 0.47001 0.47246 0.47569 0.47804 0.48052 Eigenvalues --- 0.48176 0.49249 0.50469 0.51283 0.52979 Eigenvalues --- 0.53506 0.54420 0.54893 0.57445 0.60256 Eigenvalues --- 0.64749 0.68602 1.29957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.81841432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83678 0.16322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 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D97 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D101 -3.10787 0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 -0.00000 0.00000 -0.00000 -0.02307 D106 3.10557 -0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 0.00000 -0.00000 0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 -0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 -0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D118 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D119 -3.14030 -0.00000 -0.00000 0.00000 0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 -0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.771812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963169 7.935167 6.652508 2 9 0 -2.032122 10.792583 2.892833 3 9 0 2.331525 9.568299 -0.072466 4 8 0 1.107680 8.410887 4.417651 5 7 0 1.139603 11.153859 5.063909 6 7 0 2.169592 10.877915 5.888378 7 7 0 2.736005 12.511834 4.433115 8 7 0 -0.479091 7.355693 6.488461 9 7 0 3.707061 4.240179 12.055733 10 6 0 3.099840 11.716715 5.474180 11 6 0 1.497572 12.123456 4.200600 12 6 0 -0.086618 10.387389 5.130825 13 6 0 -0.046799 9.169963 4.171860 14 6 0 -1.327764 8.298850 4.358226 15 6 0 -1.293965 7.069440 3.440515 16 6 0 -1.458097 7.853053 5.791284 17 6 0 -2.195133 7.250795 8.028178 18 6 0 -0.874520 7.014104 7.766939 19 6 0 2.935997 4.712656 11.333154 20 6 0 0.108775 6.431316 8.698232 21 6 0 -0.140787 6.387414 10.075635 22 6 0 0.780808 5.822354 10.942780 23 6 0 1.975724 5.298455 10.436276 24 6 0 2.241164 5.346143 9.063893 25 6 0 1.310411 5.910266 8.204081 26 6 0 0.049442 9.668487 2.734892 27 6 0 1.164449 9.370393 1.952909 28 6 0 1.249237 9.868019 0.661421 29 6 0 0.262427 10.663479 0.101313 30 6 0 -0.854617 10.967659 0.872856 31 6 0 -0.938852 10.468371 2.161510 32 1 0 4.072613 11.761353 5.942250 33 1 0 0.829915 12.506529 3.440781 34 1 0 1.008733 8.009118 5.298371 35 1 0 -2.196734 8.914576 4.111031 36 1 0 -2.751932 7.043142 8.929627 37 1 0 -1.053439 6.814225 10.477922 38 1 0 0.587599 5.791342 12.009051 39 1 0 3.170281 4.940218 8.680033 40 1 0 1.505449 5.945629 7.138539 41 1 0 1.961425 8.760572 2.358344 42 1 0 0.373061 11.032137 -0.911279 43 1 0 -1.659544 11.585401 0.492330 44 1 0 -0.930268 11.037355 4.891354 45 1 0 -0.179717 10.045055 6.163224 46 1 0 -0.401044 6.477166 3.649875 47 1 0 -2.177323 6.448400 3.604673 48 1 0 -1.274211 7.375599 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813193 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668267 4.225625 4.795681 0.000000 5 N 5.451272 3.860561 5.506090 2.818255 0.000000 6 N 5.965643 5.160909 6.105161 3.062176 1.347877 7 N 7.638860 5.297484 5.397061 4.412420 2.188721 8 N 2.556041 5.210821 7.472681 2.814166 4.367560 9 N 9.345574 12.642427 13.318190 9.082505 10.162501 10 C 7.242143 5.818454 5.997606 4.001681 2.080302 11 C 6.591800 3.992521 5.048109 3.739290 1.346685 12 C 4.074734 2.992954 5.795909 2.416924 1.447609 13 C 4.022879 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884976 2.438744 3.838875 15 C 3.721912 3.834921 5.632896 2.919277 5.023956 16 C 1.735999 4.167896 7.189359 2.963319 4.262915 17 C 1.717763 6.240400 9.564617 5.028945 5.928006 18 C 2.540231 6.274859 8.846407 4.134955 5.338599 19 C 8.191043 11.527651 12.410916 8.052567 9.166218 20 C 3.985398 7.570122 9.576348 4.820777 6.047589 21 C 4.698849 8.635700 10.918532 6.137255 7.033904 22 C 6.073530 9.870025 11.737652 7.027421 7.944482 23 C 6.757353 10.156368 11.348649 6.831148 7.990443 24 C 6.293084 9.273977 10.065179 5.680229 7.137427 25 C 4.977057 7.951031 9.106323 4.542164 6.114337 26 C 5.237170 2.370959 3.619282 2.352255 2.969697 27 C 6.417425 3.622727 2.345928 2.645530 3.586041 28 C 7.574524 4.074474 1.341555 4.031443 4.587734 29 C 7.795275 3.615827 2.347506 4.941598 5.063325 30 C 6.859037 2.344670 3.606016 4.790957 4.645052 31 C 5.539319 1.354691 4.061545 3.675827 3.635078 32 H 8.040299 6.892405 6.634582 4.726611 3.121391 33 H 6.752779 3.380698 4.819848 4.219681 2.135455 34 H 4.197042 4.772954 5.746888 0.973076 3.156183 35 H 2.829448 2.244552 6.199527 3.356616 4.129589 36 H 2.454710 7.142781 10.642164 6.093050 6.854620 37 H 4.420110 8.620831 11.417251 6.629227 7.276908 38 H 6.774695 10.722909 12.777706 8.047476 8.791832 39 H 7.120378 9.736881 9.936241 5.870925 7.470564 40 H 4.915591 7.350741 8.112013 3.693095 5.618149 41 H 6.585801 4.512556 2.588095 2.256525 3.704496 42 H 8.827940 4.507056 2.584959 5.983988 6.025386 43 H 7.278149 2.555346 4.507364 5.757015 5.377805 44 H 4.105840 2.295231 6.118573 3.357970 2.080316 45 H 3.526844 3.832187 6.739248 2.715680 2.044149 46 H 4.207857 4.675077 5.556786 2.570021 5.122942 47 H 3.480996 4.404511 6.601881 3.911973 5.939083 48 H 4.616960 3.535659 4.887087 3.293611 5.219198 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447659 6.414599 0.000000 9 N 9.190192 11.290153 7.630519 0.000000 10 C 1.319282 1.359561 5.732017 9.979186 0.000000 11 C 2.202629 1.318566 5.645623 11.345969 2.086793 12 C 2.430018 3.601010 3.344905 10.006725 3.469656 13 C 3.282670 4.356645 2.974069 10.027446 4.252448 14 C 4.606999 5.853979 2.479454 10.053551 5.703580 15 C 5.700241 6.844383 3.167955 10.355528 6.711071 16 C 4.724336 6.413998 1.300721 8.886790 5.983580 17 C 6.065110 8.057241 2.307928 7.753768 7.382688 18 C 5.265420 7.373962 1.381142 6.861435 6.570147 19 C 8.260955 10.415264 6.489955 1.157538 9.132976 20 C 5.649291 7.878215 2.466404 5.387166 6.875785 21 C 6.560151 8.810363 3.730929 4.830873 7.750903 22 C 7.282471 9.536649 4.876415 3.507834 8.368212 23 C 7.200787 9.415350 5.083659 2.596174 8.190244 24 C 6.378833 8.546116 4.250991 3.510431 7.362577 25 C 5.547811 7.735193 2.869657 4.834082 6.661025 26 C 3.987760 4.264529 4.440456 11.389592 4.582997 27 C 4.332535 4.299985 5.227951 11.612538 4.652990 28 C 5.402594 4.840032 6.576724 12.943873 5.477687 29 C 6.096998 5.319729 7.230972 14.001159 6.166678 30 C 5.857419 5.287012 6.687476 13.824784 6.113182 31 C 4.870288 4.779175 5.350014 12.580562 5.370585 32 H 2.098774 2.151100 6.358160 9.699298 1.080449 33 H 3.230766 2.148938 6.126415 12.281202 3.148186 34 H 3.150508 4.899652 2.014175 8.194378 4.260271 35 H 5.106708 6.113585 3.321534 10.946373 6.145230 36 H 6.940899 8.957828 3.350043 7.703748 8.247765 37 H 6.925707 9.130298 4.066800 5.637159 8.143805 38 H 8.114097 10.352560 5.836261 3.484154 9.172020 39 H 6.637089 8.692196 4.894427 3.489060 7.496890 40 H 5.131417 7.207541 2.519778 5.651058 6.214307 41 H 4.121604 4.356216 4.998767 10.840690 4.443332 42 H 7.034675 6.027898 8.306537 15.012983 6.976966 43 H 6.654334 5.975694 7.432193 14.712751 6.891140 44 H 3.260155 3.978144 4.038433 10.910305 4.128315 45 H 2.507678 4.192817 2.725449 9.139218 3.744960 46 H 5.566476 6.846296 2.972452 9.619724 6.560270 47 H 6.612986 7.848079 3.467478 10.531981 7.687564 48 H 6.029062 6.828490 4.172811 11.314978 6.890319 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333021 1.550266 0.000000 14 C 4.757623 2.549382 1.560270 0.000000 15 C 5.823528 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956353 2.519632 1.506445 2.483365 17 C 7.213129 4.762217 4.813494 3.913986 4.678850 18 C 6.667164 4.353038 4.272873 3.670876 4.347061 19 C 10.385679 8.933515 8.946998 8.926929 9.259630 20 C 7.386333 5.330581 5.292677 4.938318 5.478912 21 C 8.372720 6.360337 6.527325 6.144206 6.769033 22 C 9.256058 7.441155 7.598471 7.344076 7.883139 23 C 9.257047 7.635334 7.636889 7.540431 7.922621 24 C 8.374754 6.804539 6.617276 6.602955 6.862162 25 C 7.393687 5.607247 5.359705 5.239838 5.551398 26 C 3.205036 2.505160 1.524030 2.531367 3.009600 27 C 3.569656 3.563509 2.535950 3.625587 3.681189 28 C 4.204100 4.693594 3.806596 4.771750 4.692898 29 C 4.523413 5.049162 4.346903 5.122644 5.146818 30 C 4.235864 4.365413 3.842878 4.415226 4.688498 31 C 3.582368 3.090258 2.554043 3.111854 3.648930 32 H 3.129744 4.454817 5.178720 6.607733 7.554660 33 H 1.081590 2.861300 3.526440 4.816830 5.837191 34 H 4.286238 2.623745 1.931511 2.535160 3.104358 35 H 4.894163 2.767986 2.165905 1.093312 2.160812 36 H 8.138278 5.720034 5.871751 4.950026 5.679499 37 H 8.608156 6.503360 6.806559 6.303177 7.046140 38 H 10.094336 8.299893 8.557985 8.275949 8.865305 39 H 8.629147 7.271584 6.968785 7.084548 7.205250 40 H 6.840840 5.127848 4.648331 4.614638 4.772321 41 H 3.862390 3.811517 2.736678 3.877046 3.824734 42 H 5.346663 6.093769 5.429759 6.175059 6.117194 43 H 4.899812 5.042318 4.687669 5.084944 5.405493 44 H 2.747938 1.091580 2.187543 2.818091 4.240467 45 H 3.314353 1.091654 2.179216 2.761387 4.184373 46 H 5.982360 4.193080 2.765703 2.163124 1.091755 47 H 6.787211 4.713366 3.502533 2.171119 1.092226 48 H 5.787521 4.240469 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721930 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438636 2.790997 24 C 5.538871 4.937726 3.764527 2.456348 2.420411 25 C 4.154594 3.757234 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763763 10.335501 6.785590 27 C 4.890112 7.258676 6.596396 10.621765 7.433170 28 C 6.140459 8.542988 7.946293 11.971166 8.814869 29 C 6.575292 8.973360 8.565770 12.989015 9.583414 30 C 5.852854 8.173780 7.947288 12.763685 9.096321 31 C 4.503861 6.807997 6.584599 11.500512 7.753972 32 H 6.773947 7.998804 7.095068 8.946389 7.191436 33 H 5.693391 7.603805 7.196352 11.290243 8.066539 34 H 2.520430 4.276874 3.260448 7.141401 3.854665 35 H 2.120298 4.255844 4.327322 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817415 2.737756 2.724223 4.589512 2.159782 38 H 6.862664 5.071583 4.650640 2.671212 3.405930 39 H 6.184768 5.878039 4.636286 2.673148 3.405366 40 H 3.773058 4.023583 2.683426 4.600161 2.149240 41 H 4.929685 7.190509 6.351822 9.893565 7.003709 42 H 7.640947 10.040321 9.644300 14.015371 10.657397 43 H 6.484591 8.710033 8.627455 13.633675 9.850299 44 H 3.350859 5.077162 4.945569 9.820723 6.065272 45 H 2.564658 3.917632 3.498760 8.054212 4.423642 46 H 2.756094 4.794454 4.178840 8.560497 5.074242 47 H 2.696590 4.495725 4.397929 9.428057 5.583089 48 H 3.437421 5.712131 5.401737 10.235166 6.524643 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042894 9.093792 9.061957 7.971358 6.754724 27 C 8.751028 9.672308 9.444912 8.241359 7.146393 28 C 10.132829 11.058624 10.814643 9.593373 8.518173 29 C 10.859761 11.884553 11.769891 10.607416 9.452309 30 C 10.304337 11.425942 11.472128 10.405690 9.165775 31 C 8.940051 10.082331 10.183052 9.164748 7.896086 32 H 7.982283 8.432852 8.146304 7.365717 6.854259 33 H 9.077837 10.047914 10.109706 9.213150 8.150496 34 H 5.174319 6.057494 5.889044 4.773832 3.597129 35 H 6.796321 8.068481 8.396098 7.547151 6.170818 36 H 2.925986 4.245393 5.259720 5.275304 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343127 9.149837 8.788598 7.530004 6.536108 42 H 11.939421 12.954798 12.814470 11.632901 10.497713 43 H 11.007518 12.181130 12.313527 11.296705 10.024914 44 H 7.008709 8.169685 8.492698 7.736792 6.502449 45 H 5.356008 6.449648 6.740558 6.029454 4.845829 46 H 6.431655 7.417008 7.286537 6.129605 4.898086 47 H 6.784140 7.936641 8.077188 7.109224 5.797277 48 H 7.829244 8.930223 8.921016 7.809524 6.527326 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554560 5.485340 6.280391 7.059701 7.113811 33 H 3.026863 3.487267 3.855179 3.856283 3.435114 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739972 4.020300 4.968257 5.018363 4.062291 36 H 7.287996 8.332391 9.610022 10.006614 9.160415 37 H 8.325724 9.172179 10.535258 11.145504 10.466511 38 H 10.066375 10.689638 12.075835 12.870030 12.364833 39 H 8.212239 8.300844 9.605820 10.714745 10.652787 40 H 5.947415 6.223829 7.576533 8.563046 8.369557 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975055 4.899992 4.950434 4.019815 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350323 3.701516 4.811670 5.527902 5.299254 47 H 4.010481 4.736433 5.665495 5.999399 5.443903 48 H 2.669618 3.181069 3.946566 4.291778 3.922654 31 32 33 34 35 31 C 0.000000 32 H 6.409414 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436317 4.886841 4.869222 0.000000 35 H 2.792343 7.124761 4.744678 3.536191 0.000000 36 H 7.799158 8.818183 8.532623 5.316177 5.198979 37 H 9.084527 8.445284 9.245037 5.701585 6.801169 38 H 11.008121 9.197415 10.888880 7.080192 8.937887 39 H 9.483491 7.405237 9.496111 5.052333 8.091733 40 H 7.155461 6.468701 7.561427 2.809081 5.629086 41 H 3.371487 5.128955 4.060071 3.180576 4.515076 42 H 3.388359 7.822359 4.617680 6.935595 6.025903 43 H 2.133850 7.911398 3.967272 6.558013 4.529556 44 H 2.788525 5.163078 2.713094 3.618785 2.592110 45 H 4.095021 4.590950 3.806561 2.511060 3.091575 46 H 4.293505 7.293231 6.157288 2.655539 3.062373 47 H 4.447099 8.529562 6.765446 3.931336 2.517696 48 H 3.119438 7.773452 5.643882 3.749571 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309653 0.000000 38 H 4.711934 2.466506 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747402 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877231 10.190186 7.484664 5.566156 42 H 11.068925 12.228638 13.944422 11.701674 9.589288 43 H 9.644347 11.083481 13.086468 11.598455 9.273420 44 H 5.964884 7.004266 8.971409 8.267022 6.075214 45 H 4.825014 5.460611 7.270251 6.604254 4.538317 46 H 5.807132 6.867420 8.445330 6.357599 4.010988 47 H 5.388787 6.974130 8.871871 7.525341 5.128722 48 H 6.710645 8.108239 9.922749 8.076016 5.683266 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947205 4.492618 0.000000 45 H 4.550988 7.164390 6.059834 1.779224 0.000000 46 H 3.530334 6.492390 6.135795 4.755699 4.369867 47 H 4.901908 6.921627 6.028562 4.926378 4.844846 48 H 3.519749 5.195810 4.634678 4.446657 4.748145 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925831390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000007 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000065 -0.000004220 -0.000002099 2 9 -0.000001159 -0.000001837 -0.000000537 3 9 0.000001998 0.000004329 0.000001494 4 8 0.000000734 0.000001213 0.000000382 5 7 -0.000002840 0.000001165 0.000001379 6 7 -0.000002901 0.000001855 0.000001826 7 7 -0.000004041 0.000003097 0.000002850 8 7 0.000000743 -0.000001397 -0.000000864 9 7 0.000001167 0.000001518 0.000000351 10 6 -0.000003731 0.000003324 0.000002813 11 6 -0.000003588 0.000001797 0.000001991 12 6 -0.000001963 -0.000000424 0.000000431 13 6 -0.000000064 0.000000083 0.000000046 14 6 0.000000953 -0.000001563 -0.000001038 15 6 0.000002859 -0.000001132 -0.000001438 16 6 0.000000521 -0.000002201 -0.000001258 17 6 0.000000008 -0.000003874 -0.000001905 18 6 0.000000447 -0.000002226 -0.000001252 19 6 0.000001236 0.000000813 0.000000259 20 6 0.000000582 -0.000001441 -0.000000848 21 6 -0.000000165 -0.000002188 -0.000001127 22 6 -0.000000064 -0.000001424 -0.000000704 23 6 0.000000816 0.000000139 -0.000000259 24 6 0.000001610 0.000000904 -0.000000191 25 6 0.000001427 0.000000131 -0.000000400 26 6 0.000000219 0.000000675 0.000000246 27 6 0.000001082 0.000002228 0.000000762 28 6 0.000001111 0.000002820 0.000001077 29 6 0.000000607 0.000001864 0.000000695 30 6 -0.000000197 0.000000268 0.000000217 31 6 -0.000000384 -0.000000265 -0.000000010 32 1 -0.000004029 0.000004175 0.000003333 33 1 -0.000003466 0.000001319 0.000001732 34 1 0.000000689 0.000000857 0.000000188 35 1 0.000000313 -0.000002457 -0.000001323 36 1 -0.000000253 -0.000004852 -0.000002300 37 1 -0.000000872 -0.000003413 -0.000001413 38 1 -0.000000556 -0.000002074 -0.000000817 39 1 0.000002336 0.000002090 0.000000329 40 1 0.000002025 0.000000738 -0.000000258 41 1 0.000001496 0.000003032 0.000001017 42 1 0.000000730 0.000002353 0.000000939 43 1 -0.000000723 -0.000000522 -0.000000031 44 1 -0.000002595 -0.000001256 0.000000157 45 1 -0.000002182 -0.000000811 0.000000281 46 1 0.000003420 -0.000000196 -0.000001171 47 1 0.000003472 -0.000002248 -0.000002198 48 1 0.000003107 -0.000000765 -0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004852 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000050 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 1.46D-11 DEPred=-3.77D-12 R=-3.86D+00 Trust test=-3.86D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00284 0.00354 0.00429 0.00713 Eigenvalues --- 0.01003 0.01102 0.01287 0.01416 0.01645 Eigenvalues --- 0.01728 0.01829 0.01945 0.02100 0.02111 Eigenvalues --- 0.02153 0.02161 0.02192 0.02202 0.02204 Eigenvalues --- 0.02209 0.02223 0.02229 0.02234 0.02240 Eigenvalues --- 0.02258 0.02268 0.02278 0.02297 0.02468 Eigenvalues --- 0.02491 0.02848 0.03170 0.03646 0.04549 Eigenvalues --- 0.04994 0.05199 0.05463 0.05573 0.05678 Eigenvalues --- 0.05853 0.05990 0.06440 0.06656 0.07084 Eigenvalues --- 0.08117 0.08288 0.08967 0.09808 0.12826 Eigenvalues --- 0.15296 0.15596 0.15939 0.15988 0.15992 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16039 0.16061 0.16175 0.16943 0.17590 Eigenvalues --- 0.18969 0.20590 0.21961 0.22083 0.22255 Eigenvalues --- 0.22806 0.23021 0.23501 0.23847 0.24374 Eigenvalues --- 0.24676 0.24894 0.24941 0.24990 0.25018 Eigenvalues --- 0.25244 0.25831 0.26309 0.27273 0.28241 Eigenvalues --- 0.29245 0.29436 0.30338 0.31441 0.32348 Eigenvalues --- 0.33364 0.33623 0.34392 0.34546 0.34647 Eigenvalues --- 0.34762 0.34895 0.35043 0.35404 0.35491 Eigenvalues --- 0.35540 0.35556 0.35571 0.35619 0.35736 Eigenvalues --- 0.35802 0.36012 0.36336 0.36496 0.37517 Eigenvalues --- 0.38540 0.39675 0.40567 0.42552 0.42867 Eigenvalues --- 0.43412 0.43874 0.45814 0.46197 0.46680 Eigenvalues --- 0.47001 0.47246 0.47569 0.47804 0.48052 Eigenvalues --- 0.48176 0.49249 0.50469 0.51283 0.52979 Eigenvalues --- 0.53506 0.54420 0.54893 0.57445 0.60256 Eigenvalues --- 0.64749 0.68602 1.29957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.19108236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21070233D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10671 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92696 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91871 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93101 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89790 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11144 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 -0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 -0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 -0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 0.00000 0.00000 0.00001 0.00001 3.12153 D3 0.00741 -0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 0.00000 0.00000 -3.11017 D5 1.18403 -0.00000 0.00000 0.00001 0.00001 1.18404 D6 -0.93945 0.00000 0.00000 0.00001 0.00001 -0.93945 D7 -3.03588 -0.00000 0.00000 0.00001 0.00001 -3.03587 D8 0.00764 0.00000 0.00000 0.00001 0.00001 0.00765 D9 3.08047 0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D11 3.13805 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.908393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963141 7.935232 6.652530 2 9 0 -2.032124 10.792556 2.892821 3 9 0 2.331555 9.568320 -0.072452 4 8 0 1.107697 8.410900 4.417662 5 7 0 1.139574 11.153893 5.063899 6 7 0 2.169591 10.877955 5.888336 7 7 0 2.735928 12.511920 4.433095 8 7 0 -0.479085 7.355674 6.488462 9 7 0 3.707023 4.240079 12.055720 10 6 0 3.099806 11.716791 5.474138 11 6 0 1.497498 12.123517 4.200603 12 6 0 -0.086627 10.387393 5.130824 13 6 0 -0.046788 9.169965 4.171864 14 6 0 -1.327743 8.298838 4.358227 15 6 0 -1.293919 7.069419 3.440530 16 6 0 -1.458083 7.853055 5.791289 17 6 0 -2.195113 7.250854 8.028200 18 6 0 -0.874510 7.014115 7.766949 19 6 0 2.935968 4.712576 11.333145 20 6 0 0.108776 6.431306 8.698238 21 6 0 -0.140754 6.387467 10.075648 22 6 0 0.780832 5.822385 10.942788 23 6 0 1.975704 5.298400 10.436272 24 6 0 2.241112 5.346027 9.063880 25 6 0 1.310370 5.910172 8.204072 26 6 0 0.049455 9.668486 2.734894 27 6 0 1.164470 9.370404 1.952918 28 6 0 1.249257 9.868027 0.661429 29 6 0 0.262440 10.663471 0.101312 30 6 0 -0.854612 10.967639 0.872848 31 6 0 -0.938847 10.468354 2.161503 32 1 0 4.072589 11.761445 5.942186 33 1 0 0.829815 12.506592 3.440807 34 1 0 1.008746 8.009125 5.298378 35 1 0 -2.196718 8.914550 4.111016 36 1 0 -2.751907 7.043228 8.929659 37 1 0 -1.053371 6.814346 10.477942 38 1 0 0.587649 5.791421 12.009066 39 1 0 3.170196 4.940036 8.680012 40 1 0 1.505381 5.945490 7.138524 41 1 0 1.961453 8.760596 2.358360 42 1 0 0.373074 11.032127 -0.911281 43 1 0 -1.659546 11.585368 0.492316 44 1 0 -0.930291 11.037340 4.891350 45 1 0 -0.179719 10.045065 6.163226 46 1 0 -0.400996 6.477156 3.649910 47 1 0 -2.177273 6.448373 3.604681 48 1 0 -1.274150 7.375566 2.392164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813160 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668257 4.225625 4.795682 0.000000 5 N 5.451220 3.860546 5.506084 2.818270 0.000000 6 N 5.965614 5.160893 6.105110 3.062166 1.347878 7 N 7.638806 5.297450 5.397060 4.412452 2.188720 8 N 2.556040 5.210828 7.472689 2.814177 4.367597 9 N 9.345572 12.642448 13.318206 9.082520 10.162587 10 C 7.242108 5.818429 5.997566 4.001694 2.080303 11 C 6.591736 3.992491 5.048137 3.739329 1.346685 12 C 4.074680 2.992954 5.795909 2.416926 1.447609 13 C 4.022858 2.865365 4.881539 1.403364 2.477731 14 C 2.840873 2.976945 5.884978 2.438742 3.838876 15 C 3.721946 3.834930 5.632904 2.919267 5.023957 16 C 1.735998 4.167890 7.189363 2.963321 4.262916 17 C 1.717763 6.240380 9.564619 5.028941 5.927979 18 C 2.540229 6.274856 8.846413 4.134958 5.338611 19 C 8.191041 11.527670 12.410931 8.052582 9.166299 20 C 3.985397 7.570127 9.576356 4.820785 6.047627 21 C 4.698849 8.635688 10.918520 6.137240 7.033896 22 C 6.073530 9.870020 11.737644 7.027412 7.944496 23 C 6.757350 10.156382 11.348662 6.831161 7.990513 24 C 6.293079 9.274007 10.065212 5.680266 7.137544 25 C 4.977052 7.951059 9.106356 4.542204 6.114447 26 C 5.237154 2.370959 3.619282 2.352256 2.969690 27 C 6.417418 3.622727 2.345928 2.645531 3.586036 28 C 7.574516 4.074473 1.341556 4.031444 4.587725 29 C 7.795262 3.615827 2.347506 4.941600 5.063313 30 C 6.859016 2.344670 3.606015 4.790957 4.645037 31 C 5.539296 1.354691 4.061545 3.675828 3.635065 32 H 8.040273 6.892380 6.634521 4.726617 3.121392 33 H 6.752704 3.380666 4.819922 4.219734 2.135456 34 H 4.197032 4.772954 5.746889 0.973076 3.156210 35 H 2.829446 2.244549 6.199522 3.356614 4.129587 36 H 2.454712 7.142757 10.642165 6.093045 6.854582 37 H 4.420112 8.620800 11.417220 6.629193 7.276850 38 H 6.774697 10.722896 12.777686 8.047456 8.791819 39 H 7.120373 9.736925 9.936294 5.870982 7.470724 40 H 4.915583 7.350782 8.112068 3.693169 5.618305 41 H 6.585799 4.512557 2.588095 2.256527 3.704496 42 H 8.827929 4.507057 2.584959 5.983989 6.025373 43 H 7.278124 2.555345 4.507364 5.757015 5.377788 44 H 4.105765 2.295229 6.118577 3.357970 2.080313 45 H 3.526791 3.832193 6.739247 2.715681 2.044151 46 H 4.207886 4.675088 5.556807 2.570013 5.122947 47 H 3.481052 4.404514 6.601886 3.911967 5.939084 48 H 4.616994 3.535676 4.887086 3.293593 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447708 6.414648 0.000000 9 N 9.190305 11.290296 7.630517 0.000000 10 C 1.319282 1.359561 5.732073 9.979337 0.000000 11 C 2.202630 1.318567 5.645663 11.346077 2.086794 12 C 2.430020 3.601008 3.344925 10.006769 3.469657 13 C 3.282658 4.356652 2.974081 10.027465 4.252446 14 C 4.606998 5.853981 2.479451 10.053546 5.703583 15 C 5.700229 6.844390 3.167930 10.355486 6.711069 16 C 4.724348 6.414004 1.300721 8.886789 5.983594 17 C 6.065107 8.057218 2.307928 7.753766 7.382682 18 C 5.265453 7.373988 1.381142 6.861434 6.570185 19 C 8.261063 10.415395 6.489954 1.157538 9.133117 20 C 5.649353 7.878276 2.466403 5.387165 6.875859 21 C 6.560165 8.810370 3.730925 4.830874 7.750924 22 C 7.282508 9.536686 4.876411 3.507835 8.368262 23 C 7.200885 9.415463 5.083657 2.596174 8.190368 24 C 6.378983 8.546287 4.250992 3.510431 7.362761 25 C 5.547951 7.735344 2.869659 4.834082 6.661190 26 C 3.987730 4.264521 4.440465 11.389610 4.582975 27 C 4.332493 4.299986 5.227960 11.612554 4.652962 28 C 5.402548 4.840023 6.576732 12.943890 5.477648 29 C 6.096956 5.319704 7.230979 14.001178 6.166635 30 C 5.857386 5.286978 6.687483 13.824804 6.113143 31 C 4.870261 4.779149 5.350021 12.580582 5.370555 32 H 2.098775 2.151100 6.358221 9.699478 1.080449 33 H 3.230767 2.148937 6.126449 12.281298 3.148187 34 H 3.150523 4.899697 2.014185 8.194393 4.260306 35 H 5.106710 6.113575 3.321537 10.946377 6.145228 36 H 6.940888 8.957791 3.350043 7.703744 8.247749 37 H 6.925669 9.130242 4.066792 5.637161 8.143765 38 H 8.114106 10.352562 5.836256 3.484155 9.172036 39 H 6.637284 8.692428 4.894430 3.489059 7.497132 40 H 5.131604 7.207746 2.519783 5.651059 6.214523 41 H 4.121561 4.356233 4.998778 10.840705 4.443311 42 H 7.034631 6.027870 8.306544 15.013002 6.976919 43 H 6.654303 5.975653 7.432198 14.712771 6.891099 44 H 3.260162 3.978134 4.038443 10.910345 4.128314 45 H 2.507694 4.192818 2.725477 9.139262 3.744969 46 H 5.566462 6.846316 2.972417 9.619666 6.560274 47 H 6.612981 7.848084 3.467453 10.531931 7.687566 48 H 6.029038 6.828489 4.172790 11.314931 6.890304 11 12 13 14 15 11 C 0.000000 12 C 2.527625 0.000000 13 C 3.333034 1.550265 0.000000 14 C 4.757626 2.549380 1.560269 0.000000 15 C 5.823541 3.914537 2.549996 1.534530 0.000000 16 C 5.431628 2.956345 2.519631 1.506445 2.483365 17 C 7.213094 4.762182 4.813483 3.913988 4.678866 18 C 6.667175 4.353035 4.272873 3.670874 4.347052 19 C 10.385778 8.933555 8.947015 8.926925 9.259591 20 C 7.386375 5.330595 5.292684 4.938315 5.478889 21 C 8.372711 6.360316 6.527311 6.144199 6.769021 22 C 9.256075 7.441150 7.598464 7.344069 7.883119 23 C 9.257131 7.635368 7.636903 7.540426 7.922585 24 C 8.374891 6.804606 6.617311 6.602953 6.862112 25 C 7.393810 5.607313 5.359741 5.239837 5.551352 26 C 3.205044 2.505160 1.524031 2.531368 3.009606 27 C 3.569682 3.563509 2.535951 3.625589 3.681195 28 C 4.204118 4.693593 3.806597 4.771751 4.692905 29 C 4.523415 5.049163 4.346904 5.122646 5.146828 30 C 4.235850 4.365414 3.842879 4.415226 4.688507 31 C 3.582355 3.090258 2.554043 3.111854 3.648938 32 H 3.129745 4.454819 5.178714 6.607735 7.554654 33 H 1.081590 2.861298 3.526465 4.816836 5.837216 34 H 4.286281 2.623752 1.931511 2.535153 3.104338 35 H 4.894152 2.767988 2.165904 1.093312 2.160811 36 H 8.138228 5.719992 5.871737 4.950029 5.679521 37 H 8.608090 6.503302 6.806524 6.303167 7.046141 38 H 10.094323 8.299869 8.557967 8.275941 8.865291 39 H 8.629335 7.271680 6.968836 7.084549 7.205190 40 H 6.841014 5.127948 4.648391 4.614639 4.772259 41 H 3.862428 3.811516 2.736679 3.877048 3.824738 42 H 5.346664 6.093770 5.429760 6.175060 6.117204 43 H 4.899788 5.042318 4.687668 5.084943 5.405501 44 H 2.747921 1.091581 2.187539 2.818081 4.240460 45 H 3.314348 1.091654 2.179218 2.761393 4.184374 46 H 5.982385 4.193076 2.765704 2.163123 1.091755 47 H 6.787218 4.713363 3.502532 2.171118 1.092226 48 H 5.787532 4.240468 2.809558 2.172719 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430974 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715829 3.026197 2.502235 3.721931 1.400516 22 C 5.972797 4.403588 3.774432 2.455334 2.420837 23 C 6.316093 5.196787 4.265289 1.438637 2.790997 24 C 5.538871 4.937721 3.764525 2.456348 2.420410 25 C 4.154594 3.757229 2.486658 3.723963 1.399860 26 C 3.861348 6.237157 5.763764 10.335517 6.785597 27 C 4.890115 7.258674 6.596400 10.621780 7.433177 28 C 6.140462 8.542986 7.946296 11.971181 8.814876 29 C 6.575292 8.973354 8.565771 12.989032 9.583421 30 C 5.852851 8.173769 7.947287 12.763703 9.096326 31 C 4.503858 6.807984 6.584597 11.500529 7.753977 32 H 6.773967 7.998811 7.095117 8.946557 7.191524 33 H 5.693386 7.603759 7.196355 11.290330 8.066571 34 H 2.520430 4.276870 3.260451 7.141416 3.854673 35 H 2.120300 4.255846 4.327324 9.806131 5.703017 36 H 3.489867 1.079702 2.208475 6.600045 2.934537 37 H 4.817409 2.737763 2.724222 4.589514 2.159781 38 H 6.862661 5.071587 4.650640 2.671213 3.405930 39 H 6.184769 5.878034 4.636285 2.673147 3.405366 40 H 3.773058 4.023575 2.683423 4.600162 2.149239 41 H 4.929692 7.190511 6.351828 9.893580 7.003718 42 H 7.640947 10.040315 9.644301 14.015388 10.657403 43 H 6.484586 8.710017 8.627451 13.633693 9.850303 44 H 3.350840 5.077113 4.945555 9.820759 6.065278 45 H 2.564656 3.917596 3.498759 8.054253 4.423660 46 H 2.756090 4.794465 4.178821 8.560441 5.074207 47 H 2.696594 4.495756 4.397924 9.428010 5.583067 48 H 3.437422 5.712147 5.401728 10.235123 6.524620 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399585 0.000000 24 C 2.789544 2.426856 1.398632 0.000000 25 C 2.415857 2.790821 2.408247 1.387015 0.000000 26 C 8.042881 9.093785 9.061971 7.971391 6.754757 27 C 8.751015 9.672300 9.444925 8.241392 7.146427 28 C 10.132816 11.058616 10.814656 9.593406 8.518205 29 C 10.859749 11.884546 11.769905 10.607449 9.452339 30 C 10.304324 11.425935 11.472142 10.405721 9.165804 31 C 8.940038 10.082325 10.183066 9.164779 7.896115 32 H 7.982318 8.432919 8.146452 7.365926 6.854442 33 H 9.077820 10.047922 10.109778 9.213273 8.150606 34 H 5.174305 6.057486 5.889057 4.773868 3.597170 35 H 6.796321 8.068482 8.396101 7.547155 6.170823 36 H 2.925993 4.245396 5.259716 5.275296 4.279297 37 H 1.084867 2.136438 3.387496 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874843 39 H 3.873661 3.407017 2.153993 1.084150 2.150962 40 H 3.395850 3.874603 3.393386 2.146544 1.083821 41 H 8.343114 9.149829 8.788611 7.530040 6.536144 42 H 11.939409 12.954792 12.814484 11.632933 10.497743 43 H 11.007504 12.181124 12.313540 11.296735 10.024940 44 H 7.008683 8.169676 8.492726 7.736850 6.502502 45 H 5.355986 6.449643 6.740593 6.029525 4.845901 46 H 6.431631 7.416974 7.286486 6.129539 4.898023 47 H 6.784139 7.936628 8.077147 7.109160 5.797216 48 H 7.829230 8.930201 8.920978 7.809474 6.527281 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391256 0.000000 31 C 1.394743 2.381795 2.720003 2.392812 1.384562 32 H 5.554531 5.485298 6.280336 7.059645 7.113763 33 H 3.026899 3.487332 3.855243 3.856324 3.435125 34 H 3.200808 3.615167 5.001466 5.883198 5.640055 35 H 2.739968 4.020295 4.968251 5.018357 4.062284 36 H 7.287985 8.332387 9.610018 10.006606 9.160400 37 H 8.325692 9.172148 10.535227 11.145473 10.466479 38 H 10.066358 10.689619 12.075815 12.870013 12.364817 39 H 8.212289 8.300896 9.605871 10.714795 10.652834 40 H 5.947469 6.223887 7.576587 8.563095 8.369603 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906256 3.404595 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382158 2.167212 1.083657 44 H 2.735684 3.975058 4.899996 4.950439 4.019818 45 H 3.456558 4.470873 5.687098 6.109396 5.412459 46 H 3.350336 3.701534 4.811690 5.527923 5.299272 47 H 4.010483 4.736437 5.665499 5.999404 5.443906 48 H 2.669621 3.181067 3.946567 4.291787 3.922668 31 32 33 34 35 31 C 0.000000 32 H 6.409379 0.000000 33 H 2.986502 4.162658 0.000000 34 H 4.436318 4.886872 4.869270 0.000000 35 H 2.792337 7.124760 4.744665 3.536188 0.000000 36 H 7.799142 8.818181 8.532560 5.316171 5.198982 37 H 9.084495 8.445256 9.244962 5.701553 6.801166 38 H 11.008106 9.197447 10.888858 7.080174 8.937888 39 H 9.483538 7.405513 9.496284 5.052387 8.091740 40 H 7.155508 6.468935 7.561585 2.809159 5.629091 41 H 3.371488 5.128918 4.060145 3.180577 4.515074 42 H 3.388359 7.822296 4.617718 6.935596 6.025896 43 H 2.133849 7.911350 3.967262 6.558013 4.529548 44 H 2.788526 5.163080 2.713070 3.618788 2.592102 45 H 4.095025 4.590963 3.806552 2.511068 3.091588 46 H 4.293519 7.293230 6.157330 2.655513 3.062373 47 H 4.447102 8.529563 6.765460 3.931321 2.517694 48 H 3.119451 7.773430 5.643912 3.749546 2.484764 36 37 38 39 40 36 H 0.000000 37 H 2.309673 0.000000 38 H 4.711942 2.466508 0.000000 39 H 6.289439 4.958237 4.298490 0.000000 40 H 4.747388 4.295793 4.958644 2.481679 0.000000 41 H 8.267230 8.877200 10.190166 7.484719 5.566220 42 H 11.068917 12.228607 13.944404 11.701724 9.589336 43 H 9.644327 11.083448 13.086452 11.598500 9.273461 44 H 5.964827 7.004202 8.971382 8.267108 6.075297 45 H 4.824970 5.460549 7.270226 6.604351 4.538423 46 H 5.807148 6.867410 8.445303 6.357520 4.010906 47 H 5.388827 6.974154 8.871870 7.525257 5.128634 48 H 6.710667 8.108238 9.922732 8.075955 5.683207 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531344 0.000000 44 H 4.467861 5.947210 4.492621 0.000000 45 H 4.550987 7.164392 6.059838 1.779224 0.000000 46 H 3.530349 6.492412 6.135812 4.755692 4.369862 47 H 4.901913 6.921632 6.028563 4.926368 4.844850 48 H 3.519741 5.195819 4.634694 4.446657 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367031 0.0722901 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0916754867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000016 0.000022 -0.000025 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3101. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2036 998. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000555 -0.000004270 -0.000002099 2 9 -0.000001199 -0.000001837 -0.000000577 3 9 0.000001725 0.000004339 0.000001725 4 8 0.000000675 0.000001792 0.000000416 5 7 -0.000002145 0.000000319 0.000001473 6 7 -0.000003897 0.000002787 0.000002809 7 7 -0.000004615 0.000004315 0.000003143 8 7 0.000000978 -0.000001209 -0.000000987 9 7 0.000001449 0.000001393 0.000000596 10 6 -0.000003647 0.000001917 0.000001671 11 6 -0.000002266 0.000002143 0.000001480 12 6 -0.000002356 0.000000118 0.000000583 13 6 0.000000634 -0.000000435 -0.000000252 14 6 -0.000000112 -0.000001710 -0.000001138 15 6 0.000003023 -0.000001308 -0.000001698 16 6 0.000001055 -0.000001949 -0.000001352 17 6 0.000000228 -0.000003750 -0.000002240 18 6 0.000000424 -0.000002349 -0.000001041 19 6 0.000000735 0.000001107 -0.000000140 20 6 0.000000587 -0.000001441 -0.000001147 21 6 -0.000000194 -0.000002228 -0.000000819 22 6 -0.000000220 -0.000001420 -0.000000477 23 6 0.000001041 0.000000031 -0.000000413 24 6 0.000001960 0.000000763 -0.000000020 25 6 0.000001384 0.000000247 -0.000000389 26 6 0.000000152 0.000000600 0.000000553 27 6 0.000000669 0.000002453 0.000000849 28 6 0.000001872 0.000002707 0.000000674 29 6 0.000000180 0.000001810 0.000001120 30 6 -0.000000325 0.000000411 -0.000000016 31 6 -0.000000223 -0.000000336 0.000000073 32 1 -0.000004135 0.000004160 0.000003290 33 1 -0.000003562 0.000001097 0.000001849 34 1 0.000000823 0.000000675 0.000000368 35 1 0.000000325 -0.000002575 -0.000001162 36 1 -0.000000322 -0.000004811 -0.000002367 37 1 -0.000000852 -0.000003541 -0.000001416 38 1 -0.000000607 -0.000002101 -0.000000877 39 1 0.000002300 0.000002173 0.000000294 40 1 0.000002068 0.000000735 -0.000000206 41 1 0.000001601 0.000002879 0.000001055 42 1 0.000000768 0.000002382 0.000000853 43 1 -0.000000622 -0.000000509 -0.000000058 44 1 -0.000002524 -0.000001340 0.000000441 45 1 -0.000002115 -0.000001102 0.000000067 46 1 0.000003344 -0.000000265 -0.000001129 47 1 0.000003497 -0.000002202 -0.000002172 48 1 0.000002999 -0.000000667 -0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004811 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000740 RMS 0.000000175 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 101 123 126 DE= 1.96D-11 DEPred=-3.91D-11 R=-5.00D-01 Trust test=-5.00D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.76079740D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244068D-03 Quartic linear search produced a step of -0.53672. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 0.00000 -0.00000 0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -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 0.000144 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.650834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963150 7.935214 6.652524 2 9 0 -2.032125 10.792566 2.892825 3 9 0 2.331542 9.568311 -0.072458 4 8 0 1.107691 8.410899 4.417659 5 7 0 1.139585 11.153881 5.063901 6 7 0 2.169588 10.877945 5.888357 7 7 0 2.735961 12.511885 4.433101 8 7 0 -0.479087 7.355682 6.488462 9 7 0 3.707037 4.240113 12.055724 10 6 0 3.099818 11.716763 5.474156 11 6 0 1.497531 12.123490 4.200597 12 6 0 -0.086625 10.387394 5.130823 13 6 0 -0.046792 9.169965 4.171863 14 6 0 -1.327751 8.298843 4.358227 15 6 0 -1.293934 7.069426 3.440526 16 6 0 -1.458088 7.853056 5.791288 17 6 0 -2.195119 7.250836 8.028193 18 6 0 -0.874513 7.014113 7.766946 19 6 0 2.935978 4.712603 11.333147 20 6 0 0.108776 6.431310 8.698236 21 6 0 -0.140769 6.387441 10.075643 22 6 0 0.780820 5.822367 10.942784 23 6 0 1.975711 5.298419 10.436273 24 6 0 2.241134 5.346074 9.063885 25 6 0 1.310388 5.910212 8.204076 26 6 0 0.049449 9.668487 2.734893 27 6 0 1.164461 9.370400 1.952914 28 6 0 1.249248 9.868023 0.661425 29 6 0 0.262433 10.663472 0.101312 30 6 0 -0.854616 10.967646 0.872850 31 6 0 -0.938851 10.468360 2.161505 32 1 0 4.072596 11.761412 5.942216 33 1 0 0.829860 12.506560 3.440788 34 1 0 1.008742 8.009124 5.298376 35 1 0 -2.196725 8.914558 4.111021 36 1 0 -2.751915 7.043202 8.929648 37 1 0 -1.053401 6.814290 10.477935 38 1 0 0.587625 5.791379 12.009059 39 1 0 3.170232 4.940112 8.680020 40 1 0 1.505411 5.945551 7.138531 41 1 0 1.961441 8.760588 2.358354 42 1 0 0.373066 11.032129 -0.911281 43 1 0 -1.659547 11.585379 0.492320 44 1 0 -0.930283 11.037348 4.891352 45 1 0 -0.179718 10.045063 6.163224 46 1 0 -0.401012 6.477158 3.649902 47 1 0 -2.177290 6.448382 3.604679 48 1 0 -1.274169 7.375577 2.392162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813170 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668260 4.225624 4.795682 0.000000 5 N 5.451237 3.860553 5.506085 2.818261 0.000000 6 N 5.965620 5.160900 6.105136 3.062171 1.347877 7 N 7.638823 5.297466 5.397059 4.412435 2.188721 8 N 2.556041 5.210825 7.472686 2.814173 4.367583 9 N 9.345573 12.642442 13.318201 9.082516 10.162558 10 C 7.242116 5.818441 5.997585 4.001686 2.080302 11 C 6.591758 3.992505 5.048120 3.739308 1.346685 12 C 4.074698 2.992954 5.795909 2.416925 1.447609 13 C 4.022864 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976945 5.884976 2.438743 3.838876 15 C 3.721935 3.834928 5.632900 2.919271 5.023956 16 C 1.735999 4.167892 7.189360 2.963320 4.262914 17 C 1.717763 6.240386 9.564617 5.028942 5.927987 18 C 2.540230 6.274857 8.846410 4.134957 5.338607 19 C 8.191042 11.527664 12.410926 8.052578 9.166271 20 C 3.985398 7.570126 9.576353 4.820783 6.047614 21 C 4.698850 8.635695 10.918526 6.137249 7.033904 22 C 6.073531 9.870025 11.737649 7.027418 7.944497 23 C 6.757352 10.156378 11.348658 6.831157 7.990490 24 C 6.293082 9.273995 10.065198 5.680252 7.137499 25 C 4.977055 7.951047 9.106342 4.542188 6.114404 26 C 5.237158 2.370959 3.619282 2.352255 2.969692 27 C 6.417419 3.622727 2.345928 2.645530 3.586037 28 C 7.574517 4.074474 1.341556 4.031444 4.587728 29 C 7.795265 3.615827 2.347506 4.941599 5.063318 30 C 6.859022 2.344670 3.606016 4.790957 4.645043 31 C 5.539302 1.354691 4.061545 3.675828 3.635070 32 H 8.040277 6.892392 6.634550 4.726613 3.121391 33 H 6.752732 3.380680 4.819881 4.219705 2.135455 34 H 4.197035 4.772954 5.746888 0.973076 3.156199 35 H 2.829445 2.244551 6.199523 3.356615 4.129590 36 H 2.454710 7.142763 10.642163 6.093046 6.854594 37 H 4.420111 8.620816 11.417235 6.629210 7.276881 38 H 6.774696 10.722905 12.777696 8.047467 8.791832 39 H 7.120376 9.736907 9.936272 5.870959 7.470660 40 H 4.915587 7.350764 8.112043 3.693138 5.618240 41 H 6.585798 4.512556 2.588095 2.256526 3.704495 42 H 8.827931 4.507056 2.584959 5.983989 6.025378 43 H 7.278131 2.555346 4.507364 5.757015 5.377796 44 H 4.105790 2.295230 6.118577 3.357970 2.080315 45 H 3.526808 3.832190 6.739247 2.715679 2.044150 46 H 4.207875 4.675087 5.556801 2.570017 5.122945 47 H 3.481035 4.404513 6.601882 3.911970 5.939083 48 H 4.616983 3.535672 4.887084 3.293598 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447689 6.414629 0.000000 9 N 9.190265 11.290243 7.630518 0.000000 10 C 1.319282 1.359561 5.732050 9.979281 0.000000 11 C 2.202630 1.318567 5.645647 11.346038 2.086793 12 C 2.430019 3.601009 3.344919 10.006756 3.469656 13 C 3.282665 4.356648 2.974077 10.027460 4.252447 14 C 4.607000 5.853980 2.479452 10.053548 5.703582 15 C 5.700235 6.844386 3.167938 10.355498 6.711069 16 C 4.724341 6.414000 1.300721 8.886790 5.983586 17 C 6.065104 8.057224 2.307928 7.753767 7.382680 18 C 5.265439 7.373977 1.381142 6.861435 6.570168 19 C 8.261025 10.415346 6.489955 1.157538 9.133065 20 C 5.649330 7.878253 2.466404 5.387165 6.875830 21 C 6.560163 8.810373 3.730927 4.830874 7.750919 22 C 7.282499 9.536677 4.876414 3.507835 8.368247 23 C 7.200850 9.415421 5.083658 2.596174 8.190321 24 C 6.378925 8.546219 4.250991 3.510431 7.362687 25 C 5.547896 7.735282 2.869657 4.834082 6.661122 26 C 3.987745 4.264524 4.440461 11.389604 4.582985 27 C 4.332514 4.299984 5.227957 11.612549 4.652974 28 C 5.402571 4.840026 6.576728 12.943884 5.477666 29 C 6.096977 5.319714 7.230976 14.001172 6.166654 30 C 5.857402 5.286994 6.687480 13.824798 6.113161 31 C 4.870274 4.779161 5.350019 12.580576 5.370569 32 H 2.098774 2.151100 6.358195 9.699410 1.080449 33 H 3.230766 2.148938 6.126435 12.281263 3.148186 34 H 3.150519 4.899677 2.014181 8.194388 4.260291 35 H 5.106711 6.113582 3.321536 10.946376 6.145230 36 H 6.940886 8.957802 3.350043 7.703747 8.247750 37 H 6.925689 9.130272 4.066797 5.637160 8.143787 38 H 8.114109 10.352569 5.836259 3.484154 9.172036 39 H 6.637208 8.692333 4.894429 3.489060 7.497033 40 H 5.131528 7.207659 2.519780 5.651058 6.214432 41 H 4.121583 4.356224 4.998773 10.840701 4.443320 42 H 7.034652 6.027882 8.306541 15.012996 6.976941 43 H 6.654318 5.975672 7.432196 14.712765 6.891118 44 H 3.260158 3.978140 4.038440 10.910333 4.128315 45 H 2.507684 4.192817 2.725467 9.139248 3.744963 46 H 5.566470 6.846307 2.972427 9.619682 6.560272 47 H 6.612984 7.848081 3.467462 10.531948 7.687564 48 H 6.029048 6.828487 4.172796 11.314945 6.890308 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333027 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823534 3.914538 2.549996 1.534531 0.000000 16 C 5.431628 2.956347 2.519631 1.506445 2.483365 17 C 7.213107 4.762194 4.813486 3.913987 4.678860 18 C 6.667171 4.353037 4.272873 3.670874 4.347054 19 C 10.385743 8.933543 8.947010 8.926926 9.259602 20 C 7.386360 5.330592 5.292683 4.938316 5.478896 21 C 8.372721 6.360330 6.527319 6.144203 6.769023 22 C 9.256075 7.441157 7.598470 7.344072 7.883123 23 C 9.257101 7.635358 7.636900 7.540428 7.922595 24 C 8.374836 6.804582 6.617298 6.602953 6.862128 25 C 7.393760 5.607288 5.359727 5.239836 5.551367 26 C 3.205038 2.505160 1.524030 2.531367 3.009604 27 C 3.569666 3.563509 2.535950 3.625588 3.681192 28 C 4.204106 4.693593 3.806597 4.771750 4.692902 29 C 4.523412 5.049163 4.346903 5.122644 5.146824 30 C 4.235855 4.365414 3.842878 4.415226 4.688505 31 C 3.582360 3.090258 2.554043 3.111854 3.648936 32 H 3.129744 4.454817 5.178716 6.607734 7.554656 33 H 1.081590 2.861299 3.526451 4.816832 5.837202 34 H 4.286261 2.623750 1.931511 2.535156 3.104344 35 H 4.894159 2.767989 2.165905 1.093312 2.160812 36 H 8.138246 5.720006 5.871741 4.950027 5.679512 37 H 8.608126 6.503332 6.806542 6.303172 7.046138 38 H 10.094337 8.299885 8.557978 8.275945 8.865293 39 H 8.629257 7.271642 6.968815 7.084548 7.205210 40 H 6.840939 5.127907 4.648366 4.614637 4.772281 41 H 3.862407 3.811517 2.736678 3.877046 3.824735 42 H 5.346661 6.093769 5.429759 6.175059 6.117200 43 H 4.899798 5.042318 4.687668 5.084943 5.405500 44 H 2.747932 1.091580 2.187542 2.818087 4.240465 45 H 3.314351 1.091654 2.179217 2.761391 4.184373 46 H 5.982373 4.193079 2.765705 2.163124 1.091755 47 H 6.787214 4.713365 3.502532 2.171118 1.092226 48 H 5.787524 4.240468 2.809558 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154593 3.757231 2.486658 3.723963 1.399860 26 C 3.861347 6.237158 5.763763 10.335512 6.785595 27 C 4.890113 7.258673 6.596398 10.621776 7.433175 28 C 6.140460 8.542985 7.946294 11.971177 8.814874 29 C 6.575291 8.973354 8.565770 12.989027 9.583418 30 C 5.852851 8.173771 7.947287 12.763697 9.096325 31 C 4.503858 6.807987 6.584598 11.500524 7.753976 32 H 6.773956 7.998802 7.095095 8.946493 7.191488 33 H 5.693387 7.603777 7.196354 11.290298 8.066560 34 H 2.520430 4.276871 3.260450 7.141412 3.854671 35 H 2.120299 4.255844 4.327323 9.806130 5.703017 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737760 2.724223 4.589513 2.159782 38 H 6.862663 5.071586 4.650640 2.671213 3.405930 39 H 6.184768 5.878037 4.636286 2.673148 3.405366 40 H 3.773058 4.023579 2.683424 4.600162 2.149239 41 H 4.929688 7.190509 6.351825 9.893575 7.003714 42 H 7.640946 10.040316 9.644300 14.015383 10.657401 43 H 6.484588 8.710021 8.627452 13.633688 9.850302 44 H 3.350847 5.077130 4.945561 9.820749 6.065278 45 H 2.564656 3.917608 3.498760 8.054241 4.423655 46 H 2.756091 4.794458 4.178825 8.560457 5.074216 47 H 2.696594 4.495745 4.397925 9.428026 5.583074 48 H 3.437422 5.712141 5.401730 10.235135 6.524626 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042889 9.093791 9.061967 7.971378 6.754743 27 C 8.751022 9.672305 9.444921 8.241379 7.146413 28 C 10.132823 11.058621 10.814652 9.593393 8.518192 29 C 10.859756 11.884551 11.769900 10.607436 9.452326 30 C 10.304331 11.425940 11.472138 10.405709 9.165792 31 C 8.940045 10.082330 10.183062 9.164767 7.896103 32 H 7.982307 8.432896 8.146395 7.365842 6.854366 33 H 9.077833 10.047925 10.109753 9.213223 8.150560 34 H 5.174313 6.057492 5.889053 4.773854 3.597154 35 H 6.796322 8.068483 8.396101 7.547154 6.170821 36 H 2.925989 4.245394 5.259719 5.275301 4.279302 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343121 9.149834 8.788607 7.530025 6.536129 42 H 11.939416 12.954796 12.814480 11.632920 10.497730 43 H 11.007512 12.181129 12.313536 11.296723 10.024930 44 H 7.008698 8.169684 8.492719 7.736828 6.502482 45 H 5.356000 6.449651 6.740583 6.029498 4.845873 46 H 6.431635 7.416982 7.286500 6.129560 4.898043 47 H 6.784137 7.936631 8.077160 7.109183 5.797239 48 H 7.829233 8.930206 8.920988 7.809489 6.527294 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554545 5.485318 6.280363 7.059672 7.113786 33 H 3.026878 3.487295 3.855206 3.856299 3.435116 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739969 4.020297 4.968253 5.018358 4.062286 36 H 7.287987 8.332387 9.610018 10.006607 9.160404 37 H 8.325708 9.172164 10.535243 11.145489 10.466495 38 H 10.066368 10.689630 12.075826 12.870023 12.364827 39 H 8.212268 8.300874 9.605850 10.714774 10.652814 40 H 5.947445 6.223862 7.576563 8.563074 8.369583 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950438 4.019818 45 H 3.456556 4.470872 5.687097 6.109395 5.412458 46 H 3.350333 3.701529 4.811685 5.527917 5.299268 47 H 4.010482 4.736434 5.665496 5.999401 5.443904 48 H 2.669619 3.181065 3.946565 4.291782 3.922664 31 32 33 34 35 31 C 0.000000 32 H 6.409395 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436318 4.886859 4.869246 0.000000 35 H 2.792339 7.124762 4.744672 3.536190 0.000000 36 H 7.799146 8.818175 8.532584 5.316172 5.198979 37 H 9.084511 8.445271 9.245001 5.701569 6.801170 38 H 11.008115 9.197440 10.888876 7.080184 8.937889 39 H 9.483518 7.405400 9.496211 5.052365 8.091736 40 H 7.155487 6.468836 7.561515 2.809126 5.629088 41 H 3.371488 5.128936 4.060104 3.180576 4.515074 42 H 3.388359 7.822326 4.617695 6.935595 6.025898 43 H 2.133850 7.911372 3.967264 6.558013 4.529552 44 H 2.788527 5.163079 2.713084 3.618788 2.592109 45 H 4.095023 4.590955 3.806557 2.511065 3.091585 46 H 4.293517 7.293230 6.157309 2.655521 3.062373 47 H 4.447100 8.529562 6.765451 3.931326 2.517694 48 H 3.119447 7.773437 5.643895 3.749552 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309663 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747395 4.295793 4.958643 2.481678 0.000000 41 H 8.267228 8.877215 10.190176 7.484696 5.566192 42 H 11.068918 12.228622 13.944414 11.701703 9.589315 43 H 9.644333 11.083465 13.086463 11.598481 9.273443 44 H 5.964846 7.004233 8.971399 8.267074 6.075263 45 H 4.824985 5.460581 7.270243 6.604313 4.538379 46 H 5.807140 6.867409 8.445307 6.357545 4.010934 47 H 5.388813 6.974142 8.871867 7.525288 5.128668 48 H 6.710658 8.108237 9.922735 8.075973 5.683226 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492621 0.000000 45 H 4.550986 7.164390 6.059837 1.779224 0.000000 46 H 3.530344 6.492406 6.135809 4.755697 4.369863 47 H 4.901909 6.921628 6.028563 4.926374 4.844849 48 H 3.519740 5.195815 4.634690 4.446659 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367028 0.0722903 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0921010826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-104647.chk" B after Tr= -0.000025 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000003 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1279 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 2.89D-15 for 3229 385. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 -0.000004428 -0.000002147 2 9 -0.000001195 -0.000001803 -0.000000524 3 9 0.000001887 0.000004332 0.000001557 4 8 0.000000686 0.000001323 0.000000422 5 7 -0.000002796 0.000001007 0.000001356 6 7 -0.000002951 0.000001997 0.000002092 7 7 -0.000004324 0.000003289 0.000002877 8 7 0.000000858 -0.000001209 -0.000001011 9 7 0.000001242 0.000001525 0.000000416 10 6 -0.000003682 0.000003017 0.000002590 11 6 -0.000003141 0.000002082 0.000001866 12 6 -0.000002176 -0.000000348 0.000000435 13 6 0.000000136 -0.000000036 -0.000000056 14 6 0.000000752 -0.000001570 -0.000000986 15 6 0.000002887 -0.000001206 -0.000001503 16 6 0.000000577 -0.000002093 -0.000001351 17 6 0.000000033 -0.000003806 -0.000001970 18 6 0.000000351 -0.000002325 -0.000001047 19 6 0.000001015 0.000000922 0.000000072 20 6 0.000000598 -0.000001441 -0.000000953 21 6 -0.000000178 -0.000002265 -0.000001002 22 6 -0.000000037 -0.000001439 -0.000000678 23 6 0.000000919 0.000000098 -0.000000264 24 6 0.000001670 0.000000893 -0.000000077 25 6 0.000001488 0.000000166 -0.000000367 26 6 0.000000226 0.000000637 0.000000289 27 6 0.000000917 0.000002263 0.000000811 28 6 0.000001339 0.000002773 0.000000949 29 6 0.000000517 0.000001867 0.000000800 30 6 -0.000000230 0.000000327 0.000000172 31 6 -0.000000294 -0.000000326 -0.000000009 32 1 -0.000004057 0.000004146 0.000003299 33 1 -0.000003487 0.000001266 0.000001824 34 1 0.000000744 0.000000838 0.000000206 35 1 0.000000341 -0.000002452 -0.000001255 36 1 -0.000000269 -0.000004846 -0.000002316 37 1 -0.000000889 -0.000003451 -0.000001411 38 1 -0.000000577 -0.000002075 -0.000000850 39 1 0.000002324 0.000002128 0.000000314 40 1 0.000002040 0.000000731 -0.000000273 41 1 0.000001513 0.000002986 0.000001020 42 1 0.000000744 0.000002367 0.000000922 43 1 -0.000000695 -0.000000499 -0.000000035 44 1 -0.000002545 -0.000001261 0.000000257 45 1 -0.000002153 -0.000000923 0.000000218 46 1 0.000003378 -0.000000191 -0.000001178 47 1 0.000003473 -0.000002246 -0.000002181 48 1 0.000003068 -0.000000741 -0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004846 RMS 0.000001838 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 0.000000067 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= -2.73D-11 DEPred=-5.65D-11 R= 4.83D-01 Trust test= 4.83D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.01010662D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 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0.02456 D103 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.979021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963182 7.935123 6.652486 2 9 0 -2.032111 10.792598 2.892854 3 9 0 2.331520 9.568315 -0.072471 4 8 0 1.107678 8.410858 4.417633 5 7 0 1.139616 11.153834 5.063912 6 7 0 2.169634 10.877860 5.888335 7 7 0 2.735988 12.511848 4.433126 8 7 0 -0.479094 7.355686 6.488455 9 7 0 3.707065 4.240240 12.055760 10 6 0 3.099863 11.716682 5.474142 11 6 0 1.497549 12.123473 4.200636 12 6 0 -0.086603 10.387361 5.130837 13 6 0 -0.046796 9.169946 4.171858 14 6 0 -1.327766 8.298839 4.358217 15 6 0 -1.293973 7.069435 3.440498 16 6 0 -1.458102 7.853034 5.791272 17 6 0 -2.195145 7.250760 8.028159 18 6 0 -0.874527 7.014088 7.766929 19 6 0 2.935999 4.712703 11.333174 20 6 0 0.108770 6.431315 8.698230 21 6 0 -0.140787 6.387440 10.075634 22 6 0 0.780810 5.822397 10.942786 23 6 0 1.975723 5.298485 10.436288 24 6 0 2.241158 5.346146 9.063902 25 6 0 1.310404 5.910254 8.204083 26 6 0 0.049444 9.668488 2.734895 27 6 0 1.164447 9.370394 1.952905 28 6 0 1.249235 9.868035 0.661423 29 6 0 0.262429 10.663507 0.101327 30 6 0 -0.854610 10.967688 0.872876 31 6 0 -0.938845 10.468385 2.161524 32 1 0 4.072652 11.761304 5.942180 33 1 0 0.829864 12.506577 3.440857 34 1 0 1.008738 8.009091 5.298355 35 1 0 -2.196733 8.914570 4.111026 36 1 0 -2.751946 7.043095 8.929605 37 1 0 -1.053437 6.814263 10.477916 38 1 0 0.587605 5.791406 12.009060 39 1 0 3.170273 4.940213 8.680048 40 1 0 1.505437 5.945597 7.138540 41 1 0 1.961419 8.760563 2.358332 42 1 0 0.373063 11.032176 -0.911262 43 1 0 -1.659533 11.585440 0.492359 44 1 0 -0.930255 11.037329 4.891383 45 1 0 -0.179691 10.045016 6.163233 46 1 0 -0.401057 6.477153 3.649857 47 1 0 -2.177336 6.448401 3.604649 48 1 0 -1.274214 7.375601 2.392138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813200 0.000000 3 F 8.713566 5.416022 0.000000 4 O 4.668275 4.225626 4.795678 0.000000 5 N 5.451295 3.860549 5.506082 2.818265 0.000000 6 N 5.965687 5.160895 6.105106 3.062158 1.347877 7 N 7.638882 5.297456 5.397072 4.412455 2.188721 8 N 2.556041 5.210813 7.472685 2.814166 4.367548 9 N 9.345573 12.642405 13.318202 9.082502 10.162457 10 C 7.242182 5.818431 5.997562 4.001686 2.080302 11 C 6.591811 3.992497 5.048147 3.739332 1.346686 12 C 4.074751 2.992956 5.795909 2.416926 1.447609 13 C 4.022886 2.865367 4.881537 1.403364 2.477730 14 C 2.840870 2.976949 5.884976 2.438743 3.838877 15 C 3.721900 3.834932 5.632899 2.919270 5.023957 16 C 1.735999 4.167895 7.189360 2.963322 4.262918 17 C 1.717763 6.240397 9.564620 5.028953 5.928017 18 C 2.540231 6.274851 8.846412 4.134959 5.338593 19 C 8.191042 11.527630 12.410926 8.052565 9.166178 20 C 3.985398 7.570109 9.576355 4.820779 6.047570 21 C 4.698849 8.635673 10.918530 6.137252 7.033868 22 C 6.073530 9.869997 11.737653 7.027417 7.944440 23 C 6.757352 10.156348 11.348659 6.831147 7.990408 24 C 6.293083 9.273969 10.065197 5.680233 7.137406 25 C 4.977056 7.951028 9.106340 4.542171 6.114326 26 C 5.237174 2.370959 3.619282 2.352254 2.969688 27 C 6.417428 3.622727 2.345928 2.645528 3.586034 28 C 7.574526 4.074474 1.341556 4.031441 4.587723 29 C 7.795277 3.615827 2.347507 4.941597 5.063312 30 C 6.859039 2.344670 3.606016 4.790956 4.645037 31 C 5.539323 1.354691 4.061545 3.675827 3.635065 32 H 8.040346 6.892381 6.634514 4.726607 3.121390 33 H 6.752774 3.380671 4.819941 4.219738 2.135455 34 H 4.197057 4.772956 5.746886 0.973076 3.156185 35 H 2.829449 2.244555 6.199524 3.356615 4.129590 36 H 2.454711 7.142779 10.642167 6.093058 6.854634 37 H 4.420109 8.620795 11.417241 6.629220 7.276867 38 H 6.774695 10.722875 12.777701 8.047469 8.791782 39 H 7.120377 9.736880 9.936268 5.870933 7.470549 40 H 4.915590 7.350750 8.112039 3.693110 5.618153 41 H 6.585804 4.512557 2.588095 2.256522 3.704494 42 H 8.827941 4.507056 2.584959 5.983986 6.025372 43 H 7.278151 2.555345 4.507364 5.757014 5.377789 44 H 4.105845 2.295234 6.118580 3.357970 2.080314 45 H 3.526874 3.832195 6.739245 2.715678 2.044151 46 H 4.207842 4.675089 5.556796 2.570015 5.122945 47 H 3.480977 4.404519 6.601882 3.911968 5.939084 48 H 4.616951 3.535674 4.887085 3.293599 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447652 6.414603 0.000000 9 N 9.190148 11.290130 7.630519 0.000000 10 C 1.319282 1.359562 5.732020 9.979157 0.000000 11 C 2.202630 1.318566 5.645620 11.345938 2.086793 12 C 2.430020 3.601009 3.344881 10.006677 3.469657 13 C 3.282655 4.356657 2.974062 10.027432 4.252443 14 C 4.606996 5.853986 2.479454 10.053553 5.703581 15 C 5.700226 6.844396 3.167966 10.355553 6.711066 16 C 4.724347 6.414009 1.300721 8.886790 5.983594 17 C 6.065146 8.057257 2.307928 7.753766 7.382722 18 C 5.265431 7.373970 1.381142 6.861435 6.570163 19 C 8.260917 10.415245 6.489956 1.157538 9.132953 20 C 5.649285 7.878215 2.466405 5.387165 6.875790 21 C 6.560136 8.810341 3.730926 4.830873 7.750894 22 C 7.282446 9.536622 4.876413 3.507834 8.368195 23 C 7.200757 9.415337 5.083659 2.596174 8.190228 24 C 6.378808 8.546124 4.250994 3.510431 7.362573 25 C 5.547799 7.735209 2.869661 4.834082 6.661032 26 C 3.987727 4.264529 4.440453 11.389583 4.582972 27 C 4.332489 4.299996 5.227952 11.612539 4.652957 28 C 5.402545 4.840034 6.576725 12.943876 5.477644 29 C 6.096953 5.319713 7.230971 14.001156 6.166632 30 C 5.857384 5.286985 6.687473 13.824773 6.113142 31 C 4.870260 4.779155 5.350009 12.580548 5.370554 32 H 2.098774 2.151100 6.358166 9.699274 1.080449 33 H 3.230766 2.148938 6.126410 12.281171 3.148186 34 H 3.150490 4.899677 2.014179 8.194372 4.260274 35 H 5.106710 6.113583 3.321532 10.946370 6.145229 36 H 6.940943 8.957846 3.350043 7.703744 8.247807 37 H 6.925695 9.130263 4.066793 5.637160 8.143793 38 H 8.114068 10.352520 5.836257 3.484154 9.171995 39 H 6.637062 8.692216 4.894433 3.489060 7.496888 40 H 5.131412 7.207578 2.519787 5.651058 6.214326 41 H 4.121556 4.356245 4.998770 10.840697 4.443306 42 H 7.034628 6.027879 8.306537 15.012982 6.976917 43 H 6.654303 5.975658 7.432188 14.712736 6.891099 44 H 3.260162 3.978134 4.038401 10.910246 4.128315 45 H 2.507693 4.192817 2.725419 9.139156 3.744969 46 H 5.566458 6.846321 2.972464 9.619754 6.560268 47 H 6.612977 7.848090 3.467496 10.532019 7.687563 48 H 6.029037 6.828498 4.172819 11.315000 6.890303 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333040 1.550266 0.000000 14 C 4.757632 2.549382 1.560270 0.000000 15 C 5.823548 3.914539 2.549997 1.534531 0.000000 16 C 5.431634 2.956349 2.519632 1.506445 2.483365 17 C 7.213131 4.762215 4.813496 3.913986 4.678848 18 C 6.667159 4.353019 4.272868 3.670876 4.347068 19 C 10.385651 8.933468 8.946984 8.926931 9.259653 20 C 7.386320 5.330550 5.292669 4.938319 5.478926 21 C 8.372683 6.360293 6.527308 6.144202 6.769046 22 C 9.256018 7.441106 7.598453 7.344073 7.883157 23 C 9.257023 7.635290 7.636876 7.540432 7.922642 24 C 8.374752 6.804507 6.617271 6.602961 6.862183 25 C 7.393694 5.607224 5.359704 5.239844 5.551416 26 C 3.205052 2.505160 1.524030 2.531368 3.009605 27 C 3.569691 3.563509 2.535949 3.625587 3.681192 28 C 4.204128 4.693594 3.806596 4.771750 4.692902 29 C 4.523423 5.049163 4.346903 5.122645 5.146825 30 C 4.235857 4.365415 3.842879 4.415228 4.688507 31 C 3.582362 3.090259 2.554044 3.111856 3.648939 32 H 3.129744 4.454818 5.178710 6.607732 7.554649 33 H 1.081590 2.861297 3.526472 4.816843 5.837225 34 H 4.286265 2.623737 1.931510 2.535165 3.104362 35 H 4.894161 2.767991 2.165905 1.093312 2.160812 36 H 8.138280 5.720036 5.871754 4.950027 5.679496 37 H 8.608106 6.503311 6.806536 6.303168 7.046149 38 H 10.094283 8.299838 8.557963 8.275944 8.865322 39 H 8.629158 7.271559 6.968784 7.084557 7.205274 40 H 6.840870 5.127839 4.648340 4.614649 4.772340 41 H 3.862438 3.811515 2.736677 3.877045 3.824733 42 H 5.346672 6.093770 5.429759 6.175060 6.117201 43 H 4.899793 5.042319 4.687669 5.084946 5.405503 44 H 2.747922 1.091580 2.187542 2.818086 4.240465 45 H 3.314349 1.091653 2.179216 2.761393 4.184374 46 H 5.982391 4.193078 2.765704 2.163124 1.091755 47 H 6.787226 4.713366 3.502532 2.171119 1.092226 48 H 5.787541 4.240470 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229631 0.000000 21 C 4.715829 3.026196 2.502235 3.721931 1.400517 22 C 5.972798 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538874 4.937723 3.764527 2.456348 2.420410 25 C 4.154597 3.757231 2.486659 3.723963 1.399860 26 C 3.861349 6.237166 5.763761 10.335493 6.785586 27 C 4.890113 7.258679 6.596398 10.621766 7.433172 28 C 6.140461 8.542990 7.946295 11.971169 8.814872 29 C 6.575292 8.973360 8.565769 12.989012 9.583413 30 C 5.852853 8.173779 7.947284 12.763675 9.096315 31 C 4.503861 6.807996 6.584594 11.500498 7.753964 32 H 6.773964 7.998850 7.095093 8.946372 7.191450 33 H 5.693391 7.603791 7.196339 11.290214 8.066521 34 H 2.520440 4.276887 3.260456 7.141397 3.854668 35 H 2.120298 4.255843 4.327320 9.806123 5.703012 36 H 3.489866 1.079702 2.208475 6.600045 2.934537 37 H 4.817409 2.737761 2.724222 4.589512 2.159782 38 H 6.862661 5.071586 4.650640 2.671212 3.405930 39 H 6.184773 5.878036 4.636286 2.673148 3.405366 40 H 3.773064 4.023579 2.683426 4.600161 2.149240 41 H 4.929687 7.190513 6.351826 9.893572 7.003714 42 H 7.640947 10.040321 9.644300 14.015370 10.657397 43 H 6.484590 8.710030 8.627449 13.633661 9.850290 44 H 3.350845 5.077147 4.945538 9.820667 6.065231 45 H 2.564659 3.917636 3.498737 8.054153 4.423602 46 H 2.756093 4.794450 4.178846 8.560525 5.074258 47 H 2.696592 4.495724 4.397942 9.428093 5.583112 48 H 3.437422 5.712130 5.401742 10.235186 6.524654 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398632 0.000000 25 C 2.415858 2.790821 2.408246 1.387015 0.000000 26 C 8.042880 9.093778 9.061950 7.971360 6.754729 27 C 8.751022 9.672302 9.444914 8.241369 7.146404 28 C 10.132822 11.058618 10.814645 9.593386 8.518186 29 C 10.859749 11.884541 11.769888 10.607425 9.452319 30 C 10.304318 11.425923 11.472118 10.405692 9.165780 31 C 8.940031 10.082311 10.183040 9.164747 7.896088 32 H 7.982288 8.432847 8.146296 7.365716 6.854269 33 H 9.077790 10.047866 10.109680 9.213151 8.150504 34 H 5.174317 6.057490 5.889041 4.773833 3.597135 35 H 6.796312 8.068473 8.396095 7.547153 6.170822 36 H 2.925990 4.245394 5.259716 5.275298 4.279299 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407018 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343126 9.149837 8.788605 7.530018 6.536122 42 H 11.939410 12.954787 12.814469 11.632911 10.497724 43 H 11.007496 12.181107 12.313514 11.296705 10.024917 44 H 7.008651 8.169624 8.492645 7.736753 6.502418 45 H 5.355955 6.449590 6.740502 6.029409 4.845793 46 H 6.431672 7.417030 7.286562 6.129630 4.898107 47 H 6.784165 7.936672 8.077221 7.109255 5.797303 48 H 7.829255 8.930238 8.921034 7.809543 6.527342 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554526 5.485291 6.280330 7.059641 7.113761 33 H 3.026911 3.487347 3.855260 3.856339 3.435137 34 H 3.200808 3.615166 5.001465 5.883197 5.640055 35 H 2.739971 4.020297 4.968254 5.018361 4.062290 36 H 7.287998 8.332394 9.610024 10.006615 9.160415 37 H 8.325702 9.172165 10.535243 11.145483 10.466483 38 H 10.066356 10.689628 12.075823 12.870012 12.364808 39 H 8.212247 8.300861 9.605840 10.714762 10.652797 40 H 5.947430 6.223851 7.576556 8.563067 8.369574 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735687 3.975060 4.899999 4.950442 4.019823 45 H 3.456556 4.470870 5.687096 6.109395 5.412459 46 H 3.350332 3.701526 4.811682 5.527915 5.299268 47 H 4.010484 4.736435 5.665498 5.999404 5.443909 48 H 2.669622 3.181068 3.946568 4.291785 3.922666 31 32 33 34 35 31 C 0.000000 32 H 6.409377 0.000000 33 H 2.986512 4.162658 0.000000 34 H 4.436318 4.886838 4.869258 0.000000 35 H 2.792343 7.124760 4.744674 3.536196 0.000000 36 H 7.799158 8.818239 8.532605 5.316189 5.198980 37 H 9.084498 8.445289 9.244969 5.701581 6.801155 38 H 11.008095 9.197405 10.888816 7.080186 8.937877 39 H 9.483496 7.405234 9.496131 5.052336 8.091739 40 H 7.155475 6.468719 7.561463 2.809093 5.629095 41 H 3.371487 5.128911 4.060160 3.180574 4.515073 42 H 3.388359 7.822292 4.617734 6.935594 6.025900 43 H 2.133850 7.911349 3.967271 6.558013 4.529556 44 H 2.788530 5.163080 2.713068 3.618777 2.592109 45 H 4.095025 4.590962 3.806549 2.511048 3.091588 46 H 4.293517 7.293221 6.157337 2.655542 3.062373 47 H 4.447105 8.529557 6.765470 3.931343 2.517694 48 H 3.119450 7.773427 5.643923 3.749570 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309668 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289442 4.958238 4.298491 0.000000 40 H 4.747392 4.295794 4.958644 2.481677 0.000000 41 H 8.267233 8.877223 10.190182 7.484684 5.566179 42 H 11.068925 12.228616 13.944404 11.701693 9.589310 43 H 9.644345 11.083448 13.086438 11.598462 9.273435 44 H 5.964872 7.004199 8.971340 8.266992 6.075200 45 H 4.825022 5.460557 7.270188 6.604213 4.538295 46 H 5.807125 6.867432 8.445352 6.357626 4.011008 47 H 5.388784 6.974152 8.871903 7.525373 5.128744 48 H 6.710643 8.108245 9.922763 8.076038 5.683283 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467863 5.947214 4.492626 0.000000 45 H 4.550983 7.164391 6.059839 1.779223 0.000000 46 H 3.530339 6.492404 6.135809 4.755696 4.369863 47 H 4.901908 6.921631 6.028568 4.926374 4.844850 48 H 3.519742 5.195817 4.634693 4.446660 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722909 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0928981786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000074 -0.000023 0.000019 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2941 2765. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000103 -0.000004083 -0.000002029 2 9 -0.000001045 -0.000001919 -0.000000432 3 9 0.000001977 0.000004342 0.000001513 4 8 0.000000815 0.000001253 0.000000452 5 7 -0.000003091 0.000001446 0.000001504 6 7 -0.000002875 0.000001912 0.000001714 7 7 -0.000003913 0.000002964 0.000002625 8 7 0.000000618 -0.000001445 -0.000000803 9 7 0.000001095 0.000001518 0.000000264 10 6 -0.000003856 0.000003416 0.000003097 11 6 -0.000003452 0.000001482 0.000001983 12 6 -0.000001905 -0.000000490 0.000000361 13 6 -0.000000007 0.000000209 -0.000000081 14 6 0.000001004 -0.000001703 -0.000001093 15 6 0.000002931 -0.000001095 -0.000001484 16 6 0.000000557 -0.000002330 -0.000001177 17 6 0.000000122 -0.000003971 -0.000001913 18 6 0.000000489 -0.000002185 -0.000001241 19 6 0.000001286 0.000000860 0.000000342 20 6 0.000000655 -0.000001440 -0.000000927 21 6 -0.000000069 -0.000002249 -0.000001238 22 6 0.000000063 -0.000001513 -0.000000821 23 6 0.000000763 0.000000128 -0.000000346 24 6 0.000001580 0.000000933 0.000000027 25 6 0.000001239 0.000000244 -0.000000279 26 6 0.000000107 0.000000586 0.000000291 27 6 0.000001148 0.000002228 0.000000669 28 6 0.000001039 0.000002833 0.000001061 29 6 0.000000707 0.000001840 0.000000702 30 6 -0.000000197 0.000000238 0.000000197 31 6 -0.000000534 -0.000000239 0.000000082 32 1 -0.000004005 0.000004207 0.000003337 33 1 -0.000003493 0.000001344 0.000001698 34 1 0.000000637 0.000000853 0.000000299 35 1 0.000000290 -0.000002320 -0.000001384 36 1 -0.000000308 -0.000004860 -0.000002327 37 1 -0.000000917 -0.000003440 -0.000001408 38 1 -0.000000549 -0.000002100 -0.000000863 39 1 0.000002296 0.000002122 0.000000352 40 1 0.000002036 0.000000749 -0.000000272 41 1 0.000001492 0.000003075 0.000000992 42 1 0.000000720 0.000002355 0.000000949 43 1 -0.000000717 -0.000000529 -0.000000042 44 1 -0.000002642 -0.000001177 0.000000124 45 1 -0.000002078 -0.000000857 0.000000231 46 1 0.000003370 -0.000000173 -0.000001183 47 1 0.000003406 -0.000002289 -0.000002178 48 1 0.000003109 -0.000000732 -0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004860 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000101 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= 2.82D-11 DEPred=-3.98D-11 R=-7.09D-01 Trust test=-7.09D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.72353675D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45657 0.54343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61644 0.00000 -0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 0.00000 1.78658 A8 1.95544 0.00000 -0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 -0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 -0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 -0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 -0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 0.00000 -0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 -0.00000 0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 0.00000 -0.00000 1.92615 A43 2.11143 -0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20443 A48 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A49 2.09051 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 -0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 -0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 -0.00000 0.00000 2.08838 A61 2.09128 -0.00000 -0.00000 0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 -0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 -0.00000 0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 -0.00000 -0.00000 0.00000 -0.00000 2.06992 A73 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0.00000 0.00000 3.13900 D97 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 0.00000 -0.00000 0.00000 0.00000 0.00389 D101 -3.10787 0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 -0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 -0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.165644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963168 7.935165 6.652504 2 9 0 -2.032119 10.792582 2.892841 3 9 0 2.331527 9.568311 -0.072467 4 8 0 1.107684 8.410879 4.417646 5 7 0 1.139603 11.153855 5.063908 6 7 0 2.169608 10.877902 5.888354 7 7 0 2.735984 12.511855 4.433115 8 7 0 -0.479091 7.355685 6.488458 9 7 0 3.707054 4.240184 12.055743 10 6 0 3.099842 11.716717 5.474158 11 6 0 1.497550 12.123473 4.200613 12 6 0 -0.086614 10.387378 5.130829 13 6 0 -0.046795 9.169956 4.171860 14 6 0 -1.327760 8.298842 4.358222 15 6 0 -1.293957 7.069433 3.440510 16 6 0 -1.458096 7.853045 5.791279 17 6 0 -2.195133 7.250795 8.028174 18 6 0 -0.874520 7.014099 7.766937 19 6 0 2.935992 4.712660 11.333161 20 6 0 0.108773 6.431313 8.698232 21 6 0 -0.140781 6.387435 10.075637 22 6 0 0.780813 5.822378 10.942784 23 6 0 1.975719 5.298456 10.436281 24 6 0 2.241151 5.346121 9.063895 25 6 0 1.310400 5.910241 8.204080 26 6 0 0.049445 9.668487 2.734893 27 6 0 1.164452 9.370396 1.952908 28 6 0 1.249239 9.868028 0.661423 29 6 0 0.262428 10.663490 0.101319 30 6 0 -0.854615 10.967667 0.872864 31 6 0 -0.938849 10.468373 2.161515 32 1 0 4.072623 11.761353 5.942212 33 1 0 0.829877 12.506557 3.440813 34 1 0 1.008739 8.009109 5.298366 35 1 0 -2.196730 8.914567 4.111025 36 1 0 -2.751932 7.043144 8.929625 37 1 0 -1.053425 6.814264 10.477923 38 1 0 0.587611 5.791384 12.009058 39 1 0 3.170260 4.940179 8.680036 40 1 0 1.505430 5.945586 7.138537 41 1 0 1.961428 8.760574 2.358340 42 1 0 0.373061 11.032153 -0.911272 43 1 0 -1.659542 11.585411 0.492341 44 1 0 -0.930268 11.037341 4.891366 45 1 0 -0.179706 10.045040 6.163227 46 1 0 -0.401038 6.477157 3.649875 47 1 0 -2.177317 6.448395 3.604663 48 1 0 -1.274197 7.375593 2.392149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813185 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668268 4.225624 4.795681 0.000000 5 N 5.451268 3.860552 5.506086 2.818261 0.000000 6 N 5.965652 5.160899 6.105132 3.062167 1.347877 7 N 7.638856 5.297466 5.397065 4.412438 2.188721 8 N 2.556041 5.210818 7.472685 2.814169 4.367564 9 N 9.345573 12.642421 13.318202 9.082508 10.162501 10 C 7.242149 5.818440 5.997583 4.001685 2.080302 11 C 6.591790 3.992505 5.048127 3.739312 1.346685 12 C 4.074728 2.992953 5.795909 2.416925 1.447609 13 C 4.022876 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721915 3.834927 5.632898 2.919272 5.023957 16 C 1.735999 4.167892 7.189360 2.963321 4.262916 17 C 1.717763 6.240391 9.564619 5.028947 5.928003 18 C 2.540230 6.274853 8.846411 4.134958 5.338599 19 C 8.191042 11.527644 12.410926 8.052570 9.166218 20 C 3.985398 7.570116 9.576354 4.820780 6.047589 21 C 4.698849 8.635684 10.918530 6.137252 7.033888 22 C 6.073530 9.870010 11.737653 7.027419 7.944468 23 C 6.757352 10.156361 11.348658 6.831151 7.990443 24 C 6.293083 9.273979 10.065196 5.680239 7.137443 25 C 4.977056 7.951034 9.106339 4.542176 6.114356 26 C 5.237167 2.370959 3.619282 2.352255 2.969692 27 C 6.417424 3.622727 2.345928 2.645530 3.586037 28 C 7.574522 4.074474 1.341556 4.031443 4.587728 29 C 7.795271 3.615827 2.347506 4.941598 5.063317 30 C 6.859030 2.344670 3.606016 4.790957 4.645043 31 C 5.539313 1.354691 4.061545 3.675827 3.635069 32 H 8.040309 6.892390 6.634547 4.726610 3.121391 33 H 6.752760 3.380681 4.819894 4.219711 2.135455 34 H 4.197047 4.772954 5.746888 0.973076 3.156188 35 H 2.829447 2.244551 6.199523 3.356615 4.129590 36 H 2.454710 7.142771 10.642165 6.093052 6.854616 37 H 4.420110 8.620808 11.417242 6.629218 7.276880 38 H 6.774695 10.722890 12.777702 8.047469 8.791809 39 H 7.120377 9.736889 9.936267 5.870941 7.470591 40 H 4.915589 7.350752 8.112037 3.693117 5.618183 41 H 6.585802 4.512556 2.588095 2.256525 3.704496 42 H 8.827936 4.507056 2.584959 5.983988 6.025377 43 H 7.278141 2.555346 4.507364 5.757014 5.377795 44 H 4.105824 2.295230 6.118577 3.357970 2.080315 45 H 3.526843 3.832190 6.739247 2.715679 2.044150 46 H 4.207858 4.675085 5.556796 2.570018 5.122945 47 H 3.481003 4.404514 6.601881 3.911971 5.939084 48 H 4.616965 3.535669 4.887084 3.293601 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447667 6.414611 0.000000 9 N 9.190197 11.290172 7.630519 0.000000 10 C 1.319282 1.359562 5.732030 9.979204 0.000000 11 C 2.202630 1.318566 5.645631 11.345978 2.086793 12 C 2.430019 3.601009 3.344900 10.006715 3.469656 13 C 3.282662 4.356651 2.974069 10.027445 4.252446 14 C 4.606998 5.853982 2.479454 10.053551 5.703581 15 C 5.700233 6.844389 3.167954 10.355530 6.711069 16 C 4.724343 6.414003 1.300721 8.886790 5.983588 17 C 6.065122 8.057241 2.307928 7.753767 7.382698 18 C 5.265430 7.373970 1.381142 6.861435 6.570160 19 C 8.260961 10.415282 6.489955 1.157538 9.132995 20 C 5.649302 7.878227 2.466404 5.387165 6.875802 21 C 6.560147 8.810355 3.730927 4.830874 7.750903 22 C 7.282468 9.536645 4.876414 3.507834 8.368214 23 C 7.200795 9.415367 5.083659 2.596174 8.190262 24 C 6.378854 8.546153 4.250992 3.510431 7.362612 25 C 5.547835 7.735230 2.869659 4.834082 6.661062 26 C 3.987742 4.264527 4.440456 11.389592 4.582983 27 C 4.332510 4.299989 5.227954 11.612544 4.652973 28 C 5.402568 4.840031 6.576727 12.943880 5.477664 29 C 6.096973 5.319717 7.230973 14.001163 6.166652 30 C 5.857399 5.286995 6.687476 13.824784 6.113159 31 C 4.870272 4.779162 5.350013 12.580560 5.370567 32 H 2.098774 2.151100 6.358175 9.699324 1.080449 33 H 3.230766 2.148938 6.126420 12.281208 3.148186 34 H 3.150504 4.899669 2.014180 8.194379 4.260278 35 H 5.106710 6.113583 3.321534 10.946372 6.145230 36 H 6.940911 8.957826 3.350043 7.703746 8.247776 37 H 6.925694 9.130273 4.066796 5.637160 8.143792 38 H 8.114086 10.352544 5.836258 3.484154 9.172012 39 H 6.637119 8.692251 4.894430 3.489060 7.496938 40 H 5.131454 7.207597 2.519782 5.651058 6.214359 41 H 4.121579 4.356230 4.998772 10.840699 4.443319 42 H 7.034649 6.027885 8.306538 15.012988 6.976939 43 H 6.654316 5.975672 7.432191 14.712749 6.891116 44 H 3.260158 3.978139 4.038423 10.910289 4.128315 45 H 2.507686 4.192817 2.725443 9.139201 3.744964 46 H 5.566468 6.846310 2.972449 9.619724 6.560271 47 H 6.612982 7.848084 3.467481 10.531988 7.687564 48 H 6.029047 6.828491 4.172810 11.314977 6.890309 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823538 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956349 2.519632 1.506445 2.483365 17 C 7.213122 4.762207 4.813492 3.913986 4.678854 18 C 6.667164 4.353030 4.272871 3.670875 4.347063 19 C 10.385688 8.933504 8.946996 8.926929 9.259632 20 C 7.386336 5.330571 5.292676 4.938318 5.478913 21 C 8.372704 6.360315 6.527315 6.144203 6.769036 22 C 9.256046 7.441134 7.598463 7.344073 7.883142 23 C 9.257054 7.635323 7.636887 7.540430 7.922622 24 C 8.374781 6.804540 6.617282 6.602957 6.862160 25 C 7.393715 5.607252 5.359713 5.239840 5.551396 26 C 3.205042 2.505160 1.524030 2.531367 3.009603 27 C 3.569673 3.563509 2.535950 3.625587 3.681191 28 C 4.204112 4.693594 3.806596 4.771750 4.692900 29 C 4.523416 5.049162 4.346903 5.122644 5.146823 30 C 4.235857 4.365413 3.842878 4.415226 4.688503 31 C 3.582362 3.090257 2.554043 3.111854 3.648935 32 H 3.129744 4.454817 5.178715 6.607733 7.554655 33 H 1.081590 2.861298 3.526456 4.816835 5.837208 34 H 4.286255 2.623743 1.931511 2.535161 3.104356 35 H 4.894161 2.767989 2.165905 1.093312 2.160811 36 H 8.138267 5.720024 5.871748 4.950027 5.679503 37 H 8.608123 6.503328 6.806543 6.303171 7.046144 38 H 10.094313 8.299866 8.557973 8.275946 8.865309 39 H 8.629189 7.271594 6.968796 7.084552 7.205247 40 H 6.840887 5.127866 4.648348 4.614643 4.772316 41 H 3.862414 3.811517 2.736678 3.877046 3.824733 42 H 5.346665 6.093769 5.429759 6.175058 6.117198 43 H 4.899799 5.042317 4.687669 5.084944 5.405498 44 H 2.747930 1.091580 2.187542 2.818088 4.240466 45 H 3.314351 1.091654 2.179216 2.761391 4.184374 46 H 5.982377 4.193079 2.765705 2.163124 1.091755 47 H 6.787217 4.713366 3.502532 2.171118 1.092226 48 H 5.787529 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764526 2.456348 2.420410 25 C 4.154595 3.757231 2.486659 3.723963 1.399860 26 C 3.861348 6.237162 5.763762 10.335501 6.785590 27 C 4.890113 7.258676 6.596398 10.621771 7.433173 28 C 6.140460 8.542988 7.946294 11.971172 8.814873 29 C 6.575291 8.973357 8.565769 12.989019 9.583415 30 C 5.852852 8.173775 7.947285 12.763685 9.096319 31 C 4.503859 6.807992 6.584595 11.500510 7.753969 32 H 6.773957 7.998821 7.095087 8.946415 7.191459 33 H 5.693390 7.603789 7.196347 11.290248 8.066538 34 H 2.520435 4.276879 3.260453 7.141403 3.854669 35 H 2.120298 4.255843 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737759 2.724222 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671213 3.405930 39 H 6.184770 5.878037 4.636286 2.673148 3.405366 40 H 3.773061 4.023580 2.683425 4.600162 2.149240 41 H 4.929688 7.190512 6.351826 9.893574 7.003715 42 H 7.640946 10.040318 9.644300 14.015375 10.657399 43 H 6.484588 8.710025 8.627450 13.633673 9.850295 44 H 3.350849 5.077144 4.945553 9.820707 6.065257 45 H 2.564658 3.917625 3.498750 8.054196 4.423629 46 H 2.756093 4.794455 4.178838 8.560497 5.074241 47 H 2.696593 4.495733 4.397934 9.428064 5.583095 48 H 3.437422 5.712135 5.401737 10.235165 6.524643 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042886 9.093785 9.061957 7.971367 6.754733 27 C 8.751024 9.672305 9.444917 8.241371 7.146406 28 C 10.132824 11.058621 10.814648 9.593387 8.518187 29 C 10.859754 11.884547 11.769893 10.607428 9.452320 30 C 10.304326 11.425932 11.472127 10.405698 9.165783 31 C 8.940039 10.082321 10.183049 9.164754 7.896093 32 H 7.982291 8.432862 8.146330 7.365758 6.854300 33 H 9.077815 10.047897 10.109710 9.213175 8.150521 34 H 5.174316 6.057492 5.889046 4.773841 3.597141 35 H 6.796317 8.068478 8.396097 7.547153 6.170821 36 H 2.925989 4.245394 5.259718 5.275300 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343126 9.149838 8.788606 7.530020 6.536124 42 H 11.939414 12.954793 12.814474 11.632913 10.497725 43 H 11.007505 12.181119 12.313524 11.296711 10.024920 44 H 7.008680 8.169658 8.492682 7.736788 6.502447 45 H 5.355982 6.449623 6.740542 6.029450 4.845829 46 H 6.431657 7.417010 7.286537 6.129602 4.898081 47 H 6.784151 7.936653 8.077195 7.109225 5.797277 48 H 7.829246 8.930225 8.921015 7.809521 6.527323 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554542 5.485315 6.280359 7.059668 7.113783 33 H 3.026886 3.487307 3.855219 3.856309 3.435122 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739970 4.020297 4.968253 5.018359 4.062287 36 H 7.287993 8.332391 9.610021 10.006611 9.160409 37 H 8.325709 9.172168 10.535247 11.145489 10.466492 38 H 10.066364 10.689631 12.075827 12.870020 12.364819 39 H 8.212253 8.300864 9.605841 10.714764 10.652801 40 H 5.947433 6.223852 7.576556 8.563066 8.369574 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950438 4.019818 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350331 3.701525 4.811681 5.527913 5.299265 47 H 4.010482 4.736434 5.665496 5.999400 5.443904 48 H 2.669619 3.181066 3.946565 4.291781 3.922662 31 32 33 34 35 31 C 0.000000 32 H 6.409393 0.000000 33 H 2.986502 4.162658 0.000000 34 H 4.436317 4.886845 4.869243 0.000000 35 H 2.792340 7.124761 4.744674 3.536193 0.000000 36 H 7.799152 8.818202 8.532602 5.316181 5.198979 37 H 9.084508 8.445279 9.244995 5.701578 6.801162 38 H 11.008106 9.197416 10.888850 7.080187 8.937883 39 H 9.483503 7.405292 9.496153 5.052346 8.091737 40 H 7.155477 6.468756 7.561473 2.809103 5.629091 41 H 3.371487 5.128933 4.060116 3.180576 4.515074 42 H 3.388359 7.822323 4.617705 6.935595 6.025899 43 H 2.133850 7.911370 3.967268 6.558013 4.529553 44 H 2.788527 5.163079 2.713081 3.618782 2.592109 45 H 4.095022 4.590956 3.806555 2.511056 3.091584 46 H 4.293514 7.293228 6.157315 2.655536 3.062373 47 H 4.447101 8.529561 6.765456 3.931337 2.517694 48 H 3.119445 7.773437 5.643901 3.749565 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309662 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747395 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877223 10.190182 7.484686 5.566181 42 H 11.068921 12.228622 13.944411 11.701694 9.589309 43 H 9.644339 11.083459 13.086452 11.598468 9.273435 44 H 5.964865 7.004225 8.971375 8.267027 6.075226 45 H 4.825006 5.460577 7.270220 6.604257 4.538330 46 H 5.807133 6.867422 8.445333 6.357593 4.010979 47 H 5.388797 6.974145 8.871885 7.525338 5.128714 48 H 6.710649 8.108241 9.922751 8.076012 5.683260 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530340 6.492401 6.135806 4.755698 4.369865 47 H 4.901908 6.921628 6.028563 4.926375 4.844849 48 H 3.519742 5.195813 4.634687 4.446659 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926188780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000038 0.000010 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2346 1314. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 -0.000004294 -0.000002126 2 9 -0.000001155 -0.000001813 -0.000000521 3 9 0.000001919 0.000004332 0.000001545 4 8 0.000000769 0.000001284 0.000000385 5 7 -0.000002802 0.000001136 0.000001486 6 7 -0.000002975 0.000001924 0.000001741 7 7 -0.000004061 0.000003239 0.000002869 8 7 0.000000764 -0.000001254 -0.000000754 9 7 0.000001216 0.000001566 0.000000396 10 6 -0.000003713 0.000003152 0.000002773 11 6 -0.000003527 0.000001726 0.000002045 12 6 -0.000001873 -0.000000331 0.000000404 13 6 -0.000000072 -0.000000033 0.000000051 14 6 0.000000926 -0.000001539 -0.000001064 15 6 0.000002816 -0.000001132 -0.000001431 16 6 0.000000654 -0.000002260 -0.000001215 17 6 0.000000037 -0.000003925 -0.000001906 18 6 0.000000487 -0.000002217 -0.000001394 19 6 0.000000799 0.000001012 -0.000000144 20 6 0.000000556 -0.000001433 -0.000000890 21 6 -0.000000143 -0.000002253 -0.000001029 22 6 0.000000214 -0.000001574 -0.000000812 23 6 0.000001029 0.000000038 -0.000000163 24 6 0.000001593 0.000000914 0.000000198 25 6 0.000001499 0.000000115 -0.000000363 26 6 0.000000186 0.000000638 0.000000272 27 6 0.000001100 0.000002185 0.000000745 28 6 0.000001200 0.000002820 0.000000956 29 6 0.000000584 0.000001875 0.000000752 30 6 -0.000000189 0.000000278 0.000000228 31 6 -0.000000465 -0.000000207 -0.000000111 32 1 -0.000004011 0.000004163 0.000003302 33 1 -0.000003498 0.000001369 0.000001734 34 1 0.000000651 0.000000841 0.000000221 35 1 0.000000317 -0.000002411 -0.000001325 36 1 -0.000000291 -0.000004864 -0.000002307 37 1 -0.000000909 -0.000003443 -0.000001422 38 1 -0.000000591 -0.000002077 -0.000000886 39 1 0.000002267 0.000002172 0.000000325 40 1 0.000002027 0.000000760 -0.000000270 41 1 0.000001498 0.000003004 0.000001026 42 1 0.000000739 0.000002360 0.000000950 43 1 -0.000000689 -0.000000515 -0.000000014 44 1 -0.000002651 -0.000001242 0.000000171 45 1 -0.000002165 -0.000000885 0.000000279 46 1 0.000003437 -0.000000202 -0.000001161 47 1 0.000003479 -0.000002251 -0.000002193 48 1 0.000003096 -0.000000749 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004864 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000066 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -1.41D-11 DEPred=-4.17D-11 R= 3.38D-01 Trust test= 3.38D-01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-9.48622692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55184 0.44816 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -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 0.000059 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.697072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963175 7.935143 6.652495 2 9 0 -2.032114 10.792591 2.892849 3 9 0 2.331520 9.568310 -0.072471 4 8 0 1.107682 8.410870 4.417641 5 7 0 1.139611 11.153847 5.063908 6 7 0 2.169621 10.877884 5.888345 7 7 0 2.735991 12.511848 4.433115 8 7 0 -0.479092 7.355687 6.488458 9 7 0 3.707059 4.240213 12.055753 10 6 0 3.099855 11.716700 5.474148 11 6 0 1.497555 12.123470 4.200619 12 6 0 -0.086607 10.387372 5.130832 13 6 0 -0.046794 9.169952 4.171859 14 6 0 -1.327763 8.298843 4.358222 15 6 0 -1.293967 7.069437 3.440505 16 6 0 -1.458098 7.853041 5.791277 17 6 0 -2.195140 7.250774 8.028166 18 6 0 -0.874524 7.014093 7.766934 19 6 0 2.935995 4.712682 11.333169 20 6 0 0.108771 6.431313 8.698232 21 6 0 -0.140789 6.387428 10.075636 22 6 0 0.780807 5.822378 10.942785 23 6 0 1.975721 5.298470 10.436286 24 6 0 2.241158 5.346141 9.063901 25 6 0 1.310405 5.910255 8.204084 26 6 0 0.049445 9.668488 2.734894 27 6 0 1.164449 9.370394 1.952906 28 6 0 1.249235 9.868030 0.661421 29 6 0 0.262426 10.663497 0.101322 30 6 0 -0.854614 10.967677 0.872870 31 6 0 -0.938848 10.468379 2.161520 32 1 0 4.072639 11.761330 5.942196 33 1 0 0.829877 12.506562 3.440827 34 1 0 1.008739 8.009103 5.298362 35 1 0 -2.196730 8.914572 4.111028 36 1 0 -2.751941 7.043113 8.929613 37 1 0 -1.053439 6.814247 10.477918 38 1 0 0.587600 5.791379 12.009058 39 1 0 3.170274 4.940210 8.680045 40 1 0 1.505441 5.945605 7.138542 41 1 0 1.961423 8.760567 2.358334 42 1 0 0.373059 11.032162 -0.911268 43 1 0 -1.659539 11.585424 0.492350 44 1 0 -0.930260 11.037338 4.891374 45 1 0 -0.179696 10.045031 6.163230 46 1 0 -0.401050 6.477157 3.649866 47 1 0 -2.177328 6.448401 3.604658 48 1 0 -1.274208 7.375600 2.392145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813192 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668272 4.225625 4.795681 0.000000 5 N 5.451286 3.860550 5.506084 2.818262 0.000000 6 N 5.965672 5.160896 6.105123 3.062164 1.347877 7 N 7.638873 5.297461 5.397066 4.412444 2.188721 8 N 2.556041 5.210815 7.472686 2.814168 4.367557 9 N 9.345573 12.642412 13.318204 9.082505 10.162481 10 C 7.242168 5.818435 5.997575 4.001684 2.080302 11 C 6.591805 3.992501 5.048132 3.739318 1.346685 12 C 4.074743 2.992953 5.795909 2.416925 1.447609 13 C 4.022883 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438743 3.838876 15 C 3.721906 3.834927 5.632897 2.919272 5.023957 16 C 1.735999 4.167893 7.189360 2.963322 4.262919 17 C 1.717763 6.240395 9.564620 5.028951 5.928016 18 C 2.540231 6.274852 8.846413 4.134959 5.338600 19 C 8.191042 11.527636 12.410929 8.052568 9.166201 20 C 3.985398 7.570112 9.576356 4.820781 6.047584 21 C 4.698848 8.635681 10.918534 6.137255 7.033888 22 C 6.073530 9.870005 11.737657 7.027421 7.944463 23 C 6.757352 10.156354 11.348661 6.831150 7.990429 24 C 6.293083 9.273972 10.065196 5.680235 7.137422 25 C 4.977056 7.951029 9.106339 4.542172 6.114338 26 C 5.237171 2.370959 3.619282 2.352255 2.969690 27 C 6.417426 3.622727 2.345928 2.645530 3.586036 28 C 7.574524 4.074474 1.341556 4.031444 4.587726 29 C 7.795273 3.615827 2.347506 4.941598 5.063315 30 C 6.859035 2.344670 3.606016 4.790957 4.645040 31 C 5.539318 1.354691 4.061545 3.675828 3.635067 32 H 8.040330 6.892386 6.634535 4.726608 3.121391 33 H 6.752772 3.380676 4.819908 4.219720 2.135455 34 H 4.197052 4.772953 5.746889 0.973076 3.156186 35 H 2.829448 2.244551 6.199523 3.356615 4.129589 36 H 2.454710 7.142776 10.642167 6.093057 6.854632 37 H 4.420108 8.620806 11.417247 6.629224 7.276888 38 H 6.774695 10.722885 12.777707 8.047473 8.791807 39 H 7.120378 9.736880 9.936265 5.870933 7.470564 40 H 4.915590 7.350746 8.112035 3.693108 5.618160 41 H 6.585804 4.512556 2.588095 2.256525 3.704496 42 H 8.827938 4.507056 2.584959 5.983988 6.025374 43 H 7.278146 2.555346 4.507364 5.757015 5.377792 44 H 4.105838 2.295231 6.118579 3.357970 2.080314 45 H 3.526863 3.832191 6.739246 2.715678 2.044150 46 H 4.207849 4.675084 5.556794 2.570018 5.122946 47 H 3.480987 4.404514 6.601880 3.911971 5.939084 48 H 4.616956 3.535668 4.887083 3.293602 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447661 6.414608 0.000000 9 N 9.190175 11.290153 7.630519 0.000000 10 C 1.319282 1.359562 5.732025 9.979183 0.000000 11 C 2.202630 1.318566 5.645626 11.345959 2.086793 12 C 2.430019 3.601009 3.344892 10.006698 3.469656 13 C 3.282659 4.356652 2.974066 10.027439 4.252444 14 C 4.606997 5.853983 2.479454 10.053552 5.703581 15 C 5.700231 6.844390 3.167961 10.355543 6.711068 16 C 4.724346 6.414006 1.300721 8.886790 5.983591 17 C 6.065139 8.057255 2.307928 7.753766 7.382715 18 C 5.265434 7.373973 1.381142 6.861435 6.570165 19 C 8.260942 10.415265 6.489955 1.157538 9.132976 20 C 5.649298 7.878224 2.466404 5.387165 6.875799 21 C 6.560152 8.810359 3.730927 4.830873 7.750909 22 C 7.282466 9.536643 4.876414 3.507834 8.368214 23 C 7.200779 9.415354 5.083659 2.596174 8.190248 24 C 6.378829 8.546134 4.250993 3.510431 7.362589 25 C 5.547814 7.735214 2.869660 4.834082 6.661043 26 C 3.987736 4.264526 4.440455 11.389589 4.582978 27 C 4.332503 4.299990 5.227954 11.612543 4.652967 28 C 5.402559 4.840030 6.576727 12.943880 5.477656 29 C 6.096965 5.319714 7.230972 14.001161 6.166644 30 C 5.857393 5.286990 6.687475 13.824779 6.113152 31 C 4.870267 4.779158 5.350011 12.580555 5.370561 32 H 2.098774 2.151100 6.358171 9.699301 1.080449 33 H 3.230766 2.148938 6.126415 12.281191 3.148186 34 H 3.150498 4.899671 2.014180 8.194376 4.260275 35 H 5.106709 6.113581 3.321533 10.946371 6.145228 36 H 6.940933 8.957844 3.350043 7.703745 8.247798 37 H 6.925709 9.130284 4.066795 5.637159 8.143808 38 H 8.114089 10.352546 5.836258 3.484154 9.172017 39 H 6.637083 8.692222 4.894431 3.489060 7.496903 40 H 5.131424 7.207575 2.519784 5.651058 6.214331 41 H 4.121572 4.356234 4.998772 10.840700 4.443315 42 H 7.034641 6.027881 8.306538 15.012987 6.976930 43 H 6.654310 5.975665 7.432190 14.712743 6.891109 44 H 3.260159 3.978137 4.038414 10.910269 4.128315 45 H 2.507687 4.192817 2.725433 9.139181 3.744965 46 H 5.566465 6.846313 2.972459 9.619741 6.560271 47 H 6.612981 7.848085 3.467489 10.532005 7.687563 48 H 6.029044 6.828492 4.172816 11.314991 6.890306 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333033 1.550266 0.000000 14 C 4.757628 2.549382 1.560270 0.000000 15 C 5.823540 3.914539 2.549997 1.534531 0.000000 16 C 5.431633 2.956351 2.519633 1.506445 2.483365 17 C 7.213133 4.762217 4.813496 3.913986 4.678849 18 C 6.667166 4.353029 4.272871 3.670876 4.347066 19 C 10.385671 8.933488 8.946991 8.926930 9.259644 20 C 7.386332 5.330564 5.292674 4.938318 5.478920 21 C 8.372704 6.360312 6.527316 6.144204 6.769041 22 C 9.256041 7.441127 7.598461 7.344074 7.883149 23 C 9.257041 7.635310 7.636883 7.540431 7.922634 24 C 8.374763 6.804523 6.617275 6.602959 6.862174 25 C 7.393700 5.607236 5.359707 5.239842 5.551409 26 C 3.205044 2.505159 1.524030 2.531367 3.009603 27 C 3.569678 3.563509 2.535950 3.625587 3.681191 28 C 4.204116 4.693594 3.806597 4.771750 4.692899 29 C 4.523416 5.049162 4.346903 5.122644 5.146822 30 C 4.235855 4.365413 3.842879 4.415226 4.688503 31 C 3.582360 3.090257 2.554043 3.111854 3.648934 32 H 3.129744 4.454817 5.178712 6.607733 7.554653 33 H 1.081590 2.861298 3.526461 4.816837 5.837212 34 H 4.286257 2.623740 1.931510 2.535163 3.104361 35 H 4.894159 2.767989 2.165905 1.093312 2.160811 36 H 8.138282 5.720036 5.871753 4.950027 5.679497 37 H 8.608130 6.503331 6.806546 6.303171 7.046145 38 H 10.094311 8.299861 8.557972 8.275946 8.865315 39 H 8.629164 7.271572 6.968787 7.084554 7.205264 40 H 6.840868 5.127846 4.648339 4.614645 4.772332 41 H 3.862421 3.811517 2.736678 3.877045 3.824733 42 H 5.346665 6.093769 5.429759 6.175058 6.117197 43 H 4.899795 5.042317 4.687669 5.084944 5.405498 44 H 2.747928 1.091580 2.187542 2.818087 4.240465 45 H 3.314350 1.091653 2.179216 2.761392 4.184375 46 H 5.982380 4.193079 2.765704 2.163124 1.091755 47 H 6.787219 4.713366 3.502532 2.171118 1.092226 48 H 5.787531 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026195 2.502235 3.721930 1.400517 22 C 5.972798 4.403587 3.774432 2.455333 2.420837 23 C 6.316094 5.196788 4.265289 1.438636 2.790997 24 C 5.538873 4.937724 3.764527 2.456348 2.420410 25 C 4.154596 3.757231 2.486659 3.723962 1.399860 26 C 3.861348 6.237166 5.763762 10.335498 6.785589 27 C 4.890113 7.258679 6.596400 10.621770 7.433174 28 C 6.140460 8.542990 7.946296 11.971172 8.814874 29 C 6.575291 8.973359 8.565770 12.989017 9.583415 30 C 5.852852 8.173778 7.947285 12.763680 9.096318 31 C 4.503860 6.807995 6.584595 11.500504 7.753967 32 H 6.773961 7.998840 7.095093 8.946396 7.191458 33 H 5.693391 7.603797 7.196346 11.290233 8.066533 34 H 2.520437 4.276884 3.260455 7.141401 3.854669 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817411 2.737758 2.724222 4.589512 2.159782 38 H 6.862661 5.071585 4.650640 2.671212 3.405930 39 H 6.184771 5.878037 4.636286 2.673148 3.405366 40 H 3.773062 4.023580 2.683426 4.600161 2.149240 41 H 4.929688 7.190514 6.351828 9.893575 7.003717 42 H 7.640946 10.040320 9.644300 14.015374 10.657399 43 H 6.484589 8.710028 8.627450 13.633667 9.850293 44 H 3.350849 5.077151 4.945549 9.820689 6.065247 45 H 2.564660 3.917637 3.498749 8.054176 4.423620 46 H 2.756094 4.794451 4.178843 8.560513 5.074251 47 H 2.696592 4.495725 4.397937 9.428079 5.583103 48 H 3.437422 5.712131 5.401740 10.235178 6.524649 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042887 9.093785 9.061955 7.971362 6.754730 27 C 8.751027 9.672307 9.444917 8.241370 7.146404 28 C 10.132827 11.058624 10.814649 9.593386 8.518185 29 C 10.859755 11.884547 11.769892 10.607425 9.452318 30 C 10.304325 11.425931 11.472124 10.405694 9.165780 31 C 8.940038 10.082319 10.183045 9.164749 7.896088 32 H 7.982300 8.432864 8.146316 7.365732 6.854280 33 H 9.077812 10.047890 10.109698 9.213159 8.150509 34 H 5.174320 6.057494 5.889044 4.773836 3.597136 35 H 6.796315 8.068476 8.396096 7.547153 6.170821 36 H 2.925988 4.245393 5.259718 5.275300 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343130 9.149842 8.788607 7.530019 6.536122 42 H 11.939415 12.954794 12.814473 11.632911 10.497723 43 H 11.007503 12.181116 12.313519 11.296707 10.024917 44 H 7.008673 8.169647 8.492666 7.736770 6.502431 45 H 5.355977 6.449614 6.740525 6.029428 4.845809 46 H 6.431664 7.417021 7.286552 6.129620 4.898098 47 H 6.784156 7.936661 8.077209 7.109243 5.797293 48 H 7.829250 8.930232 8.921026 7.809535 6.527335 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554536 5.485306 6.280349 7.059658 7.113774 33 H 3.026893 3.487319 3.855231 3.856317 3.435125 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739970 4.020297 4.968253 5.018359 4.062287 36 H 7.287997 8.332394 9.610024 10.006613 9.160412 37 H 8.325711 9.172173 10.535251 11.145491 10.466492 38 H 10.066364 10.689635 12.075831 12.870021 12.364818 39 H 8.212247 8.300860 9.605838 10.714760 10.652796 40 H 5.947427 6.223848 7.576552 8.563063 8.369570 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899997 4.950439 4.019819 45 H 3.456556 4.470871 5.687097 6.109394 5.412457 46 H 3.350329 3.701524 4.811679 5.527911 5.299263 47 H 4.010482 4.736433 5.665495 5.999400 5.443904 48 H 2.669619 3.181066 3.946564 4.291780 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409386 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886841 4.869247 0.000000 35 H 2.792340 7.124760 4.744672 3.536194 0.000000 36 H 7.799156 8.818227 8.532612 5.316186 5.198979 37 H 9.084508 8.445300 9.244998 5.701584 6.801160 38 H 11.008104 9.197425 10.888845 7.080190 8.937881 39 H 9.483496 7.405252 9.496133 5.052338 8.091737 40 H 7.155472 6.468726 7.561457 2.809092 5.629092 41 H 3.371488 5.128925 4.060130 3.180577 4.515074 42 H 3.388359 7.822311 4.617712 6.935595 6.025898 43 H 2.133850 7.911361 3.967266 6.558013 4.529553 44 H 2.788528 5.163079 2.713077 3.618779 2.592108 45 H 4.095023 4.590958 3.806553 2.511051 3.091585 46 H 4.293513 7.293226 6.157321 2.655541 3.062373 47 H 4.447101 8.529560 6.765459 3.931342 2.517695 48 H 3.119445 7.773433 5.643906 3.749569 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309662 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747395 4.295794 4.958643 2.481677 0.000000 41 H 8.267234 8.877229 10.190188 7.484683 5.566176 42 H 11.068924 12.228625 13.944413 11.701691 9.589306 43 H 9.644342 11.083459 13.086449 11.598462 9.273431 44 H 5.964875 7.004224 8.971366 8.267006 6.075208 45 H 4.825022 5.460580 7.270214 6.604231 4.538306 46 H 5.807128 6.867426 8.445343 6.357615 4.010999 47 H 5.388786 6.974144 8.871891 7.525360 5.128735 48 H 6.710644 8.108242 9.922757 8.076029 5.683275 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467863 5.947210 4.492622 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530339 6.492399 6.135804 4.755697 4.369865 47 H 4.901908 6.921627 6.028563 4.926374 4.844850 48 H 3.519742 5.195812 4.634686 4.446658 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926929059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000013 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2728. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2728. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2035 61. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000095 -0.000004306 -0.000002116 2 9 -0.000001168 -0.000001806 -0.000000548 3 9 0.000001978 0.000004339 0.000001500 4 8 0.000000705 0.000001266 0.000000441 5 7 -0.000002934 0.000001071 0.000001403 6 7 -0.000002951 0.000002071 0.000001928 7 7 -0.000003959 0.000003028 0.000002755 8 7 0.000000718 -0.000001347 -0.000001009 9 7 0.000001158 0.000001532 0.000000331 10 6 -0.000003686 0.000003302 0.000002842 11 6 -0.000003535 0.000001801 0.000002026 12 6 -0.000001952 -0.000000447 0.000000388 13 6 -0.000000076 0.000000125 -0.000000050 14 6 0.000000949 -0.000001521 -0.000001000 15 6 0.000002839 -0.000001158 -0.000001445 16 6 0.000000556 -0.000002184 -0.000001304 17 6 -0.000000019 -0.000003808 -0.000001855 18 6 0.000000413 -0.000002283 -0.000001186 19 6 0.000001216 0.000000812 0.000000253 20 6 0.000000608 -0.000001441 -0.000000893 21 6 -0.000000146 -0.000002245 -0.000001059 22 6 -0.000000059 -0.000001436 -0.000000740 23 6 0.000000848 0.000000118 -0.000000249 24 6 0.000001606 0.000000919 -0.000000125 25 6 0.000001441 0.000000163 -0.000000391 26 6 0.000000286 0.000000620 0.000000192 27 6 0.000000963 0.000002257 0.000000833 28 6 0.000001135 0.000002796 0.000001090 29 6 0.000000653 0.000001863 0.000000680 30 6 -0.000000246 0.000000279 0.000000227 31 6 -0.000000338 -0.000000355 0.000000051 32 1 -0.000004047 0.000004189 0.000003323 33 1 -0.000003456 0.000001310 0.000001711 34 1 0.000000705 0.000000841 0.000000189 35 1 0.000000329 -0.000002459 -0.000001302 36 1 -0.000000261 -0.000004835 -0.000002306 37 1 -0.000000894 -0.000003428 -0.000001412 38 1 -0.000000570 -0.000002091 -0.000000839 39 1 0.000002341 0.000002109 0.000000321 40 1 0.000002038 0.000000750 -0.000000278 41 1 0.000001492 0.000003048 0.000001007 42 1 0.000000727 0.000002361 0.000000925 43 1 -0.000000739 -0.000000506 -0.000000048 44 1 -0.000002593 -0.000001258 0.000000178 45 1 -0.000002157 -0.000000839 0.000000258 46 1 0.000003410 -0.000000190 -0.000001173 47 1 0.000003476 -0.000002260 -0.000002196 48 1 0.000003100 -0.000000765 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004835 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000045 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= -1.32D-11 DEPred=-1.70D-11 R= 7.77D-01 Trust test= 7.77D-01 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.31417121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 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0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000028 0.000004 NO Predicted change in Energy=-1.670534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963159 7.935193 6.652516 2 9 0 -2.032124 10.792573 2.892830 3 9 0 2.331532 9.568306 -0.072464 4 8 0 1.107686 8.410894 4.417655 5 7 0 1.139593 11.153869 5.063908 6 7 0 2.169585 10.877929 5.888375 7 7 0 2.735987 12.511854 4.433114 8 7 0 -0.479089 7.355685 6.488459 9 7 0 3.707051 4.240150 12.055728 10 6 0 3.099827 11.716736 5.474178 11 6 0 1.497556 12.123469 4.200600 12 6 0 -0.086623 10.387391 5.130823 13 6 0 -0.046796 9.169964 4.171861 14 6 0 -1.327758 8.298845 4.358225 15 6 0 -1.293949 7.069432 3.440519 16 6 0 -1.458092 7.853053 5.791284 17 6 0 -2.195125 7.250820 8.028185 18 6 0 -0.874516 7.014108 7.766942 19 6 0 2.935990 4.712633 11.333150 20 6 0 0.108776 6.431313 8.698233 21 6 0 -0.140776 6.387430 10.075638 22 6 0 0.780816 5.822364 10.942781 23 6 0 1.975719 5.298439 10.436274 24 6 0 2.241148 5.346108 9.063887 25 6 0 1.310399 5.910238 8.204077 26 6 0 0.049445 9.668486 2.734891 27 6 0 1.164454 9.370396 1.952910 28 6 0 1.249241 9.868022 0.661422 29 6 0 0.262428 10.663476 0.101312 30 6 0 -0.854619 10.967652 0.872853 31 6 0 -0.938853 10.468365 2.161508 32 1 0 4.072601 11.761380 5.942247 33 1 0 0.829896 12.506540 3.440783 34 1 0 1.008737 8.009122 5.298373 35 1 0 -2.196729 8.914565 4.111024 36 1 0 -2.751922 7.043178 8.929639 37 1 0 -1.053418 6.814261 10.477927 38 1 0 0.587615 5.791366 12.009055 39 1 0 3.170255 4.940163 8.680025 40 1 0 1.505428 5.945586 7.138534 41 1 0 1.961433 8.760580 2.358347 42 1 0 0.373061 11.032134 -0.911280 43 1 0 -1.659548 11.585390 0.492325 44 1 0 -0.930276 11.037352 4.891351 45 1 0 -0.179721 10.045058 6.163222 46 1 0 -0.401028 6.477161 3.649886 47 1 0 -2.177306 6.448391 3.604673 48 1 0 -1.274189 7.375588 2.392156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813178 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668262 4.225624 4.795683 0.000000 5 N 5.451250 3.860558 5.506091 2.818257 0.000000 6 N 5.965624 5.160905 6.105157 3.062175 1.347877 7 N 7.638838 5.297480 5.397063 4.412424 2.188721 8 N 2.556041 5.210822 7.472684 2.814170 4.367571 9 N 9.345574 12.642432 13.318196 9.082509 10.162524 10 C 7.242123 5.818450 5.997605 4.001683 2.080302 11 C 6.591777 3.992517 5.048114 3.739295 1.346685 12 C 4.074713 2.992952 5.795909 2.416924 1.447609 13 C 4.022870 2.865364 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884976 2.438744 3.838876 15 C 3.721925 3.834924 5.632897 2.919274 5.023957 16 C 1.735999 4.167892 7.189359 2.963319 4.262913 17 C 1.717763 6.240389 9.564616 5.028942 5.927991 18 C 2.540230 6.274856 8.846409 4.134955 5.338600 19 C 8.191043 11.527655 12.410921 8.052571 9.166240 20 C 3.985398 7.570122 9.576351 4.820779 6.047598 21 C 4.698849 8.635694 10.918528 6.137250 7.033898 22 C 6.073530 9.870021 11.737650 7.027418 7.944483 23 C 6.757352 10.156370 11.348654 6.831151 7.990462 24 C 6.293083 9.273984 10.065190 5.680240 7.137461 25 C 4.977056 7.951038 9.106334 4.542176 6.114369 26 C 5.237162 2.370959 3.619282 2.352256 2.969697 27 C 6.417421 3.622727 2.345928 2.645531 3.586042 28 C 7.574519 4.074474 1.341556 4.031445 4.587734 29 C 7.795268 3.615827 2.347506 4.941599 5.063325 30 C 6.859027 2.344670 3.606016 4.790957 4.645051 31 C 5.539308 1.354691 4.061545 3.675828 3.635076 32 H 8.040280 6.892402 6.634579 4.726612 3.121391 33 H 6.752756 3.380694 4.819858 4.219688 2.135455 34 H 4.197038 4.772953 5.746889 0.973076 3.156189 35 H 2.829446 2.244550 6.199524 3.356615 4.129590 36 H 2.454710 7.142768 10.642163 6.093047 6.854601 37 H 4.420110 8.620820 11.417242 6.629216 7.276888 38 H 6.774695 10.722903 12.777700 8.047468 8.791825 39 H 7.120377 9.736893 9.936259 5.870942 7.470611 40 H 4.915589 7.350752 8.112030 3.693118 5.618195 41 H 6.585799 4.512556 2.588095 2.256527 3.704499 42 H 8.827934 4.507057 2.584959 5.983989 6.025385 43 H 7.278137 2.555346 4.507364 5.757015 5.377803 44 H 4.105814 2.295228 6.118574 3.357970 2.080315 45 H 3.526821 3.832185 6.739248 2.715680 2.044149 46 H 4.207868 4.675082 5.556793 2.570021 5.122945 47 H 3.481019 4.404511 6.601880 3.911972 5.939083 48 H 4.616973 3.535665 4.887083 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447672 6.414611 0.000000 9 N 9.190221 11.290186 7.630518 0.000000 10 C 1.319282 1.359562 5.732031 9.979222 0.000000 11 C 2.202630 1.318566 5.645634 11.345996 2.086793 12 C 2.430018 3.601010 3.344913 10.006740 3.469656 13 C 3.282669 4.356646 2.974074 10.027452 4.252448 14 C 4.607000 5.853980 2.479453 10.053549 5.703581 15 C 5.700239 6.844384 3.167946 10.355514 6.711071 16 C 4.724336 6.413997 1.300721 8.886790 5.983580 17 C 6.065098 8.057226 2.307928 7.753768 7.382674 18 C 5.265423 7.373964 1.381142 6.861435 6.570150 19 C 8.260982 10.415294 6.489955 1.157538 9.133009 20 C 5.649304 7.878227 2.466404 5.387166 6.875799 21 C 6.560147 8.810359 3.730928 4.830874 7.750900 22 C 7.282475 9.536652 4.876414 3.507835 8.368217 23 C 7.200811 9.415376 5.083658 2.596174 8.190272 24 C 6.378875 8.546160 4.250991 3.510431 7.362625 25 C 5.547850 7.735232 2.869657 4.834082 6.661068 26 C 3.987757 4.264529 4.440458 11.389597 4.582996 27 C 4.332532 4.299987 5.227954 11.612543 4.652990 28 C 5.402591 4.840033 6.576726 12.943878 5.477685 29 C 6.096994 5.319727 7.230973 14.001164 6.166675 30 C 5.857416 5.287009 6.687478 13.824790 6.113179 31 C 4.870285 4.779173 5.350016 12.580568 5.370582 32 H 2.098774 2.151100 6.358174 9.699339 1.080449 33 H 3.230766 2.148938 6.126425 12.281226 3.148186 34 H 3.150512 4.899660 2.014178 8.194381 4.260278 35 H 5.106709 6.113585 3.321535 10.946374 6.145231 36 H 6.940882 8.957807 3.350043 7.703748 8.247747 37 H 6.925687 9.130276 4.066798 5.637160 8.143784 38 H 8.114091 10.352553 5.836259 3.484154 9.172013 39 H 6.637147 8.692258 4.894428 3.489060 7.496957 40 H 5.131473 7.207597 2.519779 5.651058 6.214367 41 H 4.121601 4.356220 4.998771 10.840695 4.443333 42 H 7.034671 6.027897 8.306539 15.012989 6.976963 43 H 6.654331 5.975690 7.432194 14.712757 6.891136 44 H 3.260156 3.978143 4.038440 10.910319 4.128315 45 H 2.507679 4.192817 2.725459 9.139233 3.744960 46 H 5.566475 6.846300 2.972439 9.619704 6.560272 47 H 6.612985 7.848080 3.467470 10.531967 7.687565 48 H 6.029057 6.828488 4.172803 11.314962 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333023 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823531 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956350 2.519632 1.506444 2.483365 17 C 7.213114 4.762202 4.813489 3.913986 4.678857 18 C 6.667164 4.353037 4.272873 3.670875 4.347059 19 C 10.385704 8.933528 8.947004 8.926927 9.259617 20 C 7.386342 5.330586 5.292679 4.938317 5.478904 21 C 8.372714 6.360332 6.527321 6.144204 6.769028 22 C 9.256060 7.441154 7.598469 7.344073 7.883132 23 C 9.257068 7.635345 7.636893 7.540429 7.922609 24 C 8.374790 6.804561 6.617287 6.602954 6.862145 25 C 7.393720 5.607269 5.359716 5.239837 5.551382 26 C 3.205038 2.505160 1.524030 2.531367 3.009601 27 C 3.569661 3.563510 2.535950 3.625587 3.681190 28 C 4.204104 4.693594 3.806596 4.771749 4.692898 29 C 4.523415 5.049162 4.346902 5.122644 5.146820 30 C 4.235863 4.365412 3.842878 4.415225 4.688500 31 C 3.582368 3.090257 2.554042 3.111853 3.648932 32 H 3.129744 4.454817 5.178719 6.607734 7.554659 33 H 1.081590 2.861300 3.526444 4.816832 5.837196 34 H 4.286246 2.623748 1.931511 2.535158 3.104353 35 H 4.894163 2.767987 2.165905 1.093312 2.160812 36 H 8.138257 5.720016 5.871744 4.950027 5.679508 37 H 8.608135 6.503343 6.806548 6.303174 7.046140 38 H 10.094329 8.299886 8.557979 8.275947 8.865300 39 H 8.629198 7.271615 6.968800 7.084548 7.205230 40 H 6.840888 5.127880 4.648350 4.614638 4.772301 41 H 3.862396 3.811518 2.736678 3.877046 3.824733 42 H 5.346665 6.093768 5.429759 6.175058 6.117196 43 H 4.899810 5.042316 4.687668 5.084943 5.405495 44 H 2.747936 1.091580 2.187543 2.818091 4.240467 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982366 4.193080 2.765705 2.163124 1.091755 47 H 6.787213 4.713365 3.502533 2.171118 1.092227 48 H 5.787522 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757232 2.486659 3.723963 1.399860 26 C 3.861347 6.237160 5.763762 10.335505 6.785592 27 C 4.890112 7.258674 6.596397 10.621770 7.433172 28 C 6.140459 8.542986 7.946293 11.971171 8.814871 29 C 6.575290 8.973355 8.565769 12.989020 9.583416 30 C 5.852851 8.173774 7.947286 12.763690 9.096322 31 C 4.503858 6.807990 6.584597 11.500516 7.753972 32 H 6.773948 7.998792 7.095073 8.946427 7.191452 33 H 5.693390 7.603789 7.196352 11.290265 8.066547 34 H 2.520430 4.276871 3.260448 7.141405 3.854667 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817414 2.737757 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184768 5.878038 4.636286 2.673148 3.405366 40 H 3.773058 4.023581 2.683425 4.600162 2.149239 41 H 4.929687 7.190509 6.351824 9.893570 7.003712 42 H 7.640945 10.040317 9.644299 14.015376 10.657398 43 H 6.484588 8.710024 8.627452 13.633680 9.850299 44 H 3.350855 5.077145 4.945566 9.820736 6.065276 45 H 2.564655 3.917615 3.498759 8.054226 4.423648 46 H 2.756093 4.794459 4.178833 8.560478 5.074230 47 H 2.696593 4.495739 4.397929 9.428044 5.583083 48 H 3.437422 5.712138 5.401734 10.235151 6.524635 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093790 9.061961 7.971368 6.754734 27 C 8.751024 9.672305 9.444916 8.241369 7.146404 28 C 10.132825 11.058622 10.814647 9.593384 8.518183 29 C 10.859757 11.884550 11.769894 10.607426 9.452318 30 C 10.304332 11.425939 11.472131 10.405699 9.165783 31 C 8.940046 10.082328 10.183055 9.164757 7.896094 32 H 7.982281 8.432858 8.146337 7.365770 6.854305 33 H 9.077831 10.047915 10.109724 9.213182 8.150525 34 H 5.174314 6.057491 5.889047 4.773843 3.597141 35 H 6.796321 8.068481 8.396099 7.547152 6.170820 36 H 2.925988 4.245394 5.259720 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343124 9.149835 8.788602 7.530016 6.536120 42 H 11.939417 12.954796 12.814474 11.632911 10.497722 43 H 11.007513 12.181127 12.313530 11.296714 10.024921 44 H 7.008703 8.169684 8.492709 7.736812 6.502467 45 H 5.356002 6.449648 6.740570 6.029478 4.845853 46 H 6.431646 7.416996 7.286519 6.129583 4.898065 47 H 6.784141 7.936638 8.077176 7.109205 5.797259 48 H 7.829239 8.930215 8.921002 7.809506 6.527310 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554558 5.485338 6.280388 7.059697 7.113807 33 H 3.026869 3.487276 3.855188 3.856289 3.435117 34 H 3.200808 3.615168 5.001467 5.883198 5.640056 35 H 2.739970 4.020297 4.968254 5.018359 4.062287 36 H 7.287990 8.332388 9.610019 10.006608 9.160407 37 H 8.325714 9.172170 10.535249 11.145494 10.466500 38 H 10.066369 10.689633 12.075829 12.870024 12.364827 39 H 8.212254 8.300860 9.605836 10.714760 10.652801 40 H 5.947431 6.223847 7.576550 8.563061 8.369571 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899992 4.950434 4.019814 45 H 3.456556 4.470873 5.687098 6.109394 5.412455 46 H 3.350328 3.701523 4.811678 5.527909 5.299261 47 H 4.010481 4.736433 5.665494 5.999398 5.443901 48 H 2.669617 3.181065 3.946563 4.291778 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409411 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886847 4.869230 0.000000 35 H 2.792340 7.124762 4.744678 3.536190 0.000000 36 H 7.799149 8.818166 8.532601 5.316173 5.198978 37 H 9.084516 8.445262 9.245016 5.701575 6.801169 38 H 11.008115 9.197410 10.888873 7.080185 8.937887 39 H 9.483504 7.405313 9.496157 5.052349 8.091734 40 H 7.155475 6.468766 7.561470 2.809105 5.629087 41 H 3.371488 5.128954 4.060081 3.180578 4.515075 42 H 3.388359 7.822354 4.617686 6.935596 6.025899 43 H 2.133850 7.911393 3.967272 6.558013 4.529553 44 H 2.788524 5.163078 2.713092 3.618787 2.592110 45 H 4.095020 4.590951 3.806560 2.511062 3.091578 46 H 4.293510 7.293232 6.157297 2.655532 3.062373 47 H 4.447098 8.529563 6.765449 3.931333 2.517695 48 H 3.119441 7.773447 5.643887 3.749562 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877222 10.190180 7.484681 5.566176 42 H 11.068919 12.228628 13.944416 11.701690 9.589303 43 H 9.644336 11.083470 13.086463 11.598468 9.273432 44 H 5.964863 7.004249 8.971403 8.267051 6.075242 45 H 4.824994 5.460593 7.270245 6.604286 4.538351 46 H 5.807139 6.867416 8.445320 6.357572 4.010961 47 H 5.388805 6.974139 8.871872 7.525315 5.128695 48 H 6.710654 8.108239 9.922743 8.075994 5.683245 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947204 4.492617 0.000000 45 H 4.550989 7.164389 6.059833 1.779224 0.000000 46 H 3.530339 6.492398 6.135802 4.755700 4.369866 47 H 4.901908 6.921626 6.028560 4.926377 4.844847 48 H 3.519743 5.195811 4.634683 4.446658 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925023539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000039 0.000012 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3092 1478. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000336 -0.000004228 -0.000002090 2 9 -0.000001213 -0.000001803 -0.000000561 3 9 0.000001875 0.000004323 0.000001604 4 8 0.000000779 0.000001318 0.000000247 5 7 -0.000002647 0.000000950 0.000001422 6 7 -0.000003056 0.000001879 0.000001976 7 7 -0.000004284 0.000003462 0.000003070 8 7 0.000000897 -0.000001311 -0.000000410 9 7 0.000001301 0.000001543 0.000000487 10 6 -0.000003675 0.000002971 0.000002409 11 6 -0.000003369 0.000001867 0.000001868 12 6 -0.000001936 -0.000000189 0.000000518 13 6 0.000000051 -0.000000252 0.000000322 14 6 0.000000861 -0.000001461 -0.000001159 15 6 0.000002763 -0.000001172 -0.000001449 16 6 0.000000720 -0.000002272 -0.000001198 17 6 0.000000134 -0.000004024 -0.000001965 18 6 0.000000535 -0.000002139 -0.000001575 19 6 0.000000928 0.000000880 -0.000000047 20 6 0.000000447 -0.000001412 -0.000000854 21 6 -0.000000234 -0.000002190 -0.000001101 22 6 -0.000000110 -0.000001439 -0.000000647 23 6 0.000001030 0.000000078 -0.000000199 24 6 0.000001669 0.000000921 -0.000000168 25 6 0.000001491 0.000000115 -0.000000431 26 6 0.000000160 0.000000720 0.000000392 27 6 0.000001255 0.000002141 0.000000663 28 6 0.000001273 0.000002888 0.000000758 29 6 0.000000424 0.000001856 0.000000881 30 6 -0.000000078 0.000000263 0.000000180 31 6 -0.000000557 -0.000000000 -0.000000347 32 1 -0.000004040 0.000004136 0.000003311 33 1 -0.000003496 0.000001318 0.000001744 34 1 0.000000629 0.000000847 0.000000179 35 1 0.000000284 -0.000002428 -0.000001311 36 1 -0.000000268 -0.000004861 -0.000002334 37 1 -0.000000845 -0.000003472 -0.000001420 38 1 -0.000000588 -0.000002095 -0.000000798 39 1 0.000002349 0.000002148 0.000000326 40 1 0.000002049 0.000000756 -0.000000204 41 1 0.000001532 0.000002934 0.000001091 42 1 0.000000749 0.000002342 0.000000984 43 1 -0.000000656 -0.000000543 0.000000029 44 1 -0.000002643 -0.000001291 0.000000201 45 1 -0.000002244 -0.000000895 0.000000314 46 1 0.000003502 -0.000000223 -0.000001127 47 1 0.000003506 -0.000002214 -0.000002190 48 1 0.000003081 -0.000000743 -0.000001392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004861 RMS 0.000001842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000114 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=-1.67D-11 R=-3.81D-01 Trust test=-3.81D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.47691456D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29384 0.70616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 -0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 0.00000 -0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 0.00000 -0.00000 1.92697 A13 2.14274 0.00000 -0.00000 0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 0.00000 -0.00000 1.94491 A16 1.90632 0.00000 -0.00000 0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 -0.00000 0.00000 1.85667 A18 1.93023 0.00000 -0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 -0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 -0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 -0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 -0.00000 0.00000 1.92140 A25 1.90497 0.00000 -0.00000 0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 0.00000 1.89791 A38 1.89467 0.00000 -0.00000 0.00000 -0.00000 1.89467 A39 1.98747 0.00000 0.00000 -0.00000 0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 -0.00000 0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 0.00000 0.00000 -0.00000 0.00000 2.08113 A51 2.10560 0.00000 -0.00000 0.00000 -0.00000 2.10560 A52 2.09702 0.00000 -0.00000 0.00000 -0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 0.00000 2.08040 A54 2.08741 -0.00000 -0.00000 0.00000 -0.00000 2.08741 A55 2.10433 0.00000 -0.00000 0.00000 0.00000 2.10433 A56 2.09140 0.00000 0.00000 -0.00000 0.00000 2.09140 A57 2.09057 -0.00000 -0.00000 0.00000 -0.00000 2.09057 A58 2.09316 0.00000 -0.00000 0.00000 -0.00000 2.09316 A59 2.09945 0.00000 0.00000 -0.00000 0.00000 2.09945 A60 2.08838 -0.00000 -0.00000 0.00000 -0.00000 2.08838 A61 2.09128 0.00000 0.00000 -0.00000 0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 -0.00000 0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 -0.00000 -0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 0.00000 2.08816 A70 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 -0.00000 -0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 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0.00000 -0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 -0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 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 0.000020 0.000004 NO Predicted change in Energy=-4.760697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963171 7.935156 6.652501 2 9 0 -2.032118 10.792586 2.892842 3 9 0 2.331524 9.568307 -0.072469 4 8 0 1.107682 8.410877 4.417645 5 7 0 1.139606 11.153853 5.063908 6 7 0 2.169610 10.877898 5.888356 7 7 0 2.735992 12.511848 4.433115 8 7 0 -0.479091 7.355688 6.488459 9 7 0 3.707058 4.240195 12.055745 10 6 0 3.099847 11.716710 5.474159 11 6 0 1.497557 12.123469 4.200613 12 6 0 -0.086612 10.387378 5.130829 13 6 0 -0.046796 9.169956 4.171860 14 6 0 -1.327762 8.298845 4.358223 15 6 0 -1.293963 7.069436 3.440510 16 6 0 -1.458097 7.853045 5.791280 17 6 0 -2.195136 7.250786 8.028172 18 6 0 -0.874521 7.014098 7.766936 19 6 0 2.935995 4.712668 11.333163 20 6 0 0.108773 6.431313 8.698232 21 6 0 -0.140786 6.387427 10.075636 22 6 0 0.780809 5.822372 10.942783 23 6 0 1.975721 5.298462 10.436282 24 6 0 2.241157 5.346135 9.063897 25 6 0 1.310405 5.910253 8.204082 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164450 9.370394 1.952907 28 6 0 1.249237 9.868026 0.661422 29 6 0 0.262427 10.663489 0.101319 30 6 0 -0.854615 10.967669 0.872864 31 6 0 -0.938849 10.468375 2.161516 32 1 0 4.072628 11.761343 5.942214 33 1 0 0.829886 12.506554 3.440813 34 1 0 1.008737 8.009109 5.298366 35 1 0 -2.196731 8.914572 4.111027 36 1 0 -2.751936 7.043131 8.929621 37 1 0 -1.053435 6.814247 10.477921 38 1 0 0.587603 5.791371 12.009056 39 1 0 3.170271 4.940201 8.680039 40 1 0 1.505439 5.945604 7.138539 41 1 0 1.961425 8.760570 2.358339 42 1 0 0.373060 11.032152 -0.911272 43 1 0 -1.659541 11.585414 0.492341 44 1 0 -0.930265 11.037343 4.891366 45 1 0 -0.179705 10.045040 6.163227 46 1 0 -0.401045 6.477160 3.649871 47 1 0 -2.177323 6.448399 3.604663 48 1 0 -1.274205 7.375598 2.392148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813191 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668269 4.225625 4.795681 0.000000 5 N 5.451276 3.860553 5.506087 2.818261 0.000000 6 N 5.965659 5.160900 6.105135 3.062168 1.347877 7 N 7.638864 5.297468 5.397066 4.412437 2.188721 8 N 2.556041 5.210818 7.472684 2.814168 4.367560 9 N 9.345573 12.642419 13.318199 9.082506 10.162493 10 C 7.242156 5.818441 5.997586 4.001684 2.080302 11 C 6.591798 3.992507 5.048127 3.739310 1.346685 12 C 4.074736 2.992954 5.795909 2.416925 1.447609 13 C 4.022880 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438744 3.838876 15 C 3.721910 3.834926 5.632897 2.919273 5.023957 16 C 1.735999 4.167894 7.189360 2.963321 4.262917 17 C 1.717763 6.240395 9.564618 5.028948 5.928009 18 C 2.540231 6.274854 8.846410 4.134957 5.338599 19 C 8.191043 11.527643 12.410924 8.052568 9.166211 20 C 3.985398 7.570116 9.576353 4.820779 6.047587 21 C 4.698848 8.635687 10.918532 6.137253 7.033892 22 C 6.073530 9.870012 11.737654 7.027420 7.944469 23 C 6.757352 10.156360 11.348657 6.831150 7.990437 24 C 6.293083 9.273976 10.065191 5.680235 7.137431 25 C 4.977056 7.951031 9.106335 4.542171 6.114344 26 C 5.237169 2.370959 3.619282 2.352255 2.969693 27 C 6.417425 3.622727 2.345928 2.645530 3.586038 28 C 7.574523 4.074474 1.341556 4.031443 4.587729 29 C 7.795273 3.615827 2.347506 4.941598 5.063319 30 C 6.859034 2.344670 3.606016 4.790957 4.645044 31 C 5.539316 1.354691 4.061545 3.675828 3.635071 32 H 8.040316 6.892392 6.634551 4.726609 3.121391 33 H 6.752770 3.380683 4.819892 4.219709 2.135455 34 H 4.197047 4.772954 5.746888 0.973076 3.156187 35 H 2.829448 2.244552 6.199524 3.356615 4.129589 36 H 2.454710 7.142776 10.642165 6.093053 6.854624 37 H 4.420109 8.620813 11.417246 6.629222 7.276890 38 H 6.774695 10.722893 12.777705 8.047472 8.791814 39 H 7.120377 9.736883 9.936259 5.870934 7.470573 40 H 4.915590 7.350747 8.112030 3.693108 5.618165 41 H 6.585802 4.512556 2.588095 2.256525 3.704497 42 H 8.827938 4.507056 2.584959 5.983988 6.025379 43 H 7.278145 2.555346 4.507364 5.757015 5.377796 44 H 4.105834 2.295231 6.118577 3.357970 2.080315 45 H 3.526852 3.832190 6.739247 2.715679 2.044150 46 H 4.207854 4.675083 5.556792 2.570019 5.122945 47 H 3.480994 4.404513 6.601880 3.911971 5.939084 48 H 4.616960 3.535666 4.887084 3.293604 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447663 6.414607 0.000000 9 N 9.190187 11.290159 7.630519 0.000000 10 C 1.319282 1.359562 5.732025 9.979191 0.000000 11 C 2.202630 1.318566 5.645627 11.345968 2.086793 12 C 2.430019 3.601009 3.344898 10.006710 3.469656 13 C 3.282663 4.356650 2.974068 10.027443 4.252446 14 C 4.606998 5.853982 2.479454 10.053552 5.703581 15 C 5.700234 6.844388 3.167957 10.355535 6.711069 16 C 4.724342 6.414003 1.300721 8.886790 5.983588 17 C 6.065126 8.057247 2.307928 7.753767 7.382702 18 C 5.265430 7.373970 1.381142 6.861435 6.570159 19 C 8.260952 10.415271 6.489955 1.157538 9.132983 20 C 5.649298 7.878223 2.466404 5.387166 6.875797 21 C 6.560150 8.810359 3.730927 4.830874 7.750906 22 C 7.282468 9.536645 4.876414 3.507834 8.368214 23 C 7.200787 9.415358 5.083659 2.596174 8.190252 24 C 6.378839 8.546136 4.250992 3.510431 7.362594 25 C 5.547821 7.735215 2.869659 4.834082 6.661045 26 C 3.987744 4.264528 4.440456 11.389591 4.582985 27 C 4.332513 4.299990 5.227953 11.612542 4.652975 28 C 5.402571 4.840032 6.576726 12.943878 5.477667 29 C 6.096976 5.319719 7.230972 14.001161 6.166655 30 C 5.857402 5.286997 6.687476 13.824782 6.113162 31 C 4.870274 4.779164 5.350013 12.580559 5.370569 32 H 2.098774 2.151100 6.358170 9.699308 1.080449 33 H 3.230766 2.148938 6.126417 12.281200 3.148186 34 H 3.150502 4.899666 2.014178 8.194377 4.260276 35 H 5.106709 6.113583 3.321533 10.946372 6.145229 36 H 6.940918 8.957833 3.350043 7.703746 8.247782 37 H 6.925704 9.130284 4.066797 5.637160 8.143802 38 H 8.114090 10.352548 5.836259 3.484154 9.172016 39 H 6.637097 8.692226 4.894430 3.489060 7.496912 40 H 5.131432 7.207575 2.519782 5.651058 6.214335 41 H 4.121582 4.356230 4.998770 10.840697 4.443321 42 H 7.034652 6.027887 8.306538 15.012986 6.976942 43 H 6.654318 5.975675 7.432191 14.712747 6.891119 44 H 3.260158 3.978139 4.038422 10.910285 4.128315 45 H 2.507685 4.192817 2.725440 9.139197 3.744963 46 H 5.566469 6.846308 2.972454 9.619731 6.560271 47 H 6.612982 7.848083 3.467483 10.531994 7.687564 48 H 6.029049 6.828491 4.172812 11.314983 6.890310 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431632 2.956351 2.519632 1.506445 2.483365 17 C 7.213128 4.762214 4.813494 3.913986 4.678851 18 C 6.667165 4.353032 4.272872 3.670876 4.347063 19 C 10.385679 8.933500 8.946995 8.926929 9.259637 20 C 7.386334 5.330571 5.292675 4.938318 5.478915 21 C 8.372708 6.360319 6.527318 6.144204 6.769037 22 C 9.256047 7.441136 7.598464 7.344074 7.883144 23 C 9.257047 7.635320 7.636886 7.540431 7.922627 24 C 8.374767 6.804533 6.617278 6.602957 6.862166 25 C 7.393702 5.607244 5.359708 5.239840 5.551402 26 C 3.205043 2.505160 1.524030 2.531367 3.009602 27 C 3.569673 3.563509 2.535950 3.625587 3.681190 28 C 4.204113 4.693594 3.806596 4.771750 4.692899 29 C 4.523417 5.049162 4.346903 5.122644 5.146821 30 C 4.235859 4.365413 3.842879 4.415226 4.688501 31 C 3.582364 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178715 6.607733 7.554655 33 H 1.081590 2.861299 3.526455 4.816836 5.837207 34 H 4.286253 2.623742 1.931510 2.535161 3.104358 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138276 5.720031 5.871751 4.950027 5.679499 37 H 8.608134 6.503337 6.806548 6.303173 7.046143 38 H 10.094318 8.299870 8.557975 8.275947 8.865310 39 H 8.629169 7.271582 6.968789 7.084552 7.205255 40 H 6.840868 5.127853 4.648340 4.614643 4.772324 41 H 3.862413 3.811517 2.736678 3.877045 3.824733 42 H 5.346666 6.093769 5.429759 6.175058 6.117196 43 H 4.899801 5.042317 4.687669 5.084944 5.405497 44 H 2.747931 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982375 4.193079 2.765704 2.163124 1.091755 47 H 6.787217 4.713366 3.502532 2.171118 1.092226 48 H 5.787529 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764526 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763762 10.335500 6.785589 27 C 4.890113 7.258677 6.596398 10.621769 7.433172 28 C 6.140460 8.542989 7.946294 11.971170 8.814872 29 C 6.575291 8.973358 8.565769 12.989017 9.583415 30 C 5.852852 8.173778 7.947286 12.763683 9.096319 31 C 4.503860 6.807994 6.584596 11.500508 7.753969 32 H 6.773957 7.998825 7.095085 8.946401 7.191453 33 H 5.693391 7.603796 7.196348 11.290241 8.066536 34 H 2.520434 4.276879 3.260452 7.141402 3.854668 35 H 2.120298 4.255844 4.327321 9.806126 5.703013 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737758 2.724222 4.589512 2.159782 38 H 6.862662 5.071584 4.650640 2.671212 3.405930 39 H 6.184770 5.878038 4.636286 2.673148 3.405366 40 H 3.773061 4.023581 2.683426 4.600162 2.149240 41 H 4.929687 7.190511 6.351825 9.893572 7.003713 42 H 7.640946 10.040320 9.644300 14.015374 10.657398 43 H 6.484589 8.710029 8.627451 13.633671 9.850296 44 H 3.350852 5.077151 4.945555 9.820704 6.065257 45 H 2.564659 3.917632 3.498752 8.054192 4.423629 46 H 2.756094 4.794453 4.178840 8.560504 5.074245 47 H 2.696592 4.495728 4.397934 9.428069 5.583097 48 H 3.437422 5.712132 5.401738 10.235171 6.524645 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093787 9.061956 7.971363 6.754729 27 C 8.751026 9.672306 9.444916 8.241367 7.146402 28 C 10.132826 11.058623 10.814647 9.593383 8.518182 29 C 10.859756 11.884548 11.769892 10.607424 9.452316 30 C 10.304328 11.425934 11.472126 10.405694 9.165780 31 C 8.940042 10.082323 10.183048 9.164750 7.896089 32 H 7.982293 8.432861 8.146318 7.365738 6.854282 33 H 9.077819 10.047898 10.109704 9.213163 8.150510 34 H 5.174318 6.057493 5.889045 4.773836 3.597136 35 H 6.796317 8.068478 8.396097 7.547152 6.170820 36 H 2.925988 4.245393 5.259718 5.275301 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343127 9.149839 8.788604 7.530015 6.536119 42 H 11.939416 12.954794 12.814472 11.632909 10.497721 43 H 11.007507 12.181120 12.313523 11.296708 10.024917 44 H 7.008684 8.169660 8.492680 7.736781 6.502441 45 H 5.355987 6.449625 6.740539 6.029442 4.845821 46 H 6.431659 7.417014 7.286543 6.129610 4.898089 47 H 6.784150 7.936653 8.077199 7.109232 5.797284 48 H 7.829247 8.930227 8.921020 7.809528 6.527328 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485317 6.280363 7.059672 7.113786 33 H 3.026885 3.487305 3.855217 3.856309 3.435123 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739970 4.020297 4.968254 5.018360 4.062288 36 H 7.287995 8.332392 9.610022 10.006613 9.160412 37 H 8.325713 9.172173 10.535251 11.145493 10.466497 38 H 10.066367 10.689634 12.075830 12.870023 12.364822 39 H 8.212247 8.300857 9.605834 10.714757 10.652795 40 H 5.947426 6.223844 7.576548 8.563060 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950438 4.019818 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350328 3.701522 4.811677 5.527909 5.299261 47 H 4.010482 4.736433 5.665495 5.999399 5.443903 48 H 2.669619 3.181066 3.946564 4.291779 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409395 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886843 4.869241 0.000000 35 H 2.792341 7.124760 4.744674 3.536193 0.000000 36 H 7.799155 8.818208 8.532611 5.316181 5.198979 37 H 9.084513 8.445289 9.245006 5.701582 6.801163 38 H 11.008109 9.197420 10.888855 7.080189 8.937883 39 H 9.483497 7.405262 9.496135 5.052339 8.091736 40 H 7.155471 6.468730 7.561456 2.809093 5.629090 41 H 3.371488 5.128935 4.060114 3.180577 4.515074 42 H 3.388359 7.822327 4.617704 6.935595 6.025900 43 H 2.133850 7.911373 3.967270 6.558013 4.529554 44 H 2.788527 5.163079 2.713082 3.618782 2.592108 45 H 4.095022 4.590955 3.806555 2.511055 3.091582 46 H 4.293511 7.293228 6.157312 2.655539 3.062373 47 H 4.447100 8.529561 6.765456 3.931338 2.517695 48 H 3.119443 7.773439 5.643900 3.749568 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877227 10.190185 7.484679 5.566172 42 H 11.068923 12.228627 13.944414 11.701688 9.589302 43 H 9.644342 11.083465 13.086455 11.598462 9.273430 44 H 5.964874 7.004235 8.971380 8.267017 6.075216 45 H 4.825015 5.460587 7.270225 6.604245 4.538317 46 H 5.807131 6.867423 8.445336 6.357603 4.010989 47 H 5.388790 6.974141 8.871884 7.525348 5.128725 48 H 6.710646 8.108241 9.922753 8.076020 5.683268 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530338 6.492397 6.135802 4.755698 4.369865 47 H 4.901908 6.921627 6.028563 4.926375 4.844849 48 H 3.519744 5.195811 4.634684 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926046919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000028 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1283 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1218 610. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000016 -0.000004232 -0.000002096 2 9 -0.000001196 -0.000001815 -0.000000528 3 9 0.000001982 0.000004334 0.000001506 4 8 0.000000701 0.000001270 0.000000419 5 7 -0.000002881 0.000001032 0.000001441 6 7 -0.000002977 0.000002039 0.000001945 7 7 -0.000003965 0.000003129 0.000002831 8 7 0.000000713 -0.000001341 -0.000000915 9 7 0.000001200 0.000001507 0.000000372 10 6 -0.000003741 0.000003244 0.000002740 11 6 -0.000003481 0.000001790 0.000001937 12 6 -0.000002000 -0.000000393 0.000000450 13 6 0.000000002 0.000000071 -0.000000017 14 6 0.000000901 -0.000001524 -0.000001032 15 6 0.000002850 -0.000001167 -0.000001479 16 6 0.000000613 -0.000002221 -0.000001279 17 6 0.000000008 -0.000003878 -0.000001881 18 6 0.000000448 -0.000002240 -0.000001244 19 6 0.000001110 0.000000876 0.000000148 20 6 0.000000594 -0.000001447 -0.000000888 21 6 -0.000000154 -0.000002226 -0.000001067 22 6 -0.000000051 -0.000001453 -0.000000700 23 6 0.000000870 0.000000112 -0.000000227 24 6 0.000001628 0.000000911 -0.000000138 25 6 0.000001439 0.000000151 -0.000000393 26 6 0.000000291 0.000000657 0.000000215 27 6 0.000000963 0.000002274 0.000000815 28 6 0.000001156 0.000002795 0.000001076 29 6 0.000000618 0.000001848 0.000000706 30 6 -0.000000237 0.000000294 0.000000192 31 6 -0.000000280 -0.000000354 0.000000043 32 1 -0.000004064 0.000004180 0.000003322 33 1 -0.000003475 0.000001298 0.000001700 34 1 0.000000705 0.000000851 0.000000178 35 1 0.000000321 -0.000002465 -0.000001303 36 1 -0.000000265 -0.000004844 -0.000002303 37 1 -0.000000884 -0.000003433 -0.000001410 38 1 -0.000000570 -0.000002089 -0.000000844 39 1 0.000002337 0.000002114 0.000000327 40 1 0.000002042 0.000000750 -0.000000251 41 1 0.000001489 0.000003040 0.000001006 42 1 0.000000729 0.000002363 0.000000921 43 1 -0.000000740 -0.000000505 -0.000000042 44 1 -0.000002574 -0.000001272 0.000000196 45 1 -0.000002174 -0.000000826 0.000000242 46 1 0.000003410 -0.000000191 -0.000001167 47 1 0.000003477 -0.000002249 -0.000002195 48 1 0.000003093 -0.000000767 -0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004844 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000033 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 1.82D-12 DEPred=-4.76D-11 R=-3.82D-02 Trust test=-3.82D-02 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.62294288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74892 0.25108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 -0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 -0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 -0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 R47 2.61867 0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.285724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963168 7.935166 6.652506 2 9 0 -2.032119 10.792583 2.892839 3 9 0 2.331526 9.568306 -0.072467 4 8 0 1.107683 8.410882 4.417648 5 7 0 1.139603 11.153858 5.063907 6 7 0 2.169604 10.877908 5.888360 7 7 0 2.735991 12.511850 4.433112 8 7 0 -0.479090 7.355688 6.488460 9 7 0 3.707056 4.240182 12.055741 10 6 0 3.099842 11.716718 5.474162 11 6 0 1.497557 12.123468 4.200608 12 6 0 -0.086614 10.387382 5.130828 13 6 0 -0.046796 9.169959 4.171860 14 6 0 -1.327761 8.298846 4.358224 15 6 0 -1.293960 7.069436 3.440513 16 6 0 -1.458096 7.853048 5.791282 17 6 0 -2.195133 7.250793 8.028175 18 6 0 -0.874520 7.014100 7.766938 19 6 0 2.935993 4.712658 11.333160 20 6 0 0.108773 6.431313 8.698233 21 6 0 -0.140784 6.387425 10.075637 22 6 0 0.780810 5.822367 10.942783 23 6 0 1.975720 5.298455 10.436280 24 6 0 2.241156 5.346129 9.063895 25 6 0 1.310404 5.910251 8.204081 26 6 0 0.049445 9.668487 2.734893 27 6 0 1.164451 9.370394 1.952908 28 6 0 1.249238 9.868024 0.661422 29 6 0 0.262428 10.663485 0.101317 30 6 0 -0.854616 10.967664 0.872861 31 6 0 -0.938850 10.468372 2.161514 32 1 0 4.072621 11.761355 5.942220 33 1 0 0.829888 12.506549 3.440802 34 1 0 1.008737 8.009113 5.298368 35 1 0 -2.196730 8.914571 4.111028 36 1 0 -2.751933 7.043140 8.929625 37 1 0 -1.053432 6.814247 10.477923 38 1 0 0.587604 5.791366 12.009056 39 1 0 3.170268 4.940194 8.680036 40 1 0 1.505438 5.945603 7.138539 41 1 0 1.961427 8.760573 2.358342 42 1 0 0.373061 11.032146 -0.911274 43 1 0 -1.659543 11.585407 0.492337 44 1 0 -0.930267 11.037346 4.891362 45 1 0 -0.179708 10.045046 6.163226 46 1 0 -0.401041 6.477161 3.649875 47 1 0 -2.177319 6.448398 3.604667 48 1 0 -1.274203 7.375596 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813188 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668268 4.225625 4.795681 0.000000 5 N 5.451271 3.860554 5.506087 2.818260 0.000000 6 N 5.965652 5.160902 6.105140 3.062170 1.347877 7 N 7.638858 5.297470 5.397063 4.412433 2.188721 8 N 2.556041 5.210819 7.472684 2.814169 4.367564 9 N 9.345573 12.642423 13.318199 9.082507 10.162503 10 C 7.242149 5.818443 5.997589 4.001683 2.080302 11 C 6.591794 3.992509 5.048121 3.739306 1.346685 12 C 4.074731 2.992954 5.795909 2.416925 1.447609 13 C 4.022878 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721914 3.834925 5.632897 2.919274 5.023957 16 C 1.735999 4.167894 7.189360 2.963320 4.262917 17 C 1.717763 6.240395 9.564618 5.028947 5.928007 18 C 2.540231 6.274856 8.846410 4.134957 5.338601 19 C 8.191043 11.527647 12.410923 8.052570 9.166221 20 C 3.985398 7.570119 9.576352 4.820780 6.047591 21 C 4.698848 8.635690 10.918532 6.137254 7.033897 22 C 6.073530 9.870016 11.737653 7.027420 7.944476 23 C 6.757352 10.156364 11.348656 6.831151 7.990446 24 C 6.293083 9.273978 10.065190 5.680236 7.137439 25 C 4.977056 7.951033 9.106333 4.542172 6.114351 26 C 5.237168 2.370959 3.619282 2.352255 2.969693 27 C 6.417424 3.622727 2.345928 2.645530 3.586039 28 C 7.574523 4.074474 1.341556 4.031444 4.587730 29 C 7.795272 3.615827 2.347506 4.941598 5.063319 30 C 6.859033 2.344670 3.606016 4.790957 4.645045 31 C 5.539315 1.354691 4.061545 3.675828 3.635072 32 H 8.040308 6.892394 6.634556 4.726610 3.121391 33 H 6.752767 3.380685 4.819880 4.219702 2.135455 34 H 4.197045 4.772954 5.746888 0.973076 3.156188 35 H 2.829447 2.244551 6.199524 3.356615 4.129589 36 H 2.454710 7.142775 10.642165 6.093052 6.854621 37 H 4.420109 8.620817 11.417246 6.629222 7.276894 38 H 6.774695 10.722898 12.777705 8.047473 8.791821 39 H 7.120377 9.736886 9.936258 5.870935 7.470583 40 H 4.915590 7.350748 8.112028 3.693109 5.618171 41 H 6.585801 4.512556 2.588095 2.256525 3.704496 42 H 8.827938 4.507056 2.584959 5.983988 6.025379 43 H 7.278144 2.555346 4.507364 5.757015 5.377798 44 H 4.105830 2.295231 6.118576 3.357970 2.080315 45 H 3.526846 3.832189 6.739247 2.715679 2.044150 46 H 4.207858 4.675082 5.556791 2.570019 5.122945 47 H 3.480999 4.404512 6.601881 3.911972 5.939083 48 H 4.616963 3.535665 4.887084 3.293605 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447666 6.414609 0.000000 9 N 9.190199 11.290170 7.630519 0.000000 10 C 1.319282 1.359562 5.732028 9.979202 0.000000 11 C 2.202630 1.318566 5.645629 11.345978 2.086793 12 C 2.430019 3.601009 3.344903 10.006719 3.469656 13 C 3.282665 4.356649 2.974070 10.027446 4.252446 14 C 4.606999 5.853981 2.479454 10.053551 5.703581 15 C 5.700236 6.844386 3.167955 10.355530 6.711069 16 C 4.724342 6.414002 1.300721 8.886790 5.983586 17 C 6.065122 8.057244 2.307928 7.753767 7.382698 18 C 5.265430 7.373970 1.381142 6.861435 6.570159 19 C 8.260963 10.415280 6.489955 1.157538 9.132993 20 C 5.649302 7.878226 2.466404 5.387166 6.875800 21 C 6.560153 8.810363 3.730928 4.830874 7.750909 22 C 7.282474 9.536652 4.876414 3.507835 8.368219 23 C 7.200796 9.415365 5.083659 2.596174 8.190260 24 C 6.378849 8.546143 4.250992 3.510431 7.362603 25 C 5.547829 7.735219 2.869658 4.834082 6.661052 26 C 3.987747 4.264527 4.440457 11.389593 4.582987 27 C 4.332517 4.299987 5.227954 11.612543 4.652977 28 C 5.402575 4.840030 6.576726 12.943878 5.477670 29 C 6.096980 5.319719 7.230973 14.001162 6.166659 30 C 5.857405 5.286998 6.687476 13.824785 6.113165 31 C 4.870276 4.779165 5.350014 12.580562 5.370572 32 H 2.098774 2.151100 6.358172 9.699320 1.080449 33 H 3.230766 2.148938 6.126419 12.281209 3.148186 34 H 3.150506 4.899665 2.014178 8.194379 4.260277 35 H 5.106709 6.113582 3.321534 10.946373 6.145229 36 H 6.940912 8.957830 3.350043 7.703747 8.247777 37 H 6.925705 9.130287 4.066797 5.637160 8.143803 38 H 8.114096 10.352555 5.836259 3.484154 9.172021 39 H 6.637110 8.692234 4.894429 3.489060 7.496923 40 H 5.131442 7.207579 2.519781 5.651058 6.214342 41 H 4.121586 4.356225 4.998770 10.840697 4.443323 42 H 7.034656 6.027888 8.306538 15.012987 6.976946 43 H 6.654321 5.975677 7.432192 14.712750 6.891122 44 H 3.260157 3.978141 4.038427 10.910295 4.128315 45 H 2.507683 4.192817 2.725446 9.139207 3.744963 46 H 5.566471 6.846305 2.972451 9.619725 6.560271 47 H 6.612984 7.848082 3.467480 10.531986 7.687564 48 H 6.029052 6.828490 4.172811 11.314978 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333027 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823534 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956351 2.519632 1.506445 2.483365 17 C 7.213127 4.762212 4.813493 3.913986 4.678852 18 C 6.667166 4.353034 4.272872 3.670875 4.347062 19 C 10.385688 8.933509 8.946998 8.926929 9.259632 20 C 7.386338 5.330576 5.292677 4.938318 5.478913 21 C 8.372713 6.360324 6.527320 6.144204 6.769034 22 C 9.256054 7.441143 7.598466 7.344074 7.883141 23 C 9.257055 7.635328 7.636888 7.540430 7.922622 24 C 8.374773 6.804540 6.617280 6.602957 6.862161 25 C 7.393707 5.607250 5.359710 5.239839 5.551397 26 C 3.205040 2.505160 1.524030 2.531367 3.009602 27 C 3.569667 3.563509 2.535950 3.625587 3.681190 28 C 4.204108 4.693594 3.806596 4.771750 4.692899 29 C 4.523414 5.049162 4.346903 5.122644 5.146820 30 C 4.235858 4.365413 3.842878 4.415226 4.688501 31 C 3.582363 3.090258 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178716 6.607733 7.554656 33 H 1.081590 2.861299 3.526451 4.816833 5.837202 34 H 4.286251 2.623744 1.931510 2.535161 3.104357 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138274 5.720029 5.871750 4.950027 5.679501 37 H 8.608139 6.503342 6.806549 6.303173 7.046142 38 H 10.094325 8.299877 8.557978 8.275947 8.865308 39 H 8.629175 7.271590 6.968792 7.084551 7.205249 40 H 6.840871 5.127859 4.648342 4.614641 4.772319 41 H 3.862407 3.811517 2.736678 3.877046 3.824733 42 H 5.346664 6.093769 5.429759 6.175058 6.117195 43 H 4.899802 5.042317 4.687669 5.084944 5.405496 44 H 2.747932 1.091580 2.187542 2.818089 4.240465 45 H 3.314352 1.091654 2.179216 2.761390 4.184374 46 H 5.982371 4.193079 2.765704 2.163124 1.091755 47 H 6.787215 4.713365 3.502532 2.171118 1.092226 48 H 5.787526 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763763 10.335502 6.785590 27 C 4.890113 7.258677 6.596398 10.621769 7.433172 28 C 6.140460 8.542988 7.946294 11.971171 8.814872 29 C 6.575291 8.973358 8.565770 12.989018 9.583415 30 C 5.852853 8.173777 7.947286 12.763686 9.096320 31 C 4.503860 6.807994 6.584597 11.500511 7.753971 32 H 6.773955 7.998820 7.095085 8.946412 7.191456 33 H 5.693391 7.603796 7.196350 11.290249 8.066540 34 H 2.520433 4.276878 3.260452 7.141403 3.854668 35 H 2.120299 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934538 37 H 4.817412 2.737757 2.724222 4.589512 2.159782 38 H 6.862662 5.071584 4.650640 2.671213 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773060 4.023581 2.683425 4.600162 2.149240 41 H 4.929687 7.190511 6.351825 9.893571 7.003713 42 H 7.640946 10.040319 9.644300 14.015375 10.657398 43 H 6.484590 8.710028 8.627452 13.633674 9.850297 44 H 3.350853 5.077151 4.945559 9.820713 6.065263 45 H 2.564659 3.917630 3.498755 8.054202 4.423635 46 H 2.756094 4.794454 4.178839 8.560498 5.074242 47 H 2.696592 4.495729 4.397932 9.428062 5.583092 48 H 3.437422 5.712133 5.401737 10.235166 6.524643 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093789 9.061958 7.971364 6.754730 27 C 8.751026 9.672307 9.444916 8.241367 7.146402 28 C 10.132826 11.058623 10.814647 9.593382 8.518182 29 C 10.859757 11.884550 11.769893 10.607424 9.452316 30 C 10.304330 11.425936 11.472128 10.405695 9.165781 31 C 8.940044 10.082325 10.183051 9.164752 7.896090 32 H 7.982295 8.432866 8.146327 7.365748 6.854289 33 H 9.077825 10.047906 10.109711 9.213168 8.150514 34 H 5.174318 6.057493 5.889046 4.773838 3.597137 35 H 6.796318 8.068479 8.396098 7.547152 6.170820 36 H 2.925987 4.245393 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343127 9.149838 8.788604 7.530015 6.536118 42 H 11.939417 12.954796 12.814473 11.632909 10.497721 43 H 11.007510 12.181123 12.313525 11.296709 10.024918 44 H 7.008691 8.169668 8.492688 7.736789 6.502448 45 H 5.355993 6.449633 6.740548 6.029451 4.845829 46 H 6.431656 7.417010 7.286538 6.129604 4.898084 47 H 6.784146 7.936648 8.077192 7.109225 5.797277 48 H 7.829245 8.930224 8.921016 7.809523 6.527324 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554547 5.485321 6.280368 7.059677 7.113790 33 H 3.026879 3.487295 3.855207 3.856301 3.435119 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739970 4.020298 4.968254 5.018360 4.062288 36 H 7.287995 8.332391 9.610022 10.006612 9.160412 37 H 8.325715 9.172173 10.535252 11.145495 10.466499 38 H 10.066369 10.689635 12.075831 12.870024 12.364825 39 H 8.212248 8.300857 9.605834 10.714757 10.652796 40 H 5.947426 6.223844 7.576547 8.563059 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350327 3.701521 4.811676 5.527908 5.299260 47 H 4.010481 4.736433 5.665495 5.999399 5.443903 48 H 2.669618 3.181067 3.946565 4.291779 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409398 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886845 4.869237 0.000000 35 H 2.792341 7.124760 4.744674 3.536192 0.000000 36 H 7.799155 8.818201 8.532611 5.316180 5.198979 37 H 9.084515 8.445288 9.245013 5.701581 6.801165 38 H 11.008113 9.197424 10.888864 7.080189 8.937884 39 H 9.483498 7.405275 9.496140 5.052342 8.091736 40 H 7.155471 6.468738 7.561457 2.809094 5.629089 41 H 3.371488 5.128939 4.060103 3.180576 4.515075 42 H 3.388359 7.822332 4.617697 6.935595 6.025900 43 H 2.133850 7.911377 3.967268 6.558013 4.529554 44 H 2.788526 5.163079 2.713085 3.618783 2.592108 45 H 4.095022 4.590954 3.806557 2.511057 3.091581 46 H 4.293510 7.293229 6.157306 2.655537 3.062373 47 H 4.447100 8.529561 6.765452 3.931337 2.517695 48 H 3.119442 7.773441 5.643894 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877227 10.190185 7.484678 5.566172 42 H 11.068923 12.228629 13.944416 11.701687 9.589301 43 H 9.644342 11.083468 13.086459 11.598463 9.273429 44 H 5.964873 7.004241 8.971388 8.267025 6.075221 45 H 4.825012 5.460592 7.270233 6.604255 4.538324 46 H 5.807132 6.867421 8.445332 6.357597 4.010984 47 H 5.388792 6.974138 8.871879 7.525340 5.128718 48 H 6.710647 8.108240 9.922750 8.076014 5.683263 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947208 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530337 6.492396 6.135801 4.755698 4.369866 47 H 4.901908 6.921627 6.028562 4.926375 4.844848 48 H 3.519745 5.195811 4.634683 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925275196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1631 132. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000050 -0.000004329 -0.000002139 2 9 -0.000001206 -0.000001781 -0.000000522 3 9 0.000001992 0.000004322 0.000001474 4 8 0.000000660 0.000001248 0.000000445 5 7 -0.000002887 0.000001012 0.000001451 6 7 -0.000002884 0.000001935 0.000001849 7 7 -0.000003976 0.000003132 0.000002883 8 7 0.000000717 -0.000001258 -0.000000870 9 7 0.000001217 0.000001549 0.000000397 10 6 -0.000003735 0.000003254 0.000002708 11 6 -0.000003500 0.000001942 0.000002018 12 6 -0.000002045 -0.000000434 0.000000421 13 6 -0.000000003 0.000000098 -0.000000068 14 6 0.000000914 -0.000001478 -0.000001038 15 6 0.000002856 -0.000001176 -0.000001475 16 6 0.000000674 -0.000002201 -0.000001274 17 6 0.000000040 -0.000003882 -0.000001870 18 6 0.000000470 -0.000002272 -0.000001270 19 6 0.000001221 0.000000771 0.000000239 20 6 0.000000591 -0.000001463 -0.000000884 21 6 -0.000000167 -0.000002218 -0.000001142 22 6 -0.000000160 -0.000001401 -0.000000650 23 6 0.000000831 0.000000144 -0.000000244 24 6 0.000001651 0.000000936 -0.000000288 25 6 0.000001366 0.000000178 -0.000000392 26 6 0.000000321 0.000000636 0.000000180 27 6 0.000000884 0.000002279 0.000000836 28 6 0.000001147 0.000002772 0.000001153 29 6 0.000000657 0.000001856 0.000000678 30 6 -0.000000264 0.000000334 0.000000196 31 6 -0.000000214 -0.000000436 0.000000090 32 1 -0.000004061 0.000004153 0.000003298 33 1 -0.000003493 0.000001326 0.000001741 34 1 0.000000720 0.000000849 0.000000166 35 1 0.000000319 -0.000002480 -0.000001293 36 1 -0.000000270 -0.000004851 -0.000002307 37 1 -0.000000879 -0.000003447 -0.000001405 38 1 -0.000000560 -0.000002095 -0.000000819 39 1 0.000002371 0.000002109 0.000000336 40 1 0.000002048 0.000000742 -0.000000233 41 1 0.000001473 0.000003034 0.000000984 42 1 0.000000730 0.000002377 0.000000912 43 1 -0.000000744 -0.000000478 -0.000000046 44 1 -0.000002565 -0.000001271 0.000000209 45 1 -0.000002172 -0.000000828 0.000000241 46 1 0.000003402 -0.000000193 -0.000001169 47 1 0.000003472 -0.000002252 -0.000002196 48 1 0.000003091 -0.000000766 -0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004851 RMS 0.000001837 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 0.000000052 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -1.73D-11 DEPred=-4.29D-12 R= 4.03D+00 Trust test= 4.03D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.61320025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 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-0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000033 0.000004 NO Predicted change in Energy=-2.031696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963187 7.935108 6.652481 2 9 0 -2.032109 10.792604 2.892860 3 9 0 2.331512 9.568311 -0.072476 4 8 0 1.107676 8.410854 4.417630 5 7 0 1.139622 11.153829 5.063913 6 7 0 2.169640 10.877850 5.888335 7 7 0 2.736001 12.511836 4.433125 8 7 0 -0.479094 7.355689 6.488455 9 7 0 3.707070 4.240260 12.055768 10 6 0 3.099872 11.716669 5.474142 11 6 0 1.497560 12.123466 4.200636 12 6 0 -0.086598 10.387359 5.130837 13 6 0 -0.046796 9.169945 4.171857 14 6 0 -1.327768 8.298842 4.358218 15 6 0 -1.293981 7.069440 3.440495 16 6 0 -1.458103 7.853033 5.791271 17 6 0 -2.195150 7.250745 8.028154 18 6 0 -0.874528 7.014083 7.766927 19 6 0 2.936003 4.712719 11.333180 20 6 0 0.108769 6.431315 8.698229 21 6 0 -0.140796 6.387429 10.075632 22 6 0 0.780803 5.822390 10.942786 23 6 0 1.975725 5.298495 10.436292 24 6 0 2.241168 5.346168 9.063908 25 6 0 1.310412 5.910271 8.204087 26 6 0 0.049443 9.668488 2.734894 27 6 0 1.164443 9.370392 1.952902 28 6 0 1.249230 9.868034 0.661420 29 6 0 0.262425 10.663510 0.101327 30 6 0 -0.854612 10.967693 0.872879 31 6 0 -0.938846 10.468389 2.161527 32 1 0 4.072662 11.761287 5.942180 33 1 0 0.829876 12.506572 3.440857 34 1 0 1.008737 8.009089 5.298353 35 1 0 -2.196733 8.914576 4.111029 36 1 0 -2.751952 7.043073 8.929597 37 1 0 -1.053453 6.814238 10.477911 38 1 0 0.587592 5.791389 12.009058 39 1 0 3.170290 4.940248 8.680056 40 1 0 1.505451 5.945622 7.138545 41 1 0 1.961415 8.760558 2.358326 42 1 0 0.373058 11.032180 -0.911261 43 1 0 -1.659534 11.585448 0.492364 44 1 0 -0.930249 11.037331 4.891386 45 1 0 -0.179686 10.045013 6.163233 46 1 0 -0.401066 6.477155 3.649850 47 1 0 -2.177345 6.448407 3.604648 48 1 0 -1.274224 7.375608 2.392136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813205 0.000000 3 F 8.713566 5.416022 0.000000 4 O 4.668278 4.225625 4.795679 0.000000 5 N 5.451308 3.860549 5.506084 2.818264 0.000000 6 N 5.965698 5.160895 6.105110 3.062158 1.347877 7 N 7.638895 5.297457 5.397073 4.412452 2.188721 8 N 2.556042 5.210811 7.472685 2.814166 4.367543 9 N 9.345573 12.642400 13.318206 9.082502 10.162443 10 C 7.242194 5.818432 5.997565 4.001684 2.080302 11 C 6.591824 3.992498 5.048146 3.739329 1.346686 12 C 4.074763 2.992955 5.795910 2.416926 1.447609 13 C 4.022891 2.865366 4.881537 1.403364 2.477730 14 C 2.840870 2.976948 5.884975 2.438743 3.838876 15 C 3.721892 3.834930 5.632897 2.919271 5.023957 16 C 1.736000 4.167895 7.189360 2.963322 4.262920 17 C 1.717763 6.240400 9.564621 5.028955 5.928026 18 C 2.540231 6.274850 8.846413 4.134960 5.338594 19 C 8.191042 11.527625 12.410930 8.052565 9.166166 20 C 3.985398 7.570107 9.576357 4.820780 6.047566 21 C 4.698848 8.635673 10.918536 6.137256 7.033873 22 C 6.073529 9.869996 11.737659 7.027421 7.944441 23 C 6.757352 10.156344 11.348662 6.831147 7.990398 24 C 6.293083 9.273963 10.065196 5.680228 7.137386 25 C 4.977056 7.951022 9.106338 4.542166 6.114308 26 C 5.237178 2.370959 3.619282 2.352255 2.969689 27 C 6.417430 3.622727 2.345928 2.645528 3.586035 28 C 7.574527 4.074474 1.341556 4.031442 4.587725 29 C 7.795278 3.615827 2.347506 4.941597 5.063313 30 C 6.859042 2.344670 3.606016 4.790956 4.645038 31 C 5.539326 1.354691 4.061545 3.675827 3.635065 32 H 8.040357 6.892382 6.634519 4.726605 3.121391 33 H 6.752787 3.380673 4.819937 4.219735 2.135455 34 H 4.197060 4.772954 5.746887 0.973076 3.156181 35 H 2.829450 2.244554 6.199523 3.356615 4.129589 36 H 2.454710 7.142783 10.642169 6.093061 6.854646 37 H 4.420107 8.620798 11.417249 6.629228 7.276881 38 H 6.774694 10.722875 12.777710 8.047475 8.791788 39 H 7.120378 9.736872 9.936264 5.870925 7.470522 40 H 4.915591 7.350742 8.112033 3.693098 5.618127 41 H 6.585805 4.512556 2.588095 2.256523 3.704495 42 H 8.827943 4.507056 2.584959 5.983987 6.025373 43 H 7.278154 2.555345 4.507364 5.757014 5.377790 44 H 4.105859 2.295233 6.118580 3.357970 2.080314 45 H 3.526888 3.832193 6.739245 2.715678 2.044151 46 H 4.207836 4.675086 5.556792 2.570015 5.122945 47 H 3.480965 4.404518 6.601881 3.911969 5.939084 48 H 4.616944 3.535671 4.887084 3.293601 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447646 6.414598 0.000000 9 N 9.190131 11.290111 7.630520 0.000000 10 C 1.319282 1.359561 5.732014 9.979137 0.000000 11 C 2.202630 1.318566 5.645616 11.345922 2.086793 12 C 2.430019 3.601009 3.344877 10.006668 3.469657 13 C 3.282655 4.356656 2.974061 10.027430 4.252443 14 C 4.606995 5.853985 2.479455 10.053555 5.703580 15 C 5.700226 6.844395 3.167971 10.355563 6.711066 16 C 4.724348 6.414009 1.300721 8.886791 5.983594 17 C 6.065155 8.057267 2.307928 7.753766 7.382731 18 C 5.265431 7.373970 1.381142 6.861435 6.570163 19 C 8.260901 10.415228 6.489956 1.157538 9.132935 20 C 5.649280 7.878210 2.466404 5.387166 6.875784 21 C 6.560141 8.810346 3.730926 4.830874 7.750900 22 C 7.282446 9.536623 4.876413 3.507835 8.368195 23 C 7.200744 9.415323 5.083659 2.596174 8.190213 24 C 6.378784 8.546098 4.250994 3.510432 7.362545 25 C 5.547777 7.735187 2.869661 4.834083 6.661008 26 C 3.987729 4.264529 4.440452 11.389582 4.582973 27 C 4.332491 4.299996 5.227952 11.612541 4.652959 28 C 5.402548 4.840035 6.576726 12.943878 5.477647 29 C 6.096956 5.319714 7.230971 14.001156 6.166635 30 C 5.857386 5.286987 6.687472 13.824771 6.113144 31 C 4.870261 4.779156 5.350008 12.580546 5.370555 32 H 2.098774 2.151100 6.358160 9.699251 1.080449 33 H 3.230766 2.148938 6.126406 12.281158 3.148186 34 H 3.150486 4.899672 2.014179 8.194372 4.260269 35 H 5.106709 6.113582 3.321532 10.946369 6.145228 36 H 6.940955 8.957859 3.350043 7.703744 8.247819 37 H 6.925711 9.130280 4.066794 5.637160 8.143810 38 H 8.114075 10.352527 5.836258 3.484154 9.172002 39 H 6.637027 8.692179 4.894433 3.489061 7.496848 40 H 5.131378 7.207545 2.519787 5.651059 6.214290 41 H 4.121559 4.356244 4.998771 10.840701 4.443308 42 H 7.034631 6.027881 8.306537 15.012983 6.976920 43 H 6.654304 5.975660 7.432187 14.712733 6.891101 44 H 3.260162 3.978135 4.038398 10.910237 4.128315 45 H 2.507692 4.192817 2.725413 9.139146 3.744968 46 H 5.566459 6.846318 2.972472 9.619768 6.560268 47 H 6.612977 7.848089 3.467501 10.532032 7.687562 48 H 6.029039 6.828497 4.172824 11.315011 6.890304 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333039 1.550266 0.000000 14 C 4.757632 2.549382 1.560270 0.000000 15 C 5.823547 3.914539 2.549997 1.534531 0.000000 16 C 5.431636 2.956351 2.519633 1.506445 2.483365 17 C 7.213141 4.762224 4.813500 3.913986 4.678844 18 C 6.667160 4.353021 4.272869 3.670876 4.347070 19 C 10.385638 8.933460 8.946983 8.926932 9.259663 20 C 7.386316 5.330548 5.292669 4.938319 5.478930 21 C 8.372688 6.360297 6.527312 6.144203 6.769048 22 C 9.256019 7.441107 7.598456 7.344074 7.883161 23 C 9.257012 7.635284 7.636875 7.540433 7.922650 24 C 8.374731 6.804494 6.617266 6.602962 6.862194 25 C 7.393675 5.607211 5.359698 5.239845 5.551426 26 C 3.205052 2.505160 1.524030 2.531367 3.009604 27 C 3.569690 3.563509 2.535949 3.625587 3.681191 28 C 4.204127 4.693594 3.806596 4.771749 4.692900 29 C 4.523424 5.049163 4.346903 5.122645 5.146823 30 C 4.235858 4.365414 3.842879 4.415227 4.688505 31 C 3.582362 3.090258 2.554043 3.111856 3.648937 32 H 3.129744 4.454818 5.178709 6.607731 7.554649 33 H 1.081590 2.861297 3.526470 4.816843 5.837224 34 H 4.286260 2.623735 1.931509 2.535166 3.104366 35 H 4.894160 2.767990 2.165905 1.093312 2.160812 36 H 8.138293 5.720047 5.871758 4.950026 5.679490 37 H 8.608121 6.503322 6.806543 6.303169 7.046148 38 H 10.094290 8.299843 8.557967 8.275946 8.865325 39 H 8.629128 7.271540 6.968776 7.084558 7.205288 40 H 6.840842 5.127820 4.648330 4.614650 4.772354 41 H 3.862436 3.811516 2.736677 3.877044 3.824732 42 H 5.346672 6.093770 5.429759 6.175059 6.117198 43 H 4.899794 5.042318 4.687669 5.084945 5.405500 44 H 2.747923 1.091580 2.187542 2.818086 4.240465 45 H 3.314349 1.091653 2.179216 2.761392 4.184375 46 H 5.982388 4.193079 2.765704 2.163124 1.091755 47 H 6.787225 4.713366 3.502533 2.171119 1.092226 48 H 5.787539 4.240470 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738378 6.610106 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715829 3.026195 2.502235 3.721931 1.400517 22 C 5.972798 4.403586 3.774431 2.455334 2.420837 23 C 6.316095 5.196788 4.265289 1.438637 2.790997 24 C 5.538874 4.937723 3.764527 2.456349 2.420410 25 C 4.154597 3.757231 2.486659 3.723963 1.399860 26 C 3.861349 6.237169 5.763761 10.335492 6.785586 27 C 4.890113 7.258681 6.596399 10.621768 7.433173 28 C 6.140460 8.542992 7.946296 11.971171 8.814873 29 C 6.575292 8.973362 8.565769 12.989013 9.583413 30 C 5.852854 8.173781 7.947284 12.763673 9.096314 31 C 4.503861 6.807998 6.584594 11.500496 7.753963 32 H 6.773964 7.998859 7.095093 8.946351 7.191443 33 H 5.693393 7.603801 7.196340 11.290203 8.066518 34 H 2.520441 4.276890 3.260458 7.141397 3.854669 35 H 2.120298 4.255843 4.327319 9.806123 5.703011 36 H 3.489866 1.079702 2.208475 6.600045 2.934537 37 H 4.817409 2.737758 2.724222 4.589513 2.159782 38 H 6.862661 5.071584 4.650639 2.671213 3.405930 39 H 6.184773 5.878037 4.636286 2.673149 3.405366 40 H 3.773065 4.023580 2.683426 4.600162 2.149240 41 H 4.929688 7.190515 6.351828 9.893575 7.003716 42 H 7.640947 10.040323 9.644300 14.015371 10.657397 43 H 6.484590 8.710032 8.627449 13.633659 9.850289 44 H 3.350847 5.077157 4.945540 9.820659 6.065229 45 H 2.564660 3.917647 3.498739 8.054144 4.423599 46 H 2.756094 4.794447 4.178850 8.560539 5.074265 47 H 2.696591 4.495717 4.397942 9.428104 5.583116 48 H 3.437422 5.712126 5.401744 10.235197 6.524659 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398632 0.000000 25 C 2.415857 2.790821 2.408247 1.387015 0.000000 26 C 8.042883 9.093781 9.061949 7.971356 6.754725 27 C 8.751026 9.672307 9.444915 8.241366 7.146401 28 C 10.132826 11.058623 10.814647 9.593383 8.518183 29 C 10.859752 11.884544 11.769889 10.607422 9.452316 30 C 10.304320 11.425925 11.472117 10.405688 9.165776 31 C 8.940033 10.082312 10.183038 9.164742 7.896083 32 H 7.982294 8.432847 8.146279 7.365685 6.854243 33 H 9.077795 10.047868 10.109671 9.213133 8.150488 34 H 5.174322 6.057494 5.889041 4.773828 3.597129 35 H 6.796311 8.068472 8.396094 7.547153 6.170822 36 H 2.925988 4.245392 5.259716 5.275298 4.279300 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407018 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343132 9.149844 8.788607 7.530017 6.536120 42 H 11.939413 12.954791 12.814470 11.632909 10.497721 43 H 11.007497 12.181108 12.313512 11.296700 10.024913 44 H 7.008654 8.169624 8.492638 7.736741 6.502407 45 H 5.355959 6.449590 6.740494 6.029394 4.845778 46 H 6.431677 7.417038 7.286574 6.129645 4.898120 47 H 6.784165 7.936675 8.077230 7.109269 5.797316 48 H 7.829257 8.930243 8.921043 7.809555 6.527352 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381794 2.720004 2.392812 1.384562 32 H 5.554528 5.485294 6.280334 7.059644 7.113763 33 H 3.026909 3.487344 3.855257 3.856337 3.435136 34 H 3.200808 3.615167 5.001465 5.883197 5.640055 35 H 2.739971 4.020297 4.968254 5.018360 4.062289 36 H 7.288001 8.332397 9.610026 10.006617 9.160417 37 H 8.325709 9.172173 10.535250 11.145489 10.466488 38 H 10.066360 10.689635 12.075830 12.870017 12.364811 39 H 8.212240 8.300855 9.605835 10.714756 10.652791 40 H 5.947422 6.223844 7.576550 8.563061 8.369568 41 H 2.149831 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409440 3.874854 3.382159 2.167212 1.083657 44 H 2.735687 3.975060 4.899999 4.950442 4.019822 45 H 3.456556 4.470870 5.687096 6.109395 5.412459 46 H 3.350330 3.701523 4.811678 5.527911 5.299264 47 H 4.010483 4.736434 5.665496 5.999402 5.443907 48 H 2.669621 3.181067 3.946566 4.291783 3.922664 31 32 33 34 35 31 C 0.000000 32 H 6.409378 0.000000 33 H 2.986512 4.162658 0.000000 34 H 4.436317 4.886833 4.869254 0.000000 35 H 2.792342 7.124759 4.744674 3.536196 0.000000 36 H 7.799161 8.818252 8.532619 5.316192 5.198979 37 H 9.084503 8.445307 9.244984 5.701589 6.801154 38 H 11.008097 9.197413 10.888822 7.080192 8.937876 39 H 9.483489 7.405189 9.496105 5.052328 8.091739 40 H 7.155468 6.468680 7.561439 2.809080 5.629095 41 H 3.371487 5.128913 4.060157 3.180575 4.515073 42 H 3.388359 7.822297 4.617732 6.935595 6.025900 43 H 2.133850 7.911351 3.967271 6.558013 4.529555 44 H 2.788530 5.163080 2.713069 3.618775 2.592108 45 H 4.095024 4.590961 3.806550 2.511046 3.091587 46 H 4.293514 7.293221 6.157334 2.655547 3.062373 47 H 4.447104 8.529557 6.765469 3.931346 2.517695 48 H 3.119448 7.773428 5.643921 3.749574 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309663 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289443 4.958238 4.298491 0.000000 40 H 4.747394 4.295794 4.958644 2.481677 0.000000 41 H 8.267236 8.877232 10.190191 7.484679 5.566171 42 H 11.068927 12.228622 13.944410 11.701689 9.589305 43 H 9.644347 11.083452 13.086440 11.598456 9.273429 44 H 5.964884 7.004210 8.971343 8.266974 6.075184 45 H 4.825035 5.460570 7.270192 6.604193 4.538273 46 H 5.807121 6.867434 8.445358 6.357644 4.011026 47 H 5.388774 6.974146 8.871903 7.525391 5.128763 48 H 6.710637 8.108245 9.922767 8.076053 5.683296 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467863 5.947213 4.492625 0.000000 45 H 4.550984 7.164391 6.059838 1.779223 0.000000 46 H 3.530337 6.492400 6.135806 4.755696 4.369864 47 H 4.901907 6.921630 6.028567 4.926374 4.844850 48 H 3.519743 5.195815 4.634689 4.446659 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722909 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0929139001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000048 -0.000014 0.000011 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000253 -0.000004172 -0.000002043 2 9 -0.000001030 -0.000001916 -0.000000480 3 9 0.000001948 0.000004341 0.000001553 4 8 0.000000852 0.000001249 0.000000419 5 7 -0.000002843 0.000001458 0.000001387 6 7 -0.000003022 0.000001902 0.000001785 7 7 -0.000004064 0.000003009 0.000002553 8 7 0.000000740 -0.000001381 -0.000001086 9 7 0.000001077 0.000001532 0.000000244 10 6 -0.000003777 0.000003339 0.000003103 11 6 -0.000003546 0.000001524 0.000001996 12 6 -0.000001843 -0.000000364 0.000000399 13 6 -0.000000077 0.000000083 0.000000019 14 6 0.000000906 -0.000001695 -0.000000996 15 6 0.000002908 -0.000001098 -0.000001428 16 6 0.000000418 -0.000002239 -0.000001296 17 6 -0.000000111 -0.000003874 -0.000001932 18 6 0.000000379 -0.000002209 -0.000001094 19 6 0.000001072 0.000000975 0.000000145 20 6 0.000000621 -0.000001428 -0.000000875 21 6 -0.000000100 -0.000002284 -0.000000982 22 6 0.000000252 -0.000001583 -0.000000884 23 6 0.000000845 0.000000102 -0.000000344 24 6 0.000001594 0.000000879 0.000000301 25 6 0.000001528 0.000000125 -0.000000309 26 6 0.000000007 0.000000686 0.000000351 27 6 0.000001229 0.000002178 0.000000688 28 6 0.000001166 0.000002845 0.000000879 29 6 0.000000535 0.000001898 0.000000773 30 6 -0.000000169 0.000000199 0.000000264 31 6 -0.000000607 -0.000000113 -0.000000108 32 1 -0.000003966 0.000004207 0.000003357 33 1 -0.000003439 0.000001310 0.000001735 34 1 0.000000667 0.000000839 0.000000292 35 1 0.000000320 -0.000002383 -0.000001360 36 1 -0.000000282 -0.000004864 -0.000002306 37 1 -0.000000926 -0.000003423 -0.000001421 38 1 -0.000000572 -0.000002086 -0.000000898 39 1 0.000002242 0.000002151 0.000000336 40 1 0.000002024 0.000000764 -0.000000364 41 1 0.000001550 0.000003020 0.000001034 42 1 0.000000736 0.000002339 0.000000963 43 1 -0.000000661 -0.000000571 -0.000000012 44 1 -0.000002648 -0.000001214 0.000000114 45 1 -0.000002132 -0.000000880 0.000000270 46 1 0.000003388 -0.000000188 -0.000001184 47 1 0.000003448 -0.000002257 -0.000002186 48 1 0.000003112 -0.000000731 -0.000001375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004864 RMS 0.000001838 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 0.000000095 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= 1.36D-11 DEPred=-2.03D-11 R=-6.71D-01 Trust test=-6.71D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.57473350D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244064D-03 Quartic linear search produced a step of -0.63203. Iteration 1 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 -0.00000 0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 -0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 -0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 0.00000 -0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 -0.00000 0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20443 A48 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A49 2.09051 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 -0.00000 0.00000 2.08741 A55 2.10433 -0.00000 -0.00000 0.00000 -0.00000 2.10433 A56 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 -0.00000 0.00000 2.09057 A58 2.09316 -0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 0.00000 -0.00000 0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 -0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 -0.00000 -0.00000 0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09666 0.00000 0.00000 -0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 -0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 -0.00000 0.00000 2.10142 A72 2.06992 -0.00000 -0.00000 0.00000 -0.00000 2.06992 A73 2.07331 0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 -0.00000 -0.00000 0.00000 0.00000 2.13995 A75 2.06362 0.00000 0.00000 -0.00000 0.00000 2.06362 A76 2.09491 -0.00000 -0.00000 0.00000 0.00000 2.09491 A77 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 0.00000 0.00000 -0.00000 0.00000 2.07848 A79 2.12502 -0.00000 -0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 -0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 -0.00000 -0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 -0.00000 -0.00000 0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14331 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 -0.00000 0.00000 0.00000 0.00000 3.12152 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 0.00000 0.00000 -0.00000 0.00000 -3.11018 D5 1.18401 0.00000 0.00001 -0.00000 0.00001 1.18402 D6 -0.93948 -0.00000 0.00001 -0.00000 0.00001 -0.93947 D7 -3.03590 -0.00000 0.00001 -0.00000 0.00001 -3.03589 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 -0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 -0.00000 -0.00000 -0.00000 -0.00000 -0.00954 D11 3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D12 -3.07451 0.00000 0.00000 0.00000 0.00000 -3.07451 D13 0.07309 -0.00000 0.00000 0.00000 0.00000 0.07309 D14 -1.58497 -0.00000 -0.00001 -0.00000 -0.00001 -1.58499 D15 2.56042 -0.00000 -0.00001 -0.00000 -0.00001 2.56041 D16 0.50614 -0.00000 -0.00001 -0.00000 -0.00001 0.50613 D17 1.47268 -0.00000 -0.00002 -0.00000 -0.00002 1.47266 D18 -0.66511 -0.00000 -0.00002 -0.00000 -0.00002 -0.66513 D19 -2.71940 -0.00000 -0.00002 -0.00000 -0.00002 -2.71942 D20 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D21 3.13140 -0.00000 -0.00000 -0.00000 -0.00000 3.13140 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13675 0.00000 -0.00000 -0.00000 -0.00000 -3.13675 D24 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D25 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D26 -0.00597 0.00000 0.00000 -0.00000 0.00000 -0.00597 D27 -3.12796 0.00000 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0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 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 0.000020 0.000004 NO Predicted change in Energy=-3.429402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963175 7.935144 6.652496 2 9 0 -2.032115 10.792591 2.892848 3 9 0 2.331519 9.568308 -0.072472 4 8 0 1.107681 8.410871 4.417641 5 7 0 1.139611 11.153846 5.063910 6 7 0 2.169617 10.877885 5.888352 7 7 0 2.735997 12.511842 4.433117 8 7 0 -0.479092 7.355688 6.488458 9 7 0 3.707062 4.240214 12.055752 10 6 0 3.099854 11.716698 5.474156 11 6 0 1.497560 12.123465 4.200618 12 6 0 -0.086608 10.387373 5.130831 13 6 0 -0.046795 9.169953 4.171859 14 6 0 -1.327763 8.298844 4.358222 15 6 0 -1.293968 7.069437 3.440506 16 6 0 -1.458098 7.853042 5.791277 17 6 0 -2.195140 7.250775 8.028167 18 6 0 -0.874523 7.014093 7.766934 19 6 0 2.935997 4.712682 11.333168 20 6 0 0.108772 6.431313 8.698231 21 6 0 -0.140790 6.387425 10.075635 22 6 0 0.780806 5.822375 10.942784 23 6 0 1.975722 5.298471 10.436285 24 6 0 2.241161 5.346146 9.063900 25 6 0 1.310407 5.910259 8.204084 26 6 0 0.049444 9.668488 2.734893 27 6 0 1.164447 9.370394 1.952905 28 6 0 1.249234 9.868028 0.661421 29 6 0 0.262425 10.663496 0.101321 30 6 0 -0.854615 10.967676 0.872869 31 6 0 -0.938849 10.468379 2.161519 32 1 0 4.072637 11.761328 5.942207 33 1 0 0.829887 12.506556 3.440821 34 1 0 1.008737 8.009104 5.298362 35 1 0 -2.196731 8.914573 4.111028 36 1 0 -2.751941 7.043115 8.929614 37 1 0 -1.053442 6.814241 10.477918 38 1 0 0.587598 5.791373 12.009056 39 1 0 3.170278 4.940218 8.680045 40 1 0 1.505444 5.945612 7.138542 41 1 0 1.961422 8.760567 2.358334 42 1 0 0.373057 11.032160 -0.911269 43 1 0 -1.659540 11.585424 0.492349 44 1 0 -0.930260 11.037341 4.891371 45 1 0 -0.179700 10.045033 6.163229 46 1 0 -0.401050 6.477158 3.649865 47 1 0 -2.177329 6.448401 3.604659 48 1 0 -1.274210 7.375601 2.392145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813193 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668271 4.225624 4.795681 0.000000 5 N 5.451284 3.860552 5.506087 2.818261 0.000000 6 N 5.965668 5.160898 6.105131 3.062166 1.347877 7 N 7.638872 5.297466 5.397066 4.412439 2.188721 8 N 2.556041 5.210815 7.472685 2.814168 4.367556 9 N 9.345574 12.642413 13.318203 9.082505 10.162479 10 C 7.242165 5.818439 5.997583 4.001683 2.080302 11 C 6.591805 3.992505 5.048130 3.739313 1.346685 12 C 4.074743 2.992953 5.795910 2.416925 1.447609 13 C 4.022883 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976946 5.884975 2.438743 3.838876 15 C 3.721906 3.834927 5.632896 2.919273 5.023957 16 C 1.735999 4.167894 7.189360 2.963321 4.262918 17 C 1.717763 6.240395 9.564620 5.028950 5.928014 18 C 2.540231 6.274852 8.846412 4.134959 5.338598 19 C 8.191043 11.527638 12.410928 8.052568 9.166199 20 C 3.985398 7.570113 9.576355 4.820780 6.047581 21 C 4.698848 8.635683 10.918535 6.137255 7.033888 22 C 6.073529 9.870007 11.737657 7.027421 7.944463 23 C 6.757352 10.156355 11.348660 6.831149 7.990427 24 C 6.293083 9.273971 10.065194 5.680233 7.137417 25 C 4.977056 7.951028 9.106336 4.542169 6.114333 26 C 5.237171 2.370959 3.619282 2.352255 2.969692 27 C 6.417426 3.622727 2.345928 2.645530 3.586038 28 C 7.574524 4.074474 1.341556 4.031443 4.587729 29 C 7.795274 3.615827 2.347506 4.941598 5.063318 30 C 6.859035 2.344670 3.606016 4.790957 4.645043 31 C 5.539318 1.354691 4.061545 3.675827 3.635069 32 H 8.040326 6.892390 6.634545 4.726608 3.121391 33 H 6.752775 3.380681 4.819899 4.219713 2.135455 34 H 4.197051 4.772953 5.746889 0.973076 3.156185 35 H 2.829448 2.244552 6.199523 3.356615 4.129589 36 H 2.454710 7.142776 10.642167 6.093056 6.854630 37 H 4.420108 8.620809 11.417249 6.629225 7.276891 38 H 6.774694 10.722888 12.777708 8.047474 8.791809 39 H 7.120378 9.736879 9.936261 5.870931 7.470557 40 H 4.915591 7.350744 8.112031 3.693104 5.618152 41 H 6.585803 4.512556 2.588095 2.256525 3.704497 42 H 8.827938 4.507057 2.584959 5.983988 6.025378 43 H 7.278146 2.555346 4.507364 5.757015 5.377795 44 H 4.105841 2.295230 6.118578 3.357970 2.080314 45 H 3.526861 3.832189 6.739247 2.715679 2.044150 46 H 4.207849 4.675084 5.556792 2.570018 5.122945 47 H 3.480987 4.404514 6.601880 3.911971 5.939084 48 H 4.616956 3.535668 4.887083 3.293603 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447658 6.414604 0.000000 9 N 9.190171 11.290145 7.630519 0.000000 10 C 1.319282 1.359562 5.732022 9.979175 0.000000 11 C 2.202630 1.318566 5.645624 11.345955 2.086793 12 C 2.430019 3.601009 3.344893 10.006699 3.469656 13 C 3.282661 4.356651 2.974067 10.027440 4.252445 14 C 4.606997 5.853982 2.479454 10.053553 5.703581 15 C 5.700232 6.844389 3.167961 10.355543 6.711068 16 C 4.724344 6.414004 1.300721 8.886791 5.983589 17 C 6.065133 8.057252 2.307928 7.753767 7.382710 18 C 5.265430 7.373970 1.381142 6.861435 6.570160 19 C 8.260937 10.415258 6.489956 1.157538 9.132968 20 C 5.649293 7.878219 2.466404 5.387166 6.875793 21 C 6.560149 8.810357 3.730927 4.830874 7.750905 22 C 7.282463 9.536640 4.876414 3.507835 8.368209 23 C 7.200774 9.415347 5.083659 2.596174 8.190240 24 C 6.378822 8.546123 4.250993 3.510431 7.362578 25 C 5.547807 7.735204 2.869659 4.834083 6.661032 26 C 3.987741 4.264527 4.440455 11.389589 4.582982 27 C 4.332510 4.299990 5.227954 11.612543 4.652972 28 C 5.402567 4.840032 6.576726 12.943879 5.477663 29 C 6.096972 5.319718 7.230972 14.001160 6.166652 30 C 5.857399 5.286995 6.687475 13.824779 6.113158 31 C 4.870271 4.779162 5.350011 12.580555 5.370566 32 H 2.098774 2.151100 6.358167 9.699290 1.080449 33 H 3.230766 2.148938 6.126414 12.281188 3.148186 34 H 3.150498 4.899666 2.014179 8.194376 4.260273 35 H 5.106709 6.113582 3.321533 10.946371 6.145229 36 H 6.940927 8.957841 3.350043 7.703746 8.247792 37 H 6.925708 9.130286 4.066796 5.637160 8.143807 38 H 8.114087 10.352544 5.836259 3.484154 9.172014 39 H 6.637075 8.692208 4.894430 3.489060 7.496891 40 H 5.131415 7.207562 2.519783 5.651058 6.214318 41 H 4.121578 4.356232 4.998771 10.840700 4.443319 42 H 7.034648 6.027886 8.306538 15.012987 6.976938 43 H 6.654315 5.975672 7.432190 14.712744 6.891115 44 H 3.260159 3.978139 4.038416 10.910272 4.128315 45 H 2.507686 4.192817 2.725434 9.139183 3.744964 46 H 5.566467 6.846309 2.972459 9.619742 6.560270 47 H 6.612981 7.848084 3.467488 10.532005 7.687563 48 H 6.029047 6.828491 4.172816 11.314991 6.890308 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333031 1.550266 0.000000 14 C 4.757628 2.549382 1.560270 0.000000 15 C 5.823538 3.914539 2.549997 1.534531 0.000000 16 C 5.431633 2.956351 2.519633 1.506445 2.483365 17 C 7.213132 4.762217 4.813496 3.913986 4.678849 18 C 6.667164 4.353029 4.272871 3.670876 4.347065 19 C 10.385667 8.933490 8.946992 8.926930 9.259645 20 C 7.386329 5.330565 5.292674 4.938318 5.478920 21 C 8.372704 6.360315 6.527317 6.144204 6.769040 22 C 9.256040 7.441130 7.598463 7.344074 7.883149 23 C 9.257037 7.635311 7.636883 7.540432 7.922633 24 C 8.374755 6.804522 6.617274 6.602958 6.862174 25 C 7.393693 5.607235 5.359705 5.239841 5.551409 26 C 3.205044 2.505160 1.524030 2.531367 3.009602 27 C 3.569675 3.563510 2.535950 3.625587 3.681190 28 C 4.204115 4.693594 3.806596 4.771749 4.692899 29 C 4.523417 5.049162 4.346903 5.122644 5.146821 30 C 4.235858 4.365413 3.842878 4.415226 4.688502 31 C 3.582363 3.090257 2.554042 3.111854 3.648934 32 H 3.129744 4.454817 5.178714 6.607732 7.554653 33 H 1.081590 2.861298 3.526457 4.816836 5.837209 34 H 4.286253 2.623740 1.931510 2.535163 3.104361 35 H 4.894160 2.767989 2.165905 1.093312 2.160811 36 H 8.138281 5.720036 5.871753 4.950027 5.679497 37 H 8.608134 6.503336 6.806548 6.303172 7.046144 38 H 10.094312 8.299865 8.557974 8.275947 8.865314 39 H 8.629154 7.271570 6.968785 7.084554 7.205264 40 H 6.840857 5.127843 4.648336 4.614645 4.772333 41 H 3.862417 3.811517 2.736678 3.877045 3.824732 42 H 5.346666 6.093769 5.429759 6.175058 6.117196 43 H 4.899799 5.042317 4.687669 5.084944 5.405497 44 H 2.747930 1.091580 2.187542 2.818088 4.240466 45 H 3.314351 1.091653 2.179216 2.761391 4.184374 46 H 5.982377 4.193079 2.765704 2.163124 1.091755 47 H 6.787218 4.713366 3.502533 2.171119 1.092226 48 H 5.787530 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764527 2.456349 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763762 10.335498 6.785589 27 C 4.890113 7.258678 6.596399 10.621770 7.433173 28 C 6.140460 8.542990 7.946295 11.971172 8.814873 29 C 6.575291 8.973359 8.565770 12.989017 9.583415 30 C 5.852852 8.173778 7.947285 12.763681 9.096318 31 C 4.503860 6.807995 6.584595 11.500505 7.753967 32 H 6.773958 7.998833 7.095087 8.946385 7.191450 33 H 5.693392 7.603798 7.196346 11.290230 8.066532 34 H 2.520436 4.276883 3.260454 7.141401 3.854669 35 H 2.120298 4.255843 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737757 2.724222 4.589512 2.159782 38 H 6.862662 5.071584 4.650640 2.671213 3.405930 39 H 6.184771 5.878038 4.636286 2.673149 3.405366 40 H 3.773061 4.023581 2.683426 4.600162 2.149240 41 H 4.929688 7.190513 6.351827 9.893574 7.003716 42 H 7.640946 10.040320 9.644300 14.015374 10.657398 43 H 6.484589 8.710029 8.627450 13.633668 9.850294 44 H 3.350851 5.077153 4.945552 9.820692 6.065250 45 H 2.564659 3.917636 3.498749 8.054179 4.423621 46 H 2.756094 4.794451 4.178843 8.560514 5.074251 47 H 2.696592 4.495725 4.397936 9.428079 5.583102 48 H 3.437422 5.712131 5.401740 10.235178 6.524649 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093786 9.061955 7.971361 6.754728 27 C 8.751027 9.672308 9.444917 8.241367 7.146402 28 C 10.132827 11.058624 10.814648 9.593384 8.518183 29 C 10.859756 11.884548 11.769892 10.607423 9.452316 30 C 10.304327 11.425932 11.472124 10.405692 9.165779 31 C 8.940039 10.082320 10.183045 9.164748 7.896087 32 H 7.982294 8.432857 8.146306 7.365720 6.854268 33 H 9.077815 10.047891 10.109695 9.213153 8.150502 34 H 5.174320 6.057494 5.889044 4.773834 3.597134 35 H 6.796316 8.068476 8.396096 7.547152 6.170821 36 H 2.925987 4.245393 5.259718 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343130 9.149842 8.788606 7.530016 6.536120 42 H 11.939416 12.954795 12.814473 11.632909 10.497721 43 H 11.007505 12.181117 12.313520 11.296705 10.024916 44 H 7.008678 8.169652 8.492669 7.736770 6.502431 45 H 5.355981 6.449617 6.740527 6.029428 4.845809 46 H 6.431664 7.417020 7.286552 6.129620 4.898098 47 H 6.784154 7.936659 8.077208 7.109243 5.797293 48 H 7.829250 8.930231 8.921027 7.809535 6.527335 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554541 5.485313 6.280358 7.059667 7.113782 33 H 3.026889 3.487311 3.855223 3.856313 3.435124 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739970 4.020297 4.968253 5.018359 4.062288 36 H 7.287997 8.332394 9.610023 10.006613 9.160413 37 H 8.325713 9.172174 10.535252 11.145493 10.466495 38 H 10.066366 10.689636 12.075832 12.870022 12.364820 39 H 8.212245 8.300857 9.605835 10.714757 10.652794 40 H 5.947424 6.223844 7.576549 8.563060 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975059 4.899996 4.950438 4.019818 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350328 3.701522 4.811677 5.527910 5.299262 47 H 4.010482 4.736433 5.665494 5.999399 5.443904 48 H 2.669619 3.181065 3.946564 4.291780 3.922660 31 32 33 34 35 31 C 0.000000 32 H 6.409392 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886839 4.869242 0.000000 35 H 2.792340 7.124760 4.744674 3.536194 0.000000 36 H 7.799156 8.818219 8.532614 5.316185 5.198979 37 H 9.084511 8.445296 9.245004 5.701585 6.801161 38 H 11.008107 9.197419 10.888849 7.080191 8.937881 39 H 9.483494 7.405238 9.496123 5.052336 8.091737 40 H 7.155469 6.468712 7.561448 2.809088 5.629091 41 H 3.371487 5.128931 4.060121 3.180577 4.515074 42 H 3.388359 7.822321 4.617708 6.935595 6.025899 43 H 2.133850 7.911369 3.967269 6.558013 4.529554 44 H 2.788527 5.163079 2.713080 3.618780 2.592109 45 H 4.095022 4.590956 3.806555 2.511053 3.091583 46 H 4.293512 7.293226 6.157316 2.655541 3.062373 47 H 4.447101 8.529560 6.765458 3.931341 2.517695 48 H 3.119444 7.773436 5.643903 3.749570 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267233 8.877231 10.190189 7.484680 5.566172 42 H 11.068924 12.228627 13.944414 11.701688 9.589303 43 H 9.644343 11.083462 13.086451 11.598460 9.273429 44 H 5.964877 7.004231 8.971372 8.267005 6.075206 45 H 4.825020 5.460585 7.270218 6.604230 4.538303 46 H 5.807128 6.867426 8.445342 6.357615 4.011000 47 H 5.388786 6.974141 8.871889 7.525361 5.128737 48 H 6.710644 8.108242 9.922756 8.076029 5.683276 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467863 5.947209 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530337 6.492398 6.135803 4.755698 4.369865 47 H 4.901907 6.921627 6.028563 4.926375 4.844849 48 H 3.519742 5.195812 4.634686 4.446658 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927250947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-104647.chk" B after Tr= 0.000021 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000031 0.000008 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3478 3338. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1108 589. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 2 cycles NFock= 2 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 0.000000172 -0.000004280 -0.000002106 2 9 -0.000001119 -0.000001850 -0.000000570 3 9 0.000001951 0.000004338 0.000001556 4 8 0.000000772 0.000001289 0.000000379 5 7 -0.000002796 0.000001224 0.000001242 6 7 -0.000003029 0.000001988 0.000002044 7 7 -0.000004214 0.000003144 0.000002701 8 7 0.000000866 -0.000001339 -0.000001035 9 7 0.000001190 0.000001491 0.000000354 10 6 -0.000003656 0.000003215 0.000002843 11 6 -0.000003452 0.000001716 0.000001956 12 6 -0.000001945 -0.000000372 0.000000426 13 6 -0.000000049 -0.000000011 0.000000082 14 6 0.000000889 -0.000001571 -0.000000967 15 6 0.000002817 -0.000001148 -0.000001445 16 6 0.000000366 -0.000002133 -0.000001346 17 6 -0.000000067 -0.000003812 -0.000001960 18 6 0.000000338 -0.000002282 -0.000001038 19 6 0.000000870 0.000001039 -0.000000062 20 6 0.000000587 -0.000001414 -0.000000904 21 6 -0.000000140 -0.000002239 -0.000000936 22 6 0.000000193 -0.000001555 -0.000000809 23 6 0.000000961 0.000000054 -0.000000205 24 6 0.000001601 0.000000871 0.000000186 25 6 0.000001594 0.000000077 -0.000000365 26 6 0.000000169 0.000000687 0.000000278 27 6 0.000001126 0.000002212 0.000000764 28 6 0.000001203 0.000002831 0.000000926 29 6 0.000000527 0.000001878 0.000000756 30 6 -0.000000191 0.000000234 0.000000239 31 6 -0.000000502 -0.000000178 -0.000000089 32 1 -0.000004012 0.000004190 0.000003348 33 1 -0.000003406 0.000001268 0.000001770 34 1 0.000000679 0.000000843 0.000000224 35 1 0.000000343 -0.000002453 -0.000001316 36 1 -0.000000252 -0.000004851 -0.000002301 37 1 -0.000000903 -0.000003416 -0.000001424 38 1 -0.000000588 -0.000002073 -0.000000888 39 1 0.000002265 0.000002143 0.000000313 40 1 0.000002025 0.000000761 -0.000000329 41 1 0.000001526 0.000003015 0.000001042 42 1 0.000000739 0.000002344 0.000000948 43 1 -0.000000688 -0.000000549 -0.000000019 44 1 -0.000002614 -0.000001264 0.000000167 45 1 -0.000002175 -0.000000862 0.000000288 46 1 0.000003439 -0.000000205 -0.000001165 47 1 0.000003495 -0.000002239 -0.000002195 48 1 0.000003098 -0.000000757 -0.000001356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004851 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000069 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 2.73D-12 DEPred=-3.43D-11 R=-7.96D-02 Trust test=-7.96D-02 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-9.36949934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 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 0.000041 0.000004 NO Predicted change in Energy=-2.929440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963152 7.935214 6.652526 2 9 0 -2.032127 10.792565 2.892821 3 9 0 2.331538 9.568300 -0.072459 4 8 0 1.107689 8.410906 4.417664 5 7 0 1.139586 11.153883 5.063904 6 7 0 2.169573 10.877956 5.888382 7 7 0 2.735980 12.511865 4.433105 8 7 0 -0.479088 7.355688 6.488463 9 7 0 3.707044 4.240113 12.055715 10 6 0 3.099815 11.716760 5.474182 11 6 0 1.497552 12.123473 4.200587 12 6 0 -0.086629 10.387402 5.130819 13 6 0 -0.046795 9.169970 4.171863 14 6 0 -1.327755 8.298848 4.358230 15 6 0 -1.293941 7.069433 3.440527 16 6 0 -1.458089 7.853061 5.791290 17 6 0 -2.195120 7.250836 8.028194 18 6 0 -0.874513 7.014115 7.766947 19 6 0 2.935985 4.712605 11.333141 20 6 0 0.108777 6.431312 8.698235 21 6 0 -0.140772 6.387427 10.075641 22 6 0 0.780818 5.822352 10.942780 23 6 0 1.975716 5.298420 10.436269 24 6 0 2.241143 5.346092 9.063882 25 6 0 1.310396 5.910230 8.204075 26 6 0 0.049446 9.668486 2.734892 27 6 0 1.164458 9.370396 1.952914 28 6 0 1.249245 9.868015 0.661423 29 6 0 0.262430 10.663463 0.101308 30 6 0 -0.854619 10.967639 0.872846 31 6 0 -0.938853 10.468358 2.161502 32 1 0 4.072585 11.761412 5.942257 33 1 0 0.829896 12.506534 3.440760 34 1 0 1.008738 8.009133 5.298382 35 1 0 -2.196728 8.914565 4.111025 36 1 0 -2.751916 7.043199 8.929649 37 1 0 -1.053410 6.814263 10.477933 38 1 0 0.587619 5.791352 12.009054 39 1 0 3.170246 4.940141 8.680017 40 1 0 1.505423 5.945580 7.138531 41 1 0 1.961438 8.760585 2.358355 42 1 0 0.373064 11.032116 -0.911286 43 1 0 -1.659549 11.585372 0.492313 44 1 0 -0.930283 11.037359 4.891341 45 1 0 -0.179728 10.045075 6.163220 46 1 0 -0.401018 6.477166 3.649897 47 1 0 -2.177296 6.448388 3.604683 48 1 0 -1.274181 7.375585 2.392163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813174 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668259 4.225623 4.795683 0.000000 5 N 5.451240 3.860559 5.506092 2.818256 0.000000 6 N 5.965611 5.160907 6.105166 3.062180 1.347877 7 N 7.638827 5.297482 5.397060 4.412418 2.188720 8 N 2.556041 5.210826 7.472682 2.814170 4.367581 9 N 9.345574 12.642443 13.318191 9.082510 10.162553 10 C 7.242110 5.818453 5.997613 4.001684 2.080302 11 C 6.591768 3.992519 5.048106 3.739288 1.346685 12 C 4.074703 2.992952 5.795910 2.416924 1.447609 13 C 4.022866 2.865363 4.881538 1.403364 2.477730 14 C 2.840872 2.976943 5.884976 2.438744 3.838876 15 C 3.721932 3.834921 5.632896 2.919276 5.023957 16 C 1.735999 4.167892 7.189359 2.963318 4.262914 17 C 1.717763 6.240390 9.564615 5.028940 5.927989 18 C 2.540230 6.274859 8.846407 4.134954 5.338606 19 C 8.191043 11.527665 12.410917 8.052572 9.166267 20 C 3.985398 7.570128 9.576348 4.820778 6.047612 21 C 4.698850 8.635703 10.918526 6.137249 7.033913 22 C 6.073531 9.870031 11.737647 7.027417 7.944502 23 C 6.757352 10.156379 11.348650 6.831152 7.990486 24 C 6.293082 9.273991 10.065185 5.680242 7.137485 25 C 4.977055 7.951043 9.106329 4.542178 6.114389 26 C 5.237160 2.370959 3.619282 2.352256 2.969698 27 C 6.417419 3.622727 2.345928 2.645532 3.586043 28 C 7.574518 4.074474 1.341556 4.031445 4.587735 29 C 7.795267 3.615827 2.347506 4.941599 5.063326 30 C 6.859025 2.344670 3.606016 4.790957 4.645052 31 C 5.539305 1.354691 4.061545 3.675828 3.635078 32 H 8.040266 6.892405 6.634591 4.726615 3.121391 33 H 6.752749 3.380696 4.819840 4.219678 2.135455 34 H 4.197032 4.772953 5.746889 0.973076 3.156193 35 H 2.829445 2.244549 6.199525 3.356616 4.129589 36 H 2.454710 7.142768 10.642161 6.093044 6.854597 37 H 4.420112 8.620830 11.417241 6.629215 7.276899 38 H 6.774697 10.722915 12.777697 8.047468 8.791844 39 H 7.120376 9.736898 9.936253 5.870945 7.470638 40 H 4.915588 7.350754 8.112025 3.693121 5.618215 41 H 6.585798 4.512556 2.588095 2.256528 3.704499 42 H 8.827933 4.507057 2.584959 5.983989 6.025386 43 H 7.278135 2.555346 4.507364 5.757015 5.377805 44 H 4.105805 2.295227 6.118573 3.357970 2.080316 45 H 3.526809 3.832184 6.739249 2.715680 2.044148 46 H 4.207876 4.675078 5.556790 2.570022 5.122944 47 H 3.481029 4.404508 6.601879 3.911973 5.939083 48 H 4.616979 3.535660 4.887083 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447682 6.414618 0.000000 9 N 9.190254 11.290218 7.630518 0.000000 10 C 1.319282 1.359562 5.732039 9.979257 0.000000 11 C 2.202630 1.318566 5.645641 11.346024 2.086793 12 C 2.430018 3.601009 3.344924 10.006763 3.469656 13 C 3.282672 4.356644 2.974077 10.027459 4.252450 14 C 4.607001 5.853978 2.479452 10.053548 5.703582 15 C 5.700243 6.844380 3.167940 10.355500 6.711073 16 C 4.724336 6.413996 1.300721 8.886790 5.983580 17 C 6.065091 8.057222 2.307928 7.753768 7.382668 18 C 5.265428 7.373969 1.381142 6.861435 6.570154 19 C 8.261013 10.415323 6.489955 1.157538 9.133041 20 C 5.649318 7.878239 2.466404 5.387166 6.875812 21 C 6.560159 8.810372 3.730929 4.830874 7.750911 22 C 7.282493 9.536671 4.876414 3.507835 8.368235 23 C 7.200838 9.415400 5.083658 2.596174 8.190299 24 C 6.378906 8.546184 4.250990 3.510430 7.362655 25 C 5.547875 7.735250 2.869656 4.834082 6.661091 26 C 3.987763 4.264528 4.440460 11.389601 4.583000 27 C 4.332540 4.299983 5.227954 11.612543 4.652995 28 C 5.402599 4.840031 6.576726 12.943877 5.477692 29 C 6.097001 5.319728 7.230974 14.001166 6.166681 30 C 5.857421 5.287011 6.687479 13.824795 6.113185 31 C 4.870289 4.779174 5.350018 12.580574 5.370586 32 H 2.098775 2.151100 6.358182 9.699378 1.080449 33 H 3.230766 2.148938 6.126430 12.281252 3.148186 34 H 3.150521 4.899660 2.014177 8.194384 4.260283 35 H 5.106709 6.113584 3.321536 10.946375 6.145230 36 H 6.940873 8.957802 3.350043 7.703749 8.247738 37 H 6.925692 9.130285 4.066800 5.637160 8.143789 38 H 8.114107 10.352572 5.836260 3.484154 9.172030 39 H 6.637184 8.692286 4.894426 3.489059 7.496993 40 H 5.131500 7.207614 2.519776 5.651058 6.214392 41 H 4.121610 4.356214 4.998770 10.840692 4.443338 42 H 7.034678 6.027897 8.306539 15.012990 6.976970 43 H 6.654335 5.975693 7.432196 14.712764 6.891141 44 H 3.260155 3.978145 4.038451 10.910345 4.128315 45 H 2.507677 4.192817 2.725473 9.139260 3.744958 46 H 5.566480 6.846296 2.972432 9.619686 6.560274 47 H 6.612988 7.848077 3.467462 10.531946 7.687566 48 H 6.029062 6.828485 4.172798 11.314948 6.890318 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333019 1.550266 0.000000 14 C 4.757622 2.549382 1.560270 0.000000 15 C 5.823526 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956351 2.519632 1.506444 2.483365 17 C 7.213113 4.762201 4.813487 3.913987 4.678859 18 C 6.667170 4.353044 4.272874 3.670875 4.347055 19 C 10.385730 8.933550 8.947010 8.926926 9.259604 20 C 7.386354 5.330599 5.292683 4.938316 5.478897 21 C 8.372729 6.360345 6.527325 6.144205 6.769022 22 C 9.256079 7.441171 7.598474 7.344074 7.883123 23 C 9.257090 7.635365 7.636899 7.540427 7.922597 24 C 8.374811 6.804580 6.617292 6.602952 6.862131 25 C 7.393736 5.607285 5.359721 5.239834 5.551370 26 C 3.205033 2.505160 1.524030 2.531366 3.009600 27 C 3.569653 3.563510 2.535950 3.625587 3.681189 28 C 4.204097 4.693594 3.806597 4.771749 4.692897 29 C 4.523411 5.049162 4.346902 5.122643 5.146818 30 C 4.235862 4.365412 3.842878 4.415224 4.688497 31 C 3.582366 3.090257 2.554042 3.111853 3.648929 32 H 3.129744 4.454817 5.178722 6.607735 7.554663 33 H 1.081590 2.861300 3.526437 4.816827 5.837187 34 H 4.286244 2.623751 1.931512 2.535156 3.104350 35 H 4.894161 2.767986 2.165905 1.093312 2.160812 36 H 8.138255 5.720014 5.871742 4.950027 5.679510 37 H 8.608148 6.503355 6.806552 6.303177 7.046138 38 H 10.094349 8.299903 8.557985 8.275948 8.865292 39 H 8.629221 7.271636 6.968806 7.084544 7.205213 40 H 6.840902 5.127896 4.648354 4.614634 4.772286 41 H 3.862386 3.811518 2.736679 3.877046 3.824733 42 H 5.346661 6.093768 5.429759 6.175057 6.117193 43 H 4.899810 5.042316 4.687668 5.084942 5.405492 44 H 2.747939 1.091580 2.187543 2.818091 4.240466 45 H 3.314354 1.091654 2.179216 2.761388 4.184373 46 H 5.982359 4.193080 2.765704 2.163124 1.091755 47 H 6.787208 4.713365 3.502533 2.171118 1.092227 48 H 5.787517 4.240467 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265289 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154592 3.757233 2.486658 3.723963 1.399860 26 C 3.861347 6.237159 5.763763 10.335509 6.785593 27 C 4.890111 7.258673 6.596396 10.621769 7.433171 28 C 6.140459 8.542985 7.946292 11.971170 8.814870 29 C 6.575290 8.973355 8.565769 12.989021 9.583416 30 C 5.852851 8.173774 7.947288 12.763695 9.096324 31 C 4.503859 6.807990 6.584599 11.500523 7.753976 32 H 6.773947 7.998785 7.095076 8.946462 7.191464 33 H 5.693389 7.603790 7.196358 11.290288 8.066559 34 H 2.520427 4.276867 3.260446 7.141407 3.854666 35 H 2.120299 4.255844 4.327323 9.806129 5.703016 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817416 2.737758 2.724223 4.589512 2.159782 38 H 6.862664 5.071585 4.650640 2.671212 3.405930 39 H 6.184766 5.878038 4.636285 2.673148 3.405366 40 H 3.773055 4.023581 2.683425 4.600161 2.149239 41 H 4.929687 7.190507 6.351822 9.893567 7.003709 42 H 7.640945 10.040316 9.644299 14.015377 10.657399 43 H 6.484588 8.710025 8.627454 13.633687 9.850303 44 H 3.350857 5.077146 4.945575 9.820760 6.065291 45 H 2.564657 3.917614 3.498768 8.054252 4.423665 46 H 2.756093 4.794461 4.178829 8.560461 5.074220 47 H 2.696592 4.495741 4.397924 9.428025 5.583072 48 H 3.437422 5.712139 5.401731 10.235138 6.524628 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790820 2.408246 1.387015 0.000000 26 C 8.042893 9.093793 9.061964 7.971370 6.754735 27 C 8.751024 9.672305 9.444916 8.241368 7.146402 28 C 10.132825 11.058621 10.814646 9.593381 8.518181 29 C 10.859759 11.884553 11.769896 10.607426 9.452317 30 C 10.304337 11.425945 11.472136 10.405701 9.165784 31 C 8.940052 10.082335 10.183061 9.164761 7.896096 32 H 7.982290 8.432876 8.146365 7.365803 6.854330 33 H 9.077847 10.047935 10.109745 9.213200 8.150538 34 H 5.174312 6.057490 5.889048 4.773846 3.597144 35 H 6.796324 8.068484 8.396100 7.547151 6.170819 36 H 2.925988 4.245395 5.259721 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873660 3.407016 2.153993 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146543 1.083821 41 H 8.343121 9.149832 8.788599 7.530013 6.536117 42 H 11.939419 12.954798 12.814475 11.632909 10.497720 43 H 11.007520 12.181135 12.313536 11.296717 10.024923 44 H 7.008720 8.169705 8.492731 7.736832 6.502484 45 H 5.356019 6.449668 6.740594 6.029502 4.845874 46 H 6.431638 7.416984 7.286504 6.129566 4.898050 47 H 6.784132 7.936626 8.077159 7.109185 5.797242 48 H 7.829234 8.930208 8.920991 7.809493 6.527299 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554564 5.485346 6.280398 7.059707 7.113814 33 H 3.026858 3.487260 3.855171 3.856276 3.435109 34 H 3.200808 3.615168 5.001467 5.883198 5.640056 35 H 2.739970 4.020298 4.968254 5.018360 4.062287 36 H 7.287989 8.332387 9.610017 10.006608 9.160406 37 H 8.325718 9.172171 10.535250 11.145498 10.466507 38 H 10.066374 10.689633 12.075829 12.870028 12.364835 39 H 8.212256 8.300859 9.605833 10.714758 10.652802 40 H 5.947431 6.223845 7.576546 8.563058 8.369569 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899992 4.950433 4.019813 45 H 3.456556 4.470874 5.687098 6.109394 5.412455 46 H 3.350325 3.701520 4.811674 5.527905 5.299257 47 H 4.010479 4.736432 5.665493 5.999396 5.443899 48 H 2.669616 3.181065 3.946562 4.291775 3.922653 31 32 33 34 35 31 C 0.000000 32 H 6.409416 0.000000 33 H 2.986493 4.162658 0.000000 34 H 4.436317 4.886854 4.869226 0.000000 35 H 2.792339 7.124762 4.744675 3.536189 0.000000 36 H 7.799149 8.818155 8.532603 5.316169 5.198979 37 H 9.084523 8.445264 9.245031 5.701572 6.801174 38 H 11.008123 9.197425 10.888894 7.080185 8.937892 39 H 9.483507 7.405355 9.496175 5.052354 8.091733 40 H 7.155475 6.468794 7.561479 2.809110 5.629084 41 H 3.371488 5.128963 4.060064 3.180578 4.515075 42 H 3.388359 7.822364 4.617674 6.935596 6.025899 43 H 2.133850 7.911400 3.967269 6.558013 4.529552 44 H 2.788523 5.163078 2.713096 3.618790 2.592109 45 H 4.095020 4.590949 3.806562 2.511067 3.091576 46 H 4.293507 7.293237 6.157286 2.655529 3.062373 47 H 4.447096 8.529565 6.765442 3.931329 2.517695 48 H 3.119438 7.773452 5.643876 3.749561 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267226 8.877220 10.190177 7.484678 5.566173 42 H 11.068919 12.228632 13.944419 11.701687 9.589299 43 H 9.644337 11.083479 13.086472 11.598470 9.273431 44 H 5.964863 7.004264 8.971424 8.267071 6.075257 45 H 4.824990 5.460606 7.270264 6.604312 4.538372 46 H 5.807142 6.867411 8.445309 6.357552 4.010943 47 H 5.388808 6.974135 8.871860 7.525293 5.128676 48 H 6.710656 8.108237 9.922736 8.075978 5.683232 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947203 4.492616 0.000000 45 H 4.550990 7.164389 6.059833 1.779224 0.000000 46 H 3.530338 6.492393 6.135797 4.755699 4.369867 47 H 4.901908 6.921624 6.028557 4.926376 4.844847 48 H 3.519745 5.195807 4.634678 4.446656 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722904 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0921882787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000056 0.000018 -0.000015 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1283 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3498 3420. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000221 -0.000004312 -0.000002116 2 9 -0.000001263 -0.000001752 -0.000000622 3 9 0.000001950 0.000004328 0.000001524 4 8 0.000000676 0.000001360 0.000000316 5 7 -0.000002624 0.000000628 0.000001537 6 7 -0.000003203 0.000002154 0.000001960 7 7 -0.000003944 0.000003471 0.000003099 8 7 0.000000887 -0.000001255 -0.000000803 9 7 0.000001295 0.000001539 0.000000489 10 6 -0.000003702 0.000002985 0.000002342 11 6 -0.000003420 0.000001893 0.000001990 12 6 -0.000001981 -0.000000223 0.000000524 13 6 0.000000007 -0.000000179 0.000000091 14 6 0.000000806 -0.000001390 -0.000001057 15 6 0.000002757 -0.000001206 -0.000001477 16 6 0.000000745 -0.000002216 -0.000001188 17 6 -0.000000028 -0.000003870 -0.000001953 18 6 0.000000435 -0.000002213 -0.000001462 19 6 0.000000880 0.000000910 -0.000000111 20 6 0.000000490 -0.000001433 -0.000000839 21 6 -0.000000245 -0.000002191 -0.000000886 22 6 -0.000000062 -0.000001467 -0.000000648 23 6 0.000001012 0.000000076 -0.000000096 24 6 0.000001694 0.000000888 -0.000000134 25 6 0.000001639 0.000000047 -0.000000549 26 6 0.000000368 0.000000698 0.000000213 27 6 0.000000923 0.000002264 0.000000869 28 6 0.000001306 0.000002774 0.000001019 29 6 0.000000508 0.000001859 0.000000743 30 6 -0.000000247 0.000000332 0.000000199 31 6 -0.000000244 -0.000000311 -0.000000057 32 1 -0.000004094 0.000004156 0.000003294 33 1 -0.000003541 0.000001326 0.000001652 34 1 0.000000689 0.000000831 0.000000137 35 1 0.000000343 -0.000002526 -0.000001258 36 1 -0.000000244 -0.000004835 -0.000002281 37 1 -0.000000865 -0.000003441 -0.000001444 38 1 -0.000000607 -0.000002072 -0.000000838 39 1 0.000002342 0.000002145 0.000000292 40 1 0.000002031 0.000000769 -0.000000214 41 1 0.000001494 0.000002987 0.000001034 42 1 0.000000743 0.000002373 0.000000905 43 1 -0.000000728 -0.000000489 -0.000000035 44 1 -0.000002588 -0.000001327 0.000000257 45 1 -0.000002243 -0.000000857 0.000000253 46 1 0.000003473 -0.000000224 -0.000001138 47 1 0.000003531 -0.000002222 -0.000002208 48 1 0.000003071 -0.000000780 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004835 RMS 0.000001840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000084 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 4.55D-13 DEPred=-2.93D-11 R=-1.55D-02 Trust test=-1.55D-02 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.95511477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244070D-03 Quartic linear search produced a step of -0.51354. Iteration 1 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 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2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 -0.00000 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-3.10787 -0.00000 -0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 -0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 -0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 -0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 -0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000021 0.000004 NO Predicted change in Energy=-2.261487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963165 7.935175 6.652511 2 9 0 -2.032122 10.792578 2.892832 3 9 0 2.331531 9.568303 -0.072463 4 8 0 1.107683 8.410888 4.417653 5 7 0 1.139598 11.153864 5.063907 6 7 0 2.169595 10.877919 5.888367 7 7 0 2.735988 12.511854 4.433114 8 7 0 -0.479090 7.355690 6.488461 9 7 0 3.707055 4.240164 12.055732 10 6 0 3.099835 11.716728 5.474170 11 6 0 1.497555 12.123470 4.200605 12 6 0 -0.086619 10.387388 5.130825 13 6 0 -0.046796 9.169962 4.171861 14 6 0 -1.327761 8.298847 4.358226 15 6 0 -1.293957 7.069436 3.440516 16 6 0 -1.458095 7.853052 5.791284 17 6 0 -2.195130 7.250804 8.028180 18 6 0 -0.874518 7.014105 7.766940 19 6 0 2.935992 4.712644 11.333153 20 6 0 0.108775 6.431314 8.698233 21 6 0 -0.140779 6.387428 10.075638 22 6 0 0.780814 5.822365 10.942781 23 6 0 1.975720 5.298447 10.436276 24 6 0 2.241153 5.346119 9.063890 25 6 0 1.310402 5.910245 8.204078 26 6 0 0.049445 9.668487 2.734893 27 6 0 1.164453 9.370394 1.952911 28 6 0 1.249242 9.868021 0.661423 29 6 0 0.262430 10.663478 0.101314 30 6 0 -0.854615 10.967657 0.872856 31 6 0 -0.938851 10.468368 2.161509 32 1 0 4.072611 11.761368 5.942233 33 1 0 0.829891 12.506547 3.440794 34 1 0 1.008736 8.009118 5.298372 35 1 0 -2.196731 8.914570 4.111028 36 1 0 -2.751929 7.043154 8.929631 37 1 0 -1.053424 6.814254 10.477926 38 1 0 0.587611 5.791365 12.009055 39 1 0 3.170262 4.940180 8.680029 40 1 0 1.505433 5.945596 7.138535 41 1 0 1.961430 8.760576 2.358347 42 1 0 0.373064 11.032137 -0.911278 43 1 0 -1.659543 11.585397 0.492328 44 1 0 -0.930272 11.037350 4.891356 45 1 0 -0.179715 10.045054 6.163225 46 1 0 -0.401036 6.477163 3.649880 47 1 0 -2.177315 6.448396 3.604672 48 1 0 -1.274200 7.375594 2.392154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813188 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668265 4.225625 4.795681 0.000000 5 N 5.451265 3.860557 5.506088 2.818259 0.000000 6 N 5.965642 5.160905 6.105147 3.062172 1.347877 7 N 7.638852 5.297476 5.397065 4.412430 2.188721 8 N 2.556041 5.210821 7.472682 2.814168 4.367566 9 N 9.345573 12.642429 13.318192 9.082506 10.162514 10 C 7.242140 5.818448 5.997596 4.001684 2.080302 11 C 6.591789 3.992514 5.048119 3.739302 1.346685 12 C 4.074726 2.992954 5.795909 2.416925 1.447609 13 C 4.022875 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721917 3.834923 5.632897 2.919275 5.023957 16 C 1.735999 4.167895 7.189359 2.963319 4.262915 17 C 1.717763 6.240396 9.564617 5.028944 5.928002 18 C 2.540231 6.274858 8.846408 4.134955 5.338601 19 C 8.191043 11.527652 12.410917 8.052568 9.166230 20 C 3.985398 7.570122 9.576349 4.820778 6.047594 21 C 4.698849 8.635695 10.918527 6.137251 7.033898 22 C 6.073531 9.870021 11.737648 7.027418 7.944480 23 C 6.757352 10.156369 11.348650 6.831149 7.990454 24 C 6.293082 9.273982 10.065185 5.680236 7.137449 25 C 4.977056 7.951036 9.106329 4.542172 6.114359 26 C 5.237167 2.370959 3.619282 2.352255 2.969695 27 C 6.417424 3.622727 2.345928 2.645530 3.586040 28 C 7.574523 4.074474 1.341556 4.031443 4.587731 29 C 7.795273 3.615827 2.347506 4.941598 5.063322 30 C 6.859033 2.344670 3.606016 4.790957 4.645048 31 C 5.539315 1.354691 4.061545 3.675828 3.635075 32 H 8.040298 6.892399 6.634566 4.726612 3.121391 33 H 6.752765 3.380690 4.819873 4.219697 2.135455 34 H 4.197042 4.772954 5.746888 0.973076 3.156188 35 H 2.829447 2.244551 6.199526 3.356615 4.129589 36 H 2.454710 7.142776 10.642164 6.093049 6.854615 37 H 4.420111 8.620822 11.417242 6.629218 7.276892 38 H 6.774696 10.722903 12.777699 8.047469 8.791824 39 H 7.120377 9.736889 9.936252 5.870937 7.470596 40 H 4.915589 7.350750 8.112025 3.693111 5.618182 41 H 6.585800 4.512556 2.588095 2.256525 3.704496 42 H 8.827938 4.507056 2.584959 5.983988 6.025382 43 H 7.278145 2.555346 4.507364 5.757014 5.377801 44 H 4.105827 2.295231 6.118575 3.357970 2.080315 45 H 3.526837 3.832189 6.739247 2.715680 2.044149 46 H 4.207861 4.675080 5.556790 2.570019 5.122944 47 H 3.481005 4.404511 6.601882 3.911972 5.939083 48 H 4.616966 3.535662 4.887086 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447667 6.414609 0.000000 9 N 9.190210 11.290178 7.630518 0.000000 10 C 1.319282 1.359562 5.732028 9.979212 0.000000 11 C 2.202630 1.318566 5.645631 11.345987 2.086793 12 C 2.430019 3.601009 3.344907 10.006730 3.469656 13 C 3.282667 4.356649 2.974071 10.027448 4.252448 14 C 4.606999 5.853981 2.479453 10.053550 5.703581 15 C 5.700238 6.844386 3.167951 10.355522 6.711071 16 C 4.724339 6.414000 1.300721 8.886790 5.983584 17 C 6.065113 8.057238 2.307928 7.753767 7.382689 18 C 5.265427 7.373968 1.381142 6.861435 6.570156 19 C 8.260972 10.415287 6.489955 1.157538 9.133001 20 C 5.649303 7.878227 2.466404 5.387165 6.875800 21 C 6.560151 8.810361 3.730928 4.830873 7.750905 22 C 7.282475 9.536652 4.876414 3.507834 8.368219 23 C 7.200803 9.415371 5.083659 2.596174 8.190266 24 C 6.378861 8.546152 4.250991 3.510430 7.362614 25 C 5.547839 7.735225 2.869658 4.834082 6.661059 26 C 3.987752 4.264529 4.440457 11.389593 4.582991 27 C 4.332523 4.299988 5.227952 11.612539 4.652983 28 C 5.402581 4.840033 6.576725 12.943874 5.477677 29 C 6.096986 5.319725 7.230972 14.001160 6.166666 30 C 5.857410 5.287004 6.687477 13.824786 6.113172 31 C 4.870281 4.779169 5.350015 12.580564 5.370577 32 H 2.098774 2.151100 6.358172 9.699330 1.080449 33 H 3.230766 2.148938 6.126421 12.281218 3.148186 34 H 3.150509 4.899664 2.014176 8.194379 4.260278 35 H 5.106709 6.113584 3.321534 10.946373 6.145230 36 H 6.940901 8.957822 3.350043 7.703747 8.247766 37 H 6.925697 9.130282 4.066798 5.637160 8.143794 38 H 8.114094 10.352554 5.836259 3.484154 9.172018 39 H 6.637127 8.692246 4.894429 3.489060 7.496939 40 H 5.131456 7.207587 2.519780 5.651058 6.214353 41 H 4.121591 4.356224 4.998768 10.840691 4.443327 42 H 7.034662 6.027893 8.306537 15.012985 6.976954 43 H 6.654326 5.975684 7.432193 14.712753 6.891129 44 H 3.260157 3.978141 4.038432 10.910308 4.128315 45 H 2.507682 4.192817 2.725451 9.139221 3.744962 46 H 5.566473 6.846304 2.972447 9.619715 6.560272 47 H 6.612984 7.848082 3.467476 10.531975 7.687565 48 H 6.029055 6.828491 4.172808 11.314970 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757626 2.549381 1.560270 0.000000 15 C 5.823534 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956351 2.519632 1.506445 2.483365 17 C 7.213123 4.762210 4.813492 3.913986 4.678853 18 C 6.667166 4.353036 4.272872 3.670875 4.347060 19 C 10.385696 8.933518 8.947000 8.926928 9.259624 20 C 7.386340 5.330581 5.292678 4.938317 5.478909 21 C 8.372714 6.360329 6.527320 6.144204 6.769032 22 C 9.256057 7.441149 7.598467 7.344074 7.883137 23 C 9.257061 7.635337 7.636890 7.540429 7.922616 24 C 8.374782 6.804550 6.617282 6.602955 6.862153 25 C 7.393713 5.607259 5.359712 5.239838 5.551390 26 C 3.205040 2.505160 1.524030 2.531367 3.009601 27 C 3.569666 3.563509 2.535950 3.625588 3.681190 28 C 4.204107 4.693594 3.806596 4.771750 4.692899 29 C 4.523416 5.049163 4.346903 5.122644 5.146820 30 C 4.235862 4.365414 3.842879 4.415226 4.688500 31 C 3.582366 3.090258 2.554043 3.111854 3.648931 32 H 3.129744 4.454817 5.178718 6.607734 7.554659 33 H 1.081590 2.861299 3.526449 4.816833 5.837200 34 H 4.286249 2.623745 1.931511 2.535160 3.104356 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138269 5.720026 5.871748 4.950027 5.679503 37 H 8.608138 6.503344 6.806549 6.303174 7.046141 38 H 10.094328 8.299883 8.557978 8.275947 8.865304 39 H 8.629186 7.271602 6.968795 7.084549 7.205240 40 H 6.840879 5.127869 4.648344 4.614639 4.772310 41 H 3.862403 3.811517 2.736678 3.877046 3.824734 42 H 5.346666 6.093769 5.429759 6.175059 6.117195 43 H 4.899807 5.042318 4.687669 5.084944 5.405494 44 H 2.747934 1.091580 2.187542 2.818089 4.240465 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982369 4.193079 2.765703 2.163124 1.091755 47 H 6.787215 4.713365 3.502533 2.171118 1.092226 48 H 5.787526 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237163 5.763762 10.335502 6.785590 27 C 4.890112 7.258675 6.596396 10.621766 7.433170 28 C 6.140459 8.542987 7.946293 11.971167 8.814870 29 C 6.575291 8.973358 8.565769 12.989016 9.583415 30 C 5.852853 8.173778 7.947287 12.763687 9.096321 31 C 4.503860 6.807994 6.584598 11.500513 7.753972 32 H 6.773953 7.998809 7.095080 8.946420 7.191454 33 H 5.693391 7.603795 7.196351 11.290257 8.066544 34 H 2.520431 4.276874 3.260449 7.141403 3.854666 35 H 2.120299 4.255844 4.327322 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023581 2.683425 4.600161 2.149240 41 H 4.929686 7.190509 6.351822 9.893566 7.003709 42 H 7.640946 10.040319 9.644300 14.015372 10.657397 43 H 6.484590 8.710029 8.627453 13.633676 9.850299 44 H 3.350854 5.077152 4.945564 9.820726 6.065270 45 H 2.564658 3.917626 3.498758 8.054215 4.423642 46 H 2.756094 4.794456 4.178837 8.560488 5.074236 47 H 2.696592 4.495731 4.397929 9.428051 5.583087 48 H 3.437421 5.712134 5.401736 10.235159 6.524639 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093789 9.061958 7.971364 6.754730 27 C 8.751024 9.672304 9.444913 8.241365 7.146400 28 C 10.132824 11.058620 10.814644 9.593379 8.518179 29 C 10.859757 11.884549 11.769892 10.607422 9.452315 30 C 10.304332 11.425938 11.472129 10.405696 9.165781 31 C 8.940046 10.082328 10.183053 9.164754 7.896091 32 H 7.982288 8.432862 8.146332 7.365759 6.854297 33 H 9.077829 10.047911 10.109718 9.213175 8.150519 34 H 5.174315 6.057491 5.889045 4.773839 3.597137 35 H 6.796320 8.068480 8.396098 7.547152 6.170820 36 H 2.925989 4.245394 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149833 8.788599 7.530011 6.536115 42 H 11.939417 12.954795 12.814471 11.632907 10.497719 43 H 11.007513 12.181126 12.313528 11.296711 10.024919 44 H 7.008699 8.169678 8.492699 7.736801 6.502458 45 H 5.355999 6.449642 6.740560 6.029465 4.845841 46 H 6.431652 7.417003 7.286529 6.129594 4.898075 47 H 6.784143 7.936642 8.077183 7.109214 5.797268 48 H 7.829242 8.930220 8.921010 7.809515 6.527318 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554552 5.485328 6.280377 7.059686 7.113798 33 H 3.026876 3.487288 3.855201 3.856298 3.435120 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018361 4.062289 36 H 7.287994 8.332390 9.610021 10.006612 9.160412 37 H 8.325715 9.172171 10.535250 11.145495 10.466501 38 H 10.066369 10.689632 12.075828 12.870024 12.364827 39 H 8.212249 8.300855 9.605830 10.714755 10.652796 40 H 5.947426 6.223842 7.576545 8.563057 8.369567 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019816 45 H 3.456556 4.470872 5.687098 6.109394 5.412457 46 H 3.350326 3.701520 4.811674 5.527906 5.299258 47 H 4.010481 4.736434 5.665496 5.999399 5.443903 48 H 2.669618 3.181068 3.946565 4.291778 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409405 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436317 4.886846 4.869235 0.000000 35 H 2.792342 7.124761 4.744675 3.536191 0.000000 36 H 7.799155 8.818188 8.532610 5.316176 5.198979 37 H 9.084518 8.445276 9.245015 5.701577 6.801167 38 H 11.008115 9.197418 10.888869 7.080186 8.937886 39 H 9.483500 7.405293 9.496148 5.052344 8.091735 40 H 7.155472 6.468751 7.561463 2.809098 5.629088 41 H 3.371488 5.128945 4.060095 3.180576 4.515075 42 H 3.388359 7.822342 4.617695 6.935595 6.025901 43 H 2.133850 7.911385 3.967272 6.558013 4.529555 44 H 2.788526 5.163078 2.713087 3.618785 2.592108 45 H 4.095022 4.590953 3.806558 2.511060 3.091578 46 H 4.293508 7.293231 6.157302 2.655536 3.062373 47 H 4.447099 8.529563 6.765452 3.931335 2.517696 48 H 3.119440 7.773446 5.643892 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877222 10.190179 7.484675 5.566169 42 H 11.068923 12.228629 13.944415 11.701684 9.589298 43 H 9.644343 11.083471 13.086462 11.598464 9.273429 44 H 5.964873 7.004247 8.971397 8.267038 6.075231 45 H 4.825007 5.460593 7.270240 6.604271 4.538338 46 H 5.807134 6.867419 8.445327 6.357585 4.010973 47 H 5.388795 6.974138 8.871874 7.525327 5.128706 48 H 6.710649 8.108240 9.922747 8.076005 5.683255 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530337 6.492394 6.135798 4.755698 4.369866 47 H 4.901909 6.921627 6.028561 4.926376 4.844847 48 H 3.519747 5.195811 4.634681 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924190334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-104647.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000032 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1631 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1631 132. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000039 -0.000004196 -0.000002086 2 9 -0.000001173 -0.000001826 -0.000000532 3 9 0.000001977 0.000004333 0.000001515 4 8 0.000000734 0.000001296 0.000000392 5 7 -0.000002778 0.000001049 0.000001432 6 7 -0.000003051 0.000002042 0.000001961 7 7 -0.000003969 0.000003164 0.000002788 8 7 0.000000737 -0.000001399 -0.000000842 9 7 0.000001213 0.000001498 0.000000390 10 6 -0.000003769 0.000003210 0.000002747 11 6 -0.000003486 0.000001770 0.000001940 12 6 -0.000001997 -0.000000347 0.000000461 13 6 0.000000006 0.000000000 0.000000000 14 6 0.000000864 -0.000001526 -0.000001063 15 6 0.000002857 -0.000001165 -0.000001477 16 6 0.000000647 -0.000002216 -0.000001249 17 6 0.000000042 -0.000003887 -0.000001914 18 6 0.000000467 -0.000002219 -0.000001292 19 6 0.000001161 0.000000849 0.000000193 20 6 0.000000566 -0.000001442 -0.000000886 21 6 -0.000000190 -0.000002202 -0.000001083 22 6 -0.000000099 -0.000001437 -0.000000670 23 6 0.000000861 0.000000119 -0.000000241 24 6 0.000001652 0.000000907 -0.000000194 25 6 0.000001433 0.000000155 -0.000000424 26 6 0.000000236 0.000000676 0.000000255 27 6 0.000001009 0.000002265 0.000000795 28 6 0.000001183 0.000002806 0.000001034 29 6 0.000000573 0.000001855 0.000000736 30 6 -0.000000220 0.000000286 0.000000187 31 6 -0.000000330 -0.000000303 0.000000002 32 1 -0.000004055 0.000004184 0.000003327 33 1 -0.000003475 0.000001288 0.000001699 34 1 0.000000693 0.000000830 0.000000196 35 1 0.000000316 -0.000002465 -0.000001304 36 1 -0.000000261 -0.000004838 -0.000002298 37 1 -0.000000875 -0.000003437 -0.000001420 38 1 -0.000000577 -0.000002088 -0.000000823 39 1 0.000002346 0.000002113 0.000000320 40 1 0.000002037 0.000000754 -0.000000234 41 1 0.000001504 0.000003023 0.000001017 42 1 0.000000731 0.000002359 0.000000925 43 1 -0.000000724 -0.000000517 -0.000000039 44 1 -0.000002588 -0.000001271 0.000000203 45 1 -0.000002180 -0.000000847 0.000000245 46 1 0.000003420 -0.000000201 -0.000001160 47 1 0.000003481 -0.000002244 -0.000002196 48 1 0.000003089 -0.000000759 -0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004838 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000038 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= -7.78D-11 DEPred=-2.26D-11 R= 3.44D+00 Trust test= 3.44D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.57307659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 -0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 -0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 -0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20444 -0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 -0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 -0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 -0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 -0.00000 0.00000 0.00000 0.00000 3.12153 D3 0.00741 -0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18403 0.00000 0.00000 0.00002 0.00002 1.18405 D6 -0.93945 0.00000 0.00000 0.00002 0.00002 -0.93944 D7 -3.03588 -0.00000 0.00000 0.00002 0.00002 -3.03586 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 0.00000 -0.00000 -0.00000 -0.00954 D11 3.13805 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0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.681874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963148 7.935228 6.652531 2 9 0 -2.032132 10.792560 2.892815 3 9 0 2.331542 9.568302 -0.072457 4 8 0 1.107689 8.410911 4.417666 5 7 0 1.139581 11.153886 5.063904 6 7 0 2.169562 10.877966 5.888393 7 7 0 2.735982 12.511862 4.433106 8 7 0 -0.479087 7.355686 6.488463 9 7 0 3.707043 4.240100 12.055711 10 6 0 3.099808 11.716767 5.474192 11 6 0 1.497555 12.123469 4.200582 12 6 0 -0.086633 10.387406 5.130817 13 6 0 -0.046796 9.169972 4.171863 14 6 0 -1.327754 8.298848 4.358230 15 6 0 -1.293937 7.069430 3.440530 16 6 0 -1.458088 7.853063 5.791291 17 6 0 -2.195115 7.250849 8.028199 18 6 0 -0.874510 7.014119 7.766948 19 6 0 2.935984 4.712594 11.333137 20 6 0 0.108779 6.431313 8.698235 21 6 0 -0.140769 6.387428 10.075641 22 6 0 0.780821 5.822350 10.942779 23 6 0 1.975716 5.298413 10.436266 24 6 0 2.241142 5.346085 9.063879 25 6 0 1.310395 5.910226 8.204073 26 6 0 0.049445 9.668486 2.734890 27 6 0 1.164459 9.370398 1.952914 28 6 0 1.249247 9.868016 0.661423 29 6 0 0.262430 10.663460 0.101306 30 6 0 -0.854621 10.967634 0.872841 31 6 0 -0.938855 10.468354 2.161498 32 1 0 4.072574 11.761423 5.942275 33 1 0 0.829905 12.506522 3.440745 34 1 0 1.008737 8.009136 5.298382 35 1 0 -2.196728 8.914563 4.111024 36 1 0 -2.751910 7.043219 8.929656 37 1 0 -1.053405 6.814267 10.477935 38 1 0 0.587623 5.791350 12.009053 39 1 0 3.170243 4.940131 8.680012 40 1 0 1.505421 5.945576 7.138529 41 1 0 1.961440 8.760589 2.358358 42 1 0 0.373064 11.032113 -0.911289 43 1 0 -1.659552 11.585364 0.492307 44 1 0 -0.930288 11.037362 4.891336 45 1 0 -0.179736 10.045080 6.163218 46 1 0 -0.401013 6.477166 3.649901 47 1 0 -2.177291 6.448385 3.604687 48 1 0 -1.274178 7.375581 2.392165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813170 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668256 4.225624 4.795683 0.000000 5 N 5.451228 3.860563 5.506092 2.818254 0.000000 6 N 5.965595 5.160911 6.105177 3.062184 1.347877 7 N 7.638816 5.297490 5.397056 4.412411 2.188721 8 N 2.556041 5.210828 7.472682 2.814171 4.367583 9 N 9.345574 12.642449 13.318191 9.082513 10.162562 10 C 7.242096 5.818459 5.997621 4.001683 2.080302 11 C 6.591759 3.992525 5.048096 3.739279 1.346685 12 C 4.074694 2.992952 5.795909 2.416924 1.447609 13 C 4.022862 2.865364 4.881538 1.403364 2.477730 14 C 2.840872 2.976943 5.884976 2.438745 3.838875 15 C 3.721938 3.834921 5.632898 2.919276 5.023956 16 C 1.735999 4.167893 7.189359 2.963318 4.262911 17 C 1.717763 6.240388 9.564614 5.028937 5.927980 18 C 2.540231 6.274860 8.846406 4.134953 5.338603 19 C 8.191043 11.527671 12.410916 8.052574 9.166275 20 C 3.985398 7.570131 9.576347 4.820779 6.047613 21 C 4.698850 8.635707 10.918525 6.137248 7.033913 22 C 6.073531 9.870036 11.737646 7.027418 7.944505 23 C 6.757352 10.156384 11.348649 6.831154 7.990492 24 C 6.293082 9.273995 10.065184 5.680244 7.137492 25 C 4.977055 7.951046 9.106329 4.542180 6.114394 26 C 5.237157 2.370959 3.619282 2.352256 2.969699 27 C 6.417418 3.622727 2.345928 2.645531 3.586043 28 C 7.574517 4.074474 1.341556 4.031445 4.587736 29 C 7.795266 3.615827 2.347506 4.941599 5.063328 30 C 6.859023 2.344670 3.606016 4.790957 4.645055 31 C 5.539302 1.354691 4.061545 3.675828 3.635081 32 H 8.040250 6.892411 6.634604 4.726616 3.121391 33 H 6.752744 3.380703 4.819818 4.219664 2.135455 34 H 4.197029 4.772953 5.746889 0.973076 3.156193 35 H 2.829444 2.244549 6.199526 3.356616 4.129590 36 H 2.454710 7.142765 10.642160 6.093041 6.854585 37 H 4.420111 8.620833 11.417239 6.629213 7.276896 38 H 6.774696 10.722920 12.777696 8.047468 8.791846 39 H 7.120377 9.736903 9.936252 5.870949 7.470648 40 H 4.915588 7.350756 8.112025 3.693124 5.618220 41 H 6.585797 4.512556 2.588095 2.256527 3.704498 42 H 8.827932 4.507057 2.584959 5.983989 6.025389 43 H 7.278133 2.555346 4.507364 5.757015 5.377808 44 H 4.105797 2.295228 6.118571 3.357969 2.080316 45 H 3.526795 3.832184 6.739249 2.715681 2.044148 46 H 4.207881 4.675078 5.556792 2.570022 5.122943 47 H 3.481039 4.404508 6.601882 3.911974 5.939083 48 H 4.616984 3.535660 4.887086 3.293608 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447683 6.414617 0.000000 9 N 9.190263 11.290222 7.630518 0.000000 10 C 1.319282 1.359562 5.732038 9.979262 0.000000 11 C 2.202630 1.318566 5.645641 11.346030 2.086793 12 C 2.430018 3.601010 3.344929 10.006773 3.469656 13 C 3.282676 4.356642 2.974079 10.027463 4.252451 14 C 4.607002 5.853977 2.479452 10.053548 5.703582 15 C 5.700246 6.844378 3.167936 10.355494 6.711074 16 C 4.724332 6.413992 1.300721 8.886790 5.983575 17 C 6.065076 8.057212 2.307928 7.753768 7.382654 18 C 5.265421 7.373963 1.381142 6.861435 6.570147 19 C 8.261020 10.415326 6.489955 1.157538 9.133045 20 C 5.649316 7.878236 2.466404 5.387166 6.875808 21 C 6.560153 8.810369 3.730929 4.830874 7.750904 22 C 7.282492 9.536670 4.876415 3.507835 8.368231 23 C 7.200843 9.415401 5.083658 2.596174 8.190300 24 C 6.378915 8.546186 4.250989 3.510431 7.362659 25 C 5.547881 7.735250 2.869655 4.834082 6.661093 26 C 3.987770 4.264528 4.440461 11.389604 4.583005 27 C 4.332549 4.299980 5.227954 11.612544 4.653001 28 C 5.402609 4.840030 6.576726 12.943878 5.477700 29 C 6.097011 5.319731 7.230975 14.001168 6.166691 30 C 5.857429 5.287017 6.687481 13.824799 6.113193 31 C 4.870296 4.779179 5.350020 12.580579 5.370594 32 H 2.098774 2.151100 6.358180 9.699382 1.080449 33 H 3.230766 2.148938 6.126431 12.281258 3.148186 34 H 3.150526 4.899655 2.014177 8.194387 4.260283 35 H 5.106709 6.113585 3.321536 10.946376 6.145231 36 H 6.940854 8.957789 3.350043 7.703749 8.247720 37 H 6.925682 9.130280 4.066800 5.637160 8.143778 38 H 8.114104 10.352570 5.836260 3.484155 9.172025 39 H 6.637197 8.692290 4.894426 3.489060 7.497001 40 H 5.131510 7.207614 2.519775 5.651058 6.214397 41 H 4.121619 4.356207 4.998769 10.840692 4.443342 42 H 7.034688 6.027901 8.306539 15.012992 6.976980 43 H 6.654342 5.975702 7.432198 14.712769 6.891151 44 H 3.260153 3.978147 4.038457 10.910356 4.128315 45 H 2.507674 4.192817 2.725479 9.139273 3.744956 46 H 5.566484 6.846291 2.972427 9.619678 6.560274 47 H 6.612990 7.848075 3.467457 10.531937 7.687566 48 H 6.029067 6.828485 4.172795 11.314942 6.890322 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333015 1.550266 0.000000 14 C 4.757620 2.549381 1.560270 0.000000 15 C 5.823522 3.914539 2.549997 1.534530 0.000000 16 C 5.431624 2.956350 2.519631 1.506444 2.483365 17 C 7.213105 4.762195 4.813485 3.913986 4.678861 18 C 6.667167 4.353045 4.272874 3.670874 4.347054 19 C 10.385735 8.933559 8.947013 8.926926 9.259598 20 C 7.386354 5.330603 5.292684 4.938316 5.478893 21 C 8.372729 6.360349 6.527326 6.144205 6.769020 22 C 9.256081 7.441177 7.598476 7.344074 7.883119 23 C 9.257094 7.635373 7.636902 7.540427 7.922592 24 C 8.374815 6.804589 6.617296 6.602951 6.862125 25 C 7.393738 5.607292 5.359723 5.239834 5.551364 26 C 3.205029 2.505160 1.524030 2.531367 3.009600 27 C 3.569645 3.563510 2.535950 3.625588 3.681190 28 C 4.204089 4.693593 3.806596 4.771750 4.692899 29 C 4.523408 5.049162 4.346903 5.122644 5.146819 30 C 4.235863 4.365412 3.842878 4.415225 4.688498 31 C 3.582368 3.090257 2.554042 3.111853 3.648930 32 H 3.129744 4.454817 5.178724 6.607735 7.554665 33 H 1.081590 2.861300 3.526429 4.816824 5.837181 34 H 4.286239 2.623753 1.931512 2.535155 3.104347 35 H 4.894163 2.767986 2.165905 1.093312 2.160812 36 H 8.138246 5.720006 5.871739 4.950027 5.679514 37 H 8.608147 6.503356 6.806553 6.303177 7.046136 38 H 10.094352 8.299909 8.557986 8.275948 8.865289 39 H 8.629225 7.271646 6.968810 7.084543 7.205206 40 H 6.840903 5.127903 4.648357 4.614632 4.772280 41 H 3.862375 3.811517 2.736678 3.877047 3.824735 42 H 5.346658 6.093768 5.429759 6.175058 6.117195 43 H 4.899815 5.042316 4.687668 5.084943 5.405493 44 H 2.747942 1.091580 2.187543 2.818092 4.240467 45 H 3.314355 1.091654 2.179216 2.761387 4.184372 46 H 5.982353 4.193080 2.765704 2.163124 1.091755 47 H 6.787206 4.713365 3.502533 2.171118 1.092226 48 H 5.787514 4.240467 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538869 4.937726 3.764526 2.456349 2.420410 25 C 4.154592 3.757233 2.486658 3.723963 1.399860 26 C 3.861347 6.237157 5.763763 10.335512 6.785594 27 C 4.890111 7.258671 6.596396 10.621771 7.433171 28 C 6.140459 8.542984 7.946292 11.971171 8.814870 29 C 6.575291 8.973354 8.565769 12.989023 9.583417 30 C 5.852852 8.173773 7.947288 12.763698 9.096326 31 C 4.503859 6.807988 6.584599 11.500527 7.753978 32 H 6.773942 7.998767 7.095066 8.946464 7.191458 33 H 5.693387 7.603787 7.196357 11.290294 8.066560 34 H 2.520425 4.276864 3.260444 7.141410 3.854666 35 H 2.120299 4.255843 4.327323 9.806130 5.703017 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817416 2.737757 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671213 3.405930 39 H 6.184766 5.878039 4.636285 2.673148 3.405366 40 H 3.773055 4.023582 2.683424 4.600162 2.149239 41 H 4.929686 7.190505 6.351821 9.893567 7.003708 42 H 7.640945 10.040316 9.644299 14.015379 10.657399 43 H 6.484589 8.710024 8.627455 13.633691 9.850305 44 H 3.350858 5.077143 4.945578 9.820772 6.065298 45 H 2.564654 3.917605 3.498769 8.054264 4.423671 46 H 2.756093 4.794463 4.178827 8.560454 5.074215 47 H 2.696593 4.495745 4.397922 9.428016 5.583067 48 H 3.437422 5.712141 5.401730 10.235133 6.524625 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042894 9.093795 9.061967 7.971373 6.754737 27 C 8.751024 9.672305 9.444917 8.241369 7.146403 28 C 10.132824 11.058622 10.814646 9.593382 8.518181 29 C 10.859760 11.884554 11.769897 10.607427 9.452318 30 C 10.304339 11.425947 11.472139 10.405703 9.165786 31 C 8.940054 10.082338 10.183064 9.164763 7.896099 32 H 7.982280 8.432868 8.146365 7.365807 6.854332 33 H 9.077850 10.047939 10.109749 9.213202 8.150539 34 H 5.174312 6.057491 5.889050 4.773849 3.597146 35 H 6.796325 8.068485 8.396101 7.547151 6.170819 36 H 2.925987 4.245394 5.259721 5.275305 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343120 9.149831 8.788599 7.530013 6.536117 42 H 11.939420 12.954799 12.814476 11.632910 10.497721 43 H 11.007522 12.181138 12.313539 11.296720 10.024925 44 H 7.008727 8.169713 8.492741 7.736842 6.502493 45 H 5.356024 6.449676 6.740605 6.029514 4.845884 46 H 6.431633 7.416979 7.286497 6.129558 4.898042 47 H 6.784128 7.936620 8.077151 7.109176 5.797234 48 H 7.829231 8.930204 8.920986 7.809487 6.527293 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554571 5.485356 6.280411 7.059719 7.113825 33 H 3.026847 3.487241 3.855152 3.856263 3.435104 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739971 4.020299 4.968255 5.018361 4.062288 36 H 7.287986 8.332385 9.610016 10.006606 9.160405 37 H 8.325718 9.172170 10.535250 11.145499 10.466509 38 H 10.066375 10.689633 12.075829 12.870030 12.364837 39 H 8.212258 8.300860 9.605833 10.714760 10.652804 40 H 5.947433 6.223846 7.576547 8.563059 8.369570 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975054 4.899990 4.950431 4.019811 45 H 3.456556 4.470874 5.687098 6.109393 5.412455 46 H 3.350326 3.701521 4.811675 5.527906 5.299257 47 H 4.010480 4.736434 5.665495 5.999398 5.443901 48 H 2.669617 3.181067 3.946565 4.291778 3.922655 31 32 33 34 35 31 C 0.000000 32 H 6.409425 0.000000 33 H 2.986489 4.162658 0.000000 34 H 4.436317 4.886855 4.869218 0.000000 35 H 2.792340 7.124763 4.744677 3.536188 0.000000 36 H 7.799146 8.818133 8.532598 5.316165 5.198978 37 H 9.084525 8.445249 9.245035 5.701571 6.801175 38 H 11.008126 9.197416 10.888900 7.080185 8.937893 39 H 9.483510 7.405364 9.496177 5.052358 8.091733 40 H 7.155477 6.468800 7.561477 2.809113 5.629083 41 H 3.371488 5.128972 4.060043 3.180577 4.515076 42 H 3.388359 7.822378 4.617661 6.935595 6.025901 43 H 2.133850 7.911411 3.967269 6.558013 4.529553 44 H 2.788522 5.163077 2.713102 3.618792 2.592110 45 H 4.095020 4.590946 3.806564 2.511071 3.091574 46 H 4.293507 7.293238 6.157276 2.655525 3.062374 47 H 4.447097 8.529566 6.765437 3.931326 2.517695 48 H 3.119439 7.773458 5.643868 3.749559 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289451 4.958237 4.298490 0.000000 40 H 4.747401 4.295793 4.958643 2.481677 0.000000 41 H 8.267224 8.877218 10.190176 7.484679 5.566174 42 H 11.068918 12.228633 13.944421 11.701688 9.589299 43 H 9.644335 11.083481 13.086476 11.598472 9.273432 44 H 5.964858 7.004269 8.971433 8.267082 6.075265 45 H 4.824980 5.460607 7.270271 6.604325 4.538382 46 H 5.807146 6.867408 8.445304 6.357543 4.010935 47 H 5.388814 6.974133 8.871855 7.525282 5.128667 48 H 6.710659 8.108236 9.922733 8.075971 5.683226 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947201 4.492615 0.000000 45 H 4.550990 7.164389 6.059832 1.779224 0.000000 46 H 3.530339 6.492395 6.135798 4.755700 4.369867 47 H 4.901910 6.921626 6.028559 4.926378 4.844845 48 H 3.519747 5.195810 4.634679 4.446657 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922154153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000042 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1360 733. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000109 -0.000004342 -0.000002143 2 9 -0.000001228 -0.000001775 -0.000000603 3 9 0.000001955 0.000004321 0.000001535 4 8 0.000000689 0.000001322 0.000000345 5 7 -0.000002648 0.000000867 0.000001393 6 7 -0.000003120 0.000002019 0.000002023 7 7 -0.000004148 0.000003415 0.000003032 8 7 0.000000864 -0.000001226 -0.000000847 9 7 0.000001274 0.000001531 0.000000456 10 6 -0.000003619 0.000003024 0.000002434 11 6 -0.000003462 0.000001889 0.000001934 12 6 -0.000002009 -0.000000248 0.000000481 13 6 -0.000000020 -0.000000146 0.000000126 14 6 0.000000834 -0.000001428 -0.000001043 15 6 0.000002770 -0.000001192 -0.000001468 16 6 0.000000644 -0.000002158 -0.000001291 17 6 -0.000000046 -0.000003849 -0.000001920 18 6 0.000000425 -0.000002251 -0.000001320 19 6 0.000000893 0.000000929 -0.000000078 20 6 0.000000516 -0.000001439 -0.000000858 21 6 -0.000000209 -0.000002209 -0.000000933 22 6 -0.000000006 -0.000001473 -0.000000665 23 6 0.000000966 0.000000092 -0.000000159 24 6 0.000001666 0.000000892 -0.000000086 25 6 0.000001602 0.000000069 -0.000000449 26 6 0.000000286 0.000000702 0.000000242 27 6 0.000001000 0.000002236 0.000000819 28 6 0.000001259 0.000002811 0.000000963 29 6 0.000000505 0.000001862 0.000000767 30 6 -0.000000210 0.000000308 0.000000209 31 6 -0.000000320 -0.000000264 -0.000000110 32 1 -0.000004054 0.000004147 0.000003313 33 1 -0.000003466 0.000001300 0.000001749 34 1 0.000000704 0.000000831 0.000000151 35 1 0.000000337 -0.000002517 -0.000001270 36 1 -0.000000247 -0.000004855 -0.000002301 37 1 -0.000000868 -0.000003440 -0.000001424 38 1 -0.000000591 -0.000002078 -0.000000847 39 1 0.000002332 0.000002138 0.000000315 40 1 0.000002037 0.000000756 -0.000000257 41 1 0.000001510 0.000002978 0.000001040 42 1 0.000000746 0.000002360 0.000000930 43 1 -0.000000706 -0.000000512 -0.000000015 44 1 -0.000002575 -0.000001325 0.000000248 45 1 -0.000002226 -0.000000855 0.000000267 46 1 0.000003471 -0.000000222 -0.000001145 47 1 0.000003523 -0.000002221 -0.000002201 48 1 0.000003081 -0.000000772 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004855 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000068 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 7.73D-11 DEPred=-1.68D-11 R=-4.60D+00 Trust test=-4.60D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.15618934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 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 0.000155 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.001551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963170 7.935161 6.652505 2 9 0 -2.032120 10.792583 2.892835 3 9 0 2.331530 9.568307 -0.072464 4 8 0 1.107681 8.410880 4.417647 5 7 0 1.139603 11.153856 5.063908 6 7 0 2.169605 10.877904 5.888358 7 7 0 2.735986 12.511854 4.433117 8 7 0 -0.479091 7.355690 6.488460 9 7 0 3.707057 4.240182 12.055739 10 6 0 3.099842 11.716716 5.474161 11 6 0 1.497553 12.123471 4.200613 12 6 0 -0.086615 10.387380 5.130828 13 6 0 -0.046797 9.169957 4.171860 14 6 0 -1.327763 8.298845 4.358224 15 6 0 -1.293962 7.069435 3.440513 16 6 0 -1.458097 7.853048 5.791281 17 6 0 -2.195134 7.250792 8.028175 18 6 0 -0.874520 7.014101 7.766938 19 6 0 2.935994 4.712658 11.333158 20 6 0 0.108774 6.431315 8.698232 21 6 0 -0.140781 6.387431 10.075637 22 6 0 0.780813 5.822373 10.942783 23 6 0 1.975721 5.298456 10.436279 24 6 0 2.241154 5.346126 9.063893 25 6 0 1.310403 5.910248 8.204080 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164452 9.370395 1.952910 28 6 0 1.249241 9.868025 0.661424 29 6 0 0.262432 10.663486 0.101317 30 6 0 -0.854613 10.967665 0.872860 31 6 0 -0.938849 10.468373 2.161512 32 1 0 4.072622 11.761352 5.942217 33 1 0 0.829882 12.506555 3.440810 34 1 0 1.008736 8.009110 5.298366 35 1 0 -2.196732 8.914571 4.111028 36 1 0 -2.751933 7.043138 8.929625 37 1 0 -1.053427 6.814257 10.477923 38 1 0 0.587609 5.791374 12.009056 39 1 0 3.170265 4.940188 8.680034 40 1 0 1.505435 5.945598 7.138537 41 1 0 1.961427 8.760573 2.358344 42 1 0 0.373066 11.032147 -0.911274 43 1 0 -1.659539 11.585408 0.492335 44 1 0 -0.930268 11.037345 4.891364 45 1 0 -0.179709 10.045044 6.163227 46 1 0 -0.401042 6.477161 3.649874 47 1 0 -2.177320 6.448396 3.604668 48 1 0 -1.274206 7.375595 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813193 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668268 4.225626 4.795679 0.000000 5 N 5.451273 3.860557 5.506085 2.818260 0.000000 6 N 5.965654 5.160904 6.105134 3.062169 1.347877 7 N 7.638860 5.297471 5.397065 4.412438 2.188721 8 N 2.556041 5.210821 7.472682 2.814167 4.367560 9 N 9.345573 12.642425 13.318194 9.082507 10.162500 10 C 7.242152 5.818444 5.997584 4.001685 2.080302 11 C 6.591795 3.992510 5.048125 3.739310 1.346685 12 C 4.074733 2.992957 5.795909 2.416925 1.447609 13 C 4.022878 2.865367 4.881537 1.403364 2.477730 14 C 2.840871 2.976947 5.884977 2.438743 3.838876 15 C 3.721912 3.834926 5.632899 2.919273 5.023957 16 C 1.735999 4.167897 7.189360 2.963320 4.262916 17 C 1.717763 6.240398 9.564618 5.028947 5.928006 18 C 2.540231 6.274858 8.846408 4.134956 5.338598 19 C 8.191042 11.527649 12.410919 8.052569 9.166218 20 C 3.985398 7.570121 9.576350 4.820779 6.047588 21 C 4.698849 8.635692 10.918528 6.137252 7.033891 22 C 6.073530 9.870017 11.737649 7.027419 7.944471 23 C 6.757352 10.156366 11.348652 6.831150 7.990443 24 C 6.293083 9.273981 10.065187 5.680236 7.137438 25 C 4.977056 7.951036 9.106331 4.542172 6.114350 26 C 5.237170 2.370959 3.619282 2.352255 2.969693 27 C 6.417425 3.622727 2.345928 2.645528 3.586037 28 C 7.574524 4.074474 1.341556 4.031442 4.587728 29 C 7.795275 3.615827 2.347506 4.941597 5.063319 30 C 6.859036 2.344670 3.606016 4.790956 4.645045 31 C 5.539318 1.354691 4.061545 3.675827 3.635072 32 H 8.040311 6.892395 6.634549 4.726611 3.121391 33 H 6.752767 3.380685 4.819890 4.219708 2.135455 34 H 4.197046 4.772956 5.746886 0.973076 3.156188 35 H 2.829448 2.244554 6.199527 3.356615 4.129589 36 H 2.454710 7.142779 10.642165 6.093052 6.854620 37 H 4.420110 8.620817 11.417241 6.629219 7.276886 38 H 6.774696 10.722899 12.777699 8.047470 8.791814 39 H 7.120377 9.736889 9.936255 5.870937 7.470584 40 H 4.915589 7.350751 8.112027 3.693111 5.618173 41 H 6.585801 4.512557 2.588095 2.256523 3.704494 42 H 8.827941 4.507056 2.584959 5.983987 6.025379 43 H 7.278148 2.555345 4.507364 5.757014 5.377798 44 H 4.105831 2.295235 6.118577 3.357970 2.080315 45 H 3.526847 3.832193 6.739246 2.715679 2.044150 46 H 4.207856 4.675082 5.556792 2.570017 5.122943 47 H 3.480996 4.404515 6.601884 3.911970 5.939083 48 H 4.616961 3.535665 4.887089 3.293605 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447663 6.414607 0.000000 9 N 9.190196 11.290169 7.630519 0.000000 10 C 1.319282 1.359562 5.732025 9.979201 0.000000 11 C 2.202630 1.318566 5.645627 11.345976 2.086793 12 C 2.430019 3.601009 3.344899 10.006717 3.469656 13 C 3.282664 4.356651 2.974068 10.027445 4.252447 14 C 4.606998 5.853983 2.479454 10.053551 5.703581 15 C 5.700235 6.844390 3.167955 10.355530 6.711070 16 C 4.724341 6.414002 1.300721 8.886790 5.983586 17 C 6.065122 8.057243 2.307928 7.753767 7.382698 18 C 5.265428 7.373968 1.381142 6.861435 6.570157 19 C 8.260960 10.415279 6.489955 1.157538 9.132991 20 C 5.649298 7.878224 2.466404 5.387165 6.875798 21 C 6.560148 8.810357 3.730928 4.830873 7.750903 22 C 7.282469 9.536646 4.876414 3.507834 8.368214 23 C 7.200793 9.415364 5.083659 2.596174 8.190258 24 C 6.378848 8.546146 4.250992 3.510431 7.362604 25 C 5.547828 7.735222 2.869659 4.834082 6.661053 26 C 3.987745 4.264529 4.440456 11.389592 4.582985 27 C 4.332513 4.299990 5.227952 11.612540 4.652974 28 C 5.402570 4.840032 6.576725 12.943875 5.477666 29 C 6.096977 5.319720 7.230972 14.001160 6.166655 30 C 5.857403 5.286999 6.687476 13.824784 6.113163 31 C 4.870275 4.779165 5.350014 12.580562 5.370571 32 H 2.098774 2.151100 6.358170 9.699319 1.080449 33 H 3.230766 2.148938 6.126417 12.281207 3.148186 34 H 3.150506 4.899669 2.014177 8.194379 4.260279 35 H 5.106709 6.113583 3.321534 10.946373 6.145230 36 H 6.940912 8.957829 3.350043 7.703746 8.247777 37 H 6.925697 9.130277 4.066796 5.637160 8.143795 38 H 8.114089 10.352547 5.836259 3.484154 9.172014 39 H 6.637111 8.692239 4.894430 3.489060 7.496927 40 H 5.131443 7.207585 2.519782 5.651058 6.214346 41 H 4.121580 4.356229 4.998768 10.840693 4.443319 42 H 7.034652 6.027888 8.306538 15.012985 6.976942 43 H 6.654320 5.975677 7.432193 14.712750 6.891120 44 H 3.260158 3.978139 4.038423 10.910292 4.128315 45 H 2.507685 4.192817 2.725441 9.139205 3.744964 46 H 5.566468 6.846308 2.972452 9.619725 6.560270 47 H 6.612982 7.848085 3.467480 10.531985 7.687564 48 H 6.029052 6.828495 4.172811 11.314978 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549381 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956350 2.519632 1.506445 2.483365 17 C 7.213125 4.762211 4.813493 3.913986 4.678851 18 C 6.667164 4.353031 4.272871 3.670875 4.347062 19 C 10.385686 8.933506 8.946997 8.926929 9.259632 20 C 7.386335 5.330573 5.292675 4.938318 5.478913 21 C 8.372706 6.360319 6.527317 6.144204 6.769035 22 C 9.256048 7.441138 7.598464 7.344074 7.883141 23 C 9.257052 7.635325 7.636887 7.540430 7.922622 24 C 8.374775 6.804539 6.617280 6.602957 6.862161 25 C 7.393708 5.607249 5.359710 5.239840 5.551397 26 C 3.205043 2.505160 1.524030 2.531368 3.009603 27 C 3.569672 3.563509 2.535949 3.625588 3.681192 28 C 4.204112 4.693594 3.806596 4.771751 4.692901 29 C 4.523417 5.049163 4.346903 5.122646 5.146823 30 C 4.235860 4.365415 3.842879 4.415227 4.688503 31 C 3.582365 3.090259 2.554044 3.111856 3.648934 32 H 3.129744 4.454817 5.178716 6.607733 7.554656 33 H 1.081590 2.861298 3.526454 4.816835 5.837207 34 H 4.286254 2.623744 1.931510 2.535161 3.104356 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138272 5.720029 5.871750 4.950027 5.679500 37 H 8.608129 6.503335 6.806546 6.303173 7.046143 38 H 10.094318 8.299872 8.557975 8.275947 8.865308 39 H 8.629180 7.271591 6.968792 7.084552 7.205248 40 H 6.840876 5.127860 4.648343 4.614642 4.772318 41 H 3.862411 3.811515 2.736677 3.877046 3.824735 42 H 5.346667 6.093770 5.429759 6.175060 6.117198 43 H 4.899803 5.042319 4.687669 5.084945 5.405498 44 H 2.747930 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184373 46 H 5.982374 4.193078 2.765703 2.163124 1.091755 47 H 6.787218 4.713365 3.502532 2.171119 1.092226 48 H 5.787531 4.240470 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763762 10.335501 6.785589 27 C 4.890112 7.258676 6.596397 10.621767 7.433170 28 C 6.140460 8.542989 7.946293 11.971168 8.814870 29 C 6.575292 8.973359 8.565769 12.989016 9.583414 30 C 5.852854 8.173780 7.947287 12.763685 9.096320 31 C 4.503861 6.807996 6.584598 11.500511 7.753971 32 H 6.773956 7.998821 7.095083 8.946410 7.191454 33 H 5.693390 7.603794 7.196347 11.290247 8.066537 34 H 2.520433 4.276877 3.260451 7.141402 3.854667 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184770 5.878037 4.636286 2.673148 3.405366 40 H 3.773060 4.023580 2.683425 4.600161 2.149240 41 H 4.929686 7.190509 6.351822 9.893567 7.003710 42 H 7.640947 10.040321 9.644300 14.015372 10.657397 43 H 6.484591 8.710031 8.627453 13.633674 9.850298 44 H 3.350851 5.077150 4.945556 9.820710 6.065259 45 H 2.564657 3.917628 3.498752 8.054199 4.423631 46 H 2.756094 4.794454 4.178839 8.560498 5.074242 47 H 2.696591 4.495728 4.397931 9.428060 5.583092 48 H 3.437422 5.712132 5.401737 10.235166 6.524643 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093787 9.061957 7.971364 6.754730 27 C 8.751023 9.672304 9.444914 8.241366 7.146401 28 C 10.132823 11.058620 10.814644 9.593381 8.518180 29 C 10.859755 11.884548 11.769891 10.607423 9.452316 30 C 10.304329 11.425935 11.472127 10.405695 9.165781 31 C 8.940043 10.082325 10.183051 9.164753 7.896091 32 H 7.982290 8.432861 8.146325 7.365749 6.854290 33 H 9.077819 10.047900 10.109709 9.213169 8.150515 34 H 5.174316 6.057492 5.889045 4.773838 3.597137 35 H 6.796318 8.068478 8.396098 7.547152 6.170821 36 H 2.925989 4.245394 5.259718 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149834 8.788600 7.530012 6.536116 42 H 11.939415 12.954793 12.814471 11.632908 10.497720 43 H 11.007510 12.181123 12.313525 11.296710 10.024919 44 H 7.008686 8.169664 8.492685 7.736788 6.502447 45 H 5.355987 6.449629 6.740545 6.029450 4.845828 46 H 6.431657 7.417010 7.286538 6.129604 4.898083 47 H 6.784147 7.936648 8.077191 7.109223 5.797275 48 H 7.829246 8.930225 8.921016 7.809523 6.527325 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554545 5.485317 6.280362 7.059672 7.113787 33 H 3.026884 3.487303 3.855216 3.856308 3.435124 34 H 3.200808 3.615166 5.001464 5.883196 5.640055 35 H 2.739972 4.020299 4.968257 5.018363 4.062291 36 H 7.287995 8.332391 9.610022 10.006614 9.160414 37 H 8.325712 9.172169 10.535248 11.145493 10.466498 38 H 10.066366 10.689631 12.075827 12.870022 12.364823 39 H 8.212249 8.300856 9.605832 10.714757 10.652797 40 H 5.947428 6.223844 7.576547 8.563059 8.369569 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950439 4.019820 45 H 3.456556 4.470871 5.687097 6.109395 5.412459 46 H 3.350327 3.701521 4.811676 5.527908 5.299260 47 H 4.010483 4.736436 5.665499 5.999403 5.443907 48 H 2.669621 3.181071 3.946569 4.291783 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409397 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436318 4.886846 4.869241 0.000000 35 H 2.792343 7.124761 4.744674 3.536192 0.000000 36 H 7.799157 8.818202 8.532608 5.316179 5.198979 37 H 9.084514 8.445280 9.245003 5.701579 6.801164 38 H 11.008111 9.197417 10.888856 7.080188 8.937884 39 H 9.483500 7.405279 9.496144 5.052343 8.091736 40 H 7.155473 6.468742 7.561462 2.809096 5.629090 41 H 3.371487 5.128934 4.060112 3.180574 4.515075 42 H 3.388359 7.822327 4.617704 6.935594 6.025903 43 H 2.133850 7.911374 3.967271 6.558013 4.529557 44 H 2.788529 5.163079 2.713082 3.618783 2.592108 45 H 4.095024 4.590956 3.806555 2.511057 3.091581 46 H 4.293510 7.293228 6.157310 2.655535 3.062373 47 H 4.447103 8.529561 6.765456 3.931335 2.517696 48 H 3.119444 7.773442 5.643901 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309662 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747396 4.295794 4.958644 2.481677 0.000000 41 H 8.267229 8.877221 10.190179 7.484677 5.566171 42 H 11.068925 12.228626 13.944413 11.701687 9.589301 43 H 9.644345 11.083467 13.086458 11.598464 9.273431 44 H 5.964872 7.004234 8.971382 8.267025 6.075222 45 H 4.825011 5.460584 7.270227 6.604256 4.538325 46 H 5.807132 6.867423 8.445333 6.357596 4.010982 47 H 5.388790 6.974140 8.871880 7.525337 5.128715 48 H 6.710646 8.108241 9.922751 8.076014 5.683263 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467861 5.947210 4.492624 0.000000 45 H 4.550985 7.164391 6.059838 1.779223 0.000000 46 H 3.530337 6.492397 6.135801 4.755697 4.369864 47 H 4.901910 6.921631 6.028566 4.926375 4.844848 48 H 3.519749 5.195815 4.634685 4.446658 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924651515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000056 -0.000016 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3117 1653. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2427 2170. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000055 -0.000004197 -0.000002057 2 9 -0.000001096 -0.000001878 -0.000000430 3 9 0.000001969 0.000004334 0.000001513 4 8 0.000000772 0.000001209 0.000000472 5 7 -0.000003012 0.000001281 0.000001465 6 7 -0.000002824 0.000001872 0.000001765 7 7 -0.000003885 0.000002891 0.000002627 8 7 0.000000661 -0.000001409 -0.000000888 9 7 0.000001141 0.000001509 0.000000311 10 6 -0.000003863 0.000003453 0.000003031 11 6 -0.000003471 0.000001801 0.000002009 12 6 -0.000002018 -0.000000473 0.000000404 13 6 0.000000035 0.000000192 -0.000000087 14 6 0.000000934 -0.000001646 -0.000001069 15 6 0.000002971 -0.000001144 -0.000001478 16 6 0.000000613 -0.000002252 -0.000001233 17 6 0.000000075 -0.000003918 -0.000001898 18 6 0.000000460 -0.000002217 -0.000001210 19 6 0.000001231 0.000000877 0.000000287 20 6 0.000000632 -0.000001450 -0.000000914 21 6 -0.000000120 -0.000002242 -0.000001188 22 6 0.000000002 -0.000001474 -0.000000753 23 6 0.000000803 0.000000123 -0.000000306 24 6 0.000001613 0.000000923 -0.000000068 25 6 0.000001302 0.000000220 -0.000000316 26 6 0.000000142 0.000000628 0.000000286 27 6 0.000001071 0.000002254 0.000000705 28 6 0.000001083 0.000002822 0.000001063 29 6 0.000000653 0.000001850 0.000000746 30 6 -0.000000177 0.000000261 0.000000157 31 6 -0.000000418 -0.000000306 0.000000069 32 1 -0.000004048 0.000004185 0.000003317 33 1 -0.000003501 0.000001317 0.000001717 34 1 0.000000691 0.000000853 0.000000254 35 1 0.000000278 -0.000002385 -0.000001349 36 1 -0.000000287 -0.000004850 -0.000002319 37 1 -0.000000903 -0.000003439 -0.000001405 38 1 -0.000000562 -0.000002089 -0.000000854 39 1 0.000002314 0.000002119 0.000000339 40 1 0.000002037 0.000000745 -0.000000265 41 1 0.000001496 0.000003048 0.000000995 42 1 0.000000724 0.000002358 0.000000940 43 1 -0.000000719 -0.000000517 -0.000000043 44 1 -0.000002598 -0.000001210 0.000000137 45 1 -0.000002119 -0.000000852 0.000000225 46 1 0.000003349 -0.000000170 -0.000001185 47 1 0.000003412 -0.000002276 -0.000002180 48 1 0.000003103 -0.000000730 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004850 RMS 0.000001837 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 0.000000066 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= -1.86D-11 DEPred=-3.00D-11 R= 6.21D-01 Trust test= 6.21D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-5.78363634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244067D-03 Quartic linear search produced a step of -0.29316. Iteration 1 RMS(Cart)= 0.00000938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 0.00000 2.12363 A11 2.15138 0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 0.00000 -0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 -0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 -0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 -0.00000 0.00000 -0.00000 1.90095 A37 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 0.00000 1.89467 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0.00389 0.00000 -0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 -0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.028096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963164 7.935176 6.652511 2 9 0 -2.032123 10.792576 2.892832 3 9 0 2.331533 9.568307 -0.072462 4 8 0 1.107684 8.410888 4.417653 5 7 0 1.139598 11.153865 5.063905 6 7 0 2.169595 10.877922 5.888366 7 7 0 2.735987 12.511856 4.433111 8 7 0 -0.479089 7.355690 6.488461 9 7 0 3.707052 4.240159 12.055732 10 6 0 3.099834 11.716731 5.474167 11 6 0 1.497555 12.123470 4.200602 12 6 0 -0.086619 10.387388 5.130825 13 6 0 -0.046796 9.169962 4.171861 14 6 0 -1.327760 8.298847 4.358226 15 6 0 -1.293957 7.069435 3.440517 16 6 0 -1.458094 7.853052 5.791284 17 6 0 -2.195129 7.250804 8.028181 18 6 0 -0.874518 7.014105 7.766941 19 6 0 2.935991 4.712641 11.333153 20 6 0 0.108775 6.431314 8.698234 21 6 0 -0.140779 6.387429 10.075639 22 6 0 0.780814 5.822366 10.942782 23 6 0 1.975719 5.298445 10.436276 24 6 0 2.241151 5.346116 9.063890 25 6 0 1.310401 5.910243 8.204079 26 6 0 0.049445 9.668487 2.734893 27 6 0 1.164454 9.370396 1.952911 28 6 0 1.249242 9.868023 0.661424 29 6 0 0.262430 10.663479 0.101315 30 6 0 -0.854616 10.967656 0.872856 31 6 0 -0.938851 10.468367 2.161509 32 1 0 4.072610 11.761372 5.942231 33 1 0 0.829890 12.506545 3.440790 34 1 0 1.008737 8.009119 5.298373 35 1 0 -2.196730 8.914570 4.111028 36 1 0 -2.751928 7.043155 8.929632 37 1 0 -1.053423 6.814257 10.477927 38 1 0 0.587611 5.791366 12.009056 39 1 0 3.170260 4.940174 8.680029 40 1 0 1.505432 5.945593 7.138536 41 1 0 1.961432 8.760578 2.358348 42 1 0 0.373064 11.032138 -0.911277 43 1 0 -1.659544 11.585395 0.492328 44 1 0 -0.930272 11.037350 4.891355 45 1 0 -0.179715 10.045055 6.163225 46 1 0 -0.401036 6.477163 3.649880 47 1 0 -2.177314 6.448395 3.604673 48 1 0 -1.274200 7.375593 2.392154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813186 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668265 4.225624 4.795681 0.000000 5 N 5.451264 3.860557 5.506086 2.818259 0.000000 6 N 5.965642 5.160905 6.105144 3.062174 1.347877 7 N 7.638852 5.297476 5.397060 4.412431 2.188721 8 N 2.556041 5.210821 7.472683 2.814168 4.367567 9 N 9.345573 12.642430 13.318195 9.082508 10.162519 10 C 7.242140 5.818448 5.997592 4.001685 2.080302 11 C 6.591789 3.992513 5.048114 3.739302 1.346685 12 C 4.074725 2.992955 5.795908 2.416925 1.447609 13 C 4.022875 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438744 3.838876 15 C 3.721917 3.834922 5.632899 2.919275 5.023957 16 C 1.735999 4.167894 7.189360 2.963319 4.262916 17 C 1.717763 6.240395 9.564617 5.028945 5.928003 18 C 2.540231 6.274857 8.846409 4.134956 5.338602 19 C 8.191043 11.527654 12.410920 8.052570 9.166235 20 C 3.985398 7.570122 9.576350 4.820779 6.047596 21 C 4.698849 8.635694 10.918528 6.137251 7.033899 22 C 6.073530 9.870021 11.737650 7.027419 7.944482 23 C 6.757352 10.156369 11.348653 6.831151 7.990458 24 C 6.293082 9.273983 10.065188 5.680238 7.137454 25 C 4.977055 7.951037 9.106332 4.542174 6.114363 26 C 5.237167 2.370959 3.619282 2.352255 2.969694 27 C 6.417424 3.622727 2.345928 2.645530 3.586037 28 C 7.574523 4.074474 1.341556 4.031443 4.587729 29 C 7.795272 3.615827 2.347506 4.941598 5.063320 30 C 6.859033 2.344670 3.606016 4.790957 4.645047 31 C 5.539314 1.354691 4.061545 3.675827 3.635074 32 H 8.040298 6.892399 6.634563 4.726613 3.121391 33 H 6.752764 3.380690 4.819867 4.219696 2.135455 34 H 4.197042 4.772954 5.746888 0.973076 3.156188 35 H 2.829447 2.244550 6.199527 3.356615 4.129589 36 H 2.454710 7.142775 10.642164 6.093050 6.854615 37 H 4.420110 8.620820 11.417242 6.629218 7.276892 38 H 6.774696 10.722903 12.777700 8.047470 8.791825 39 H 7.120377 9.736891 9.936256 5.870939 7.470601 40 H 4.915589 7.350751 8.112028 3.693114 5.618186 41 H 6.585801 4.512556 2.588095 2.256525 3.704494 42 H 8.827938 4.507056 2.584959 5.983988 6.025380 43 H 7.278144 2.555346 4.507364 5.757014 5.377800 44 H 4.105825 2.295231 6.118574 3.357970 2.080315 45 H 3.526837 3.832189 6.739247 2.715680 2.044149 46 H 4.207862 4.675079 5.556792 2.570020 5.122944 47 H 3.481005 4.404510 6.601884 3.911972 5.939083 48 H 4.616966 3.535660 4.887089 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447669 6.414610 0.000000 9 N 9.190216 11.290186 7.630519 0.000000 10 C 1.319282 1.359562 5.732029 9.979220 0.000000 11 C 2.202630 1.318566 5.645632 11.345993 2.086793 12 C 2.430018 3.601009 3.344907 10.006733 3.469656 13 C 3.282667 4.356648 2.974071 10.027450 4.252448 14 C 4.607000 5.853981 2.479453 10.053551 5.703582 15 C 5.700238 6.844386 3.167952 10.355522 6.711072 16 C 4.724340 6.414000 1.300721 8.886790 5.983584 17 C 6.065114 8.057239 2.307928 7.753767 7.382690 18 C 5.265429 7.373969 1.381142 6.861435 6.570157 19 C 8.260978 10.415294 6.489955 1.157538 9.133008 20 C 5.649306 7.878230 2.466404 5.387166 6.875803 21 C 6.560152 8.810363 3.730928 4.830874 7.750907 22 C 7.282478 9.536656 4.876414 3.507835 8.368222 23 C 7.200808 9.415376 5.083659 2.596174 8.190272 24 C 6.378868 8.546158 4.250992 3.510431 7.362620 25 C 5.547844 7.735230 2.869658 4.834082 6.661065 26 C 3.987751 4.264528 4.440457 11.389595 4.582990 27 C 4.332522 4.299985 5.227953 11.612542 4.652980 28 C 5.402580 4.840029 6.576725 12.943877 5.477674 29 C 6.096985 5.319721 7.230973 14.001163 6.166664 30 C 5.857409 5.287002 6.687477 13.824788 6.113171 31 C 4.870280 4.779168 5.350015 12.580566 5.370576 32 H 2.098774 2.151100 6.358174 9.699339 1.080449 33 H 3.230766 2.148938 6.126421 12.281223 3.148186 34 H 3.150509 4.899664 2.014177 8.194381 4.260278 35 H 5.106708 6.113583 3.321534 10.946373 6.145229 36 H 6.940902 8.957823 3.350043 7.703746 8.247767 37 H 6.925697 9.130282 4.066797 5.637160 8.143794 38 H 8.114097 10.352557 5.836259 3.484154 9.172021 39 H 6.637135 8.692253 4.894429 3.489060 7.496948 40 H 5.131462 7.207593 2.519780 5.651058 6.214360 41 H 4.121590 4.356221 4.998769 10.840694 4.443324 42 H 7.034661 6.027890 8.306538 15.012988 6.976951 43 H 6.654325 5.975683 7.432193 14.712755 6.891128 44 H 3.260157 3.978141 4.038433 10.910311 4.128315 45 H 2.507682 4.192817 2.725452 9.139224 3.744962 46 H 5.566474 6.846304 2.972448 9.619715 6.560273 47 H 6.612985 7.848082 3.467476 10.531974 7.687565 48 H 6.029056 6.828491 4.172808 11.314971 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956351 2.519632 1.506445 2.483365 17 C 7.213124 4.762210 4.813492 3.913986 4.678853 18 C 6.667167 4.353037 4.272872 3.670875 4.347061 19 C 10.385701 8.933521 8.947001 8.926929 9.259625 20 C 7.386342 5.330582 5.292678 4.938317 5.478909 21 C 8.372715 6.360329 6.527320 6.144204 6.769032 22 C 9.256060 7.441150 7.598468 7.344074 7.883137 23 C 9.257065 7.635339 7.636891 7.540430 7.922616 24 C 8.374786 6.804553 6.617284 6.602956 6.862153 25 C 7.393717 5.607262 5.359714 5.239838 5.551390 26 C 3.205038 2.505159 1.524030 2.531367 3.009601 27 C 3.569662 3.563509 2.535950 3.625588 3.681192 28 C 4.204103 4.693593 3.806597 4.771751 4.692900 29 C 4.523413 5.049162 4.346903 5.122645 5.146820 30 C 4.235860 4.365413 3.842879 4.415225 4.688499 31 C 3.582365 3.090258 2.554043 3.111854 3.648931 32 H 3.129744 4.454817 5.178718 6.607734 7.554660 33 H 1.081590 2.861299 3.526447 4.816832 5.837198 34 H 4.286249 2.623746 1.931511 2.535160 3.104357 35 H 4.894160 2.767987 2.165905 1.093312 2.160812 36 H 8.138270 5.720026 5.871748 4.950027 5.679503 37 H 8.608138 6.503343 6.806548 6.303174 7.046141 38 H 10.094330 8.299883 8.557979 8.275947 8.865304 39 H 8.629192 7.271606 6.968797 7.084550 7.205240 40 H 6.840884 5.127872 4.648346 4.614640 4.772310 41 H 3.862399 3.811516 2.736678 3.877047 3.824736 42 H 5.346662 6.093768 5.429759 6.175059 6.117196 43 H 4.899805 5.042318 4.687669 5.084943 5.405493 44 H 2.747934 1.091580 2.187542 2.818089 4.240465 45 H 3.314352 1.091654 2.179216 2.761389 4.184374 46 H 5.982368 4.193080 2.765703 2.163124 1.091755 47 H 6.787214 4.713365 3.502533 2.171118 1.092226 48 H 5.787525 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237163 5.763762 10.335504 6.785591 27 C 4.890113 7.258676 6.596397 10.621769 7.433171 28 C 6.140460 8.542988 7.946293 11.971170 8.814871 29 C 6.575292 8.973358 8.565769 12.989019 9.583415 30 C 5.852853 8.173778 7.947287 12.763688 9.096321 31 C 4.503860 6.807994 6.584598 11.500515 7.753972 32 H 6.773953 7.998810 7.095082 8.946428 7.191457 33 H 5.693390 7.603795 7.196352 11.290261 8.066545 34 H 2.520432 4.276875 3.260450 7.141404 3.854667 35 H 2.120298 4.255844 4.327322 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934539 37 H 4.817413 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773059 4.023580 2.683425 4.600162 2.149240 41 H 4.929687 7.190509 6.351823 9.893569 7.003711 42 H 7.640946 10.040319 9.644300 14.015375 10.657398 43 H 6.484590 8.710029 8.627453 13.633678 9.850299 44 H 3.350854 5.077151 4.945564 9.820728 6.065271 45 H 2.564658 3.917626 3.498759 8.054218 4.423644 46 H 2.756094 4.794456 4.178837 8.560489 5.074237 47 H 2.696592 4.495731 4.397929 9.428051 5.583087 48 H 3.437422 5.712134 5.401736 10.235159 6.524639 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093789 9.061960 7.971366 6.754732 27 C 8.751024 9.672305 9.444915 8.241367 7.146402 28 C 10.132825 11.058621 10.814646 9.593382 8.518181 29 C 10.859757 11.884550 11.769893 10.607424 9.452316 30 C 10.304332 11.425938 11.472130 10.405697 9.165782 31 C 8.940046 10.082328 10.183054 9.164755 7.896093 32 H 7.982291 8.432866 8.146338 7.365766 6.854303 33 H 9.077830 10.047913 10.109721 9.213179 8.150522 34 H 5.174315 6.057491 5.889046 4.773841 3.597139 35 H 6.796319 8.068480 8.396098 7.547152 6.170820 36 H 2.925988 4.245393 5.259718 5.275301 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149835 8.788601 7.530013 6.536117 42 H 11.939417 12.954795 12.814473 11.632909 10.497720 43 H 11.007513 12.181127 12.313529 11.296712 10.024920 44 H 7.008699 8.169679 8.492701 7.736803 6.502460 45 H 5.355999 6.449643 6.740562 6.029468 4.845844 46 H 6.431653 7.417004 7.286530 6.129594 4.898075 47 H 6.784143 7.936642 8.077183 7.109213 5.797267 48 H 7.829243 8.930221 8.921010 7.809516 6.527318 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554551 5.485327 6.280374 7.059684 7.113797 33 H 3.026873 3.487284 3.855195 3.856293 3.435116 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062289 36 H 7.287994 8.332390 9.610021 10.006612 9.160412 37 H 8.325714 9.172170 10.535249 11.145495 10.466500 38 H 10.066369 10.689633 12.075829 12.870024 12.364827 39 H 8.212251 8.300858 9.605833 10.714758 10.652799 40 H 5.947429 6.223845 7.576548 8.563059 8.369569 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899993 4.950435 4.019816 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350326 3.701521 4.811676 5.527906 5.299257 47 H 4.010482 4.736435 5.665497 5.999400 5.443902 48 H 2.669619 3.181070 3.946567 4.291779 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409404 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886847 4.869234 0.000000 35 H 2.792341 7.124761 4.744674 3.536192 0.000000 36 H 7.799154 8.818189 8.532610 5.316177 5.198979 37 H 9.084517 8.445276 9.245015 5.701577 6.801166 38 H 11.008115 9.197421 10.888871 7.080187 8.937886 39 H 9.483502 7.405303 9.496153 5.052346 8.091735 40 H 7.155473 6.468758 7.561466 2.809101 5.629088 41 H 3.371488 5.128943 4.060090 3.180576 4.515076 42 H 3.388359 7.822340 4.617689 6.935595 6.025901 43 H 2.133850 7.911384 3.967269 6.558013 4.529554 44 H 2.788525 5.163078 2.713087 3.618785 2.592107 45 H 4.095022 4.590953 3.806558 2.511060 3.091579 46 H 4.293507 7.293233 6.157300 2.655537 3.062373 47 H 4.447099 8.529563 6.765450 3.931336 2.517696 48 H 3.119440 7.773447 5.643890 3.749568 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877222 10.190180 7.484678 5.566173 42 H 11.068923 12.228628 13.944416 11.701688 9.589301 43 H 9.644342 11.083470 13.086462 11.598466 9.273431 44 H 5.964872 7.004246 8.971398 8.267041 6.075234 45 H 4.825007 5.460593 7.270241 6.604275 4.538341 46 H 5.807135 6.867420 8.445327 6.357585 4.010973 47 H 5.388795 6.974138 8.871874 7.525325 5.128705 48 H 6.710649 8.108240 9.922747 8.076005 5.683255 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947206 4.492619 0.000000 45 H 4.550987 7.164389 6.059835 1.779224 0.000000 46 H 3.530339 6.492395 6.135798 4.755697 4.369867 47 H 4.901911 6.921628 6.028561 4.926375 4.844848 48 H 3.519750 5.195811 4.634680 4.446656 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923702104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2233 1110. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3092 1478. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000054 -0.000004293 -0.000002126 2 9 -0.000001148 -0.000001808 -0.000000545 3 9 0.000001976 0.000004320 0.000001498 4 8 0.000000738 0.000001291 0.000000408 5 7 -0.000002830 0.000001175 0.000001447 6 7 -0.000002947 0.000001908 0.000001797 7 7 -0.000004049 0.000003203 0.000002848 8 7 0.000000756 -0.000001264 -0.000000949 9 7 0.000001191 0.000001572 0.000000375 10 6 -0.000003705 0.000003198 0.000002784 11 6 -0.000003544 0.000001759 0.000002020 12 6 -0.000001970 -0.000000406 0.000000398 13 6 -0.000000074 0.000000075 -0.000000029 14 6 0.000000924 -0.000001520 -0.000000990 15 6 0.000002866 -0.000001146 -0.000001441 16 6 0.000000571 -0.000002210 -0.000001291 17 6 -0.000000040 -0.000003884 -0.000001913 18 6 0.000000424 -0.000002256 -0.000001209 19 6 0.000000972 0.000000915 0.000000009 20 6 0.000000588 -0.000001446 -0.000000877 21 6 -0.000000153 -0.000002255 -0.000001010 22 6 0.000000135 -0.000001536 -0.000000774 23 6 0.000000912 0.000000101 -0.000000202 24 6 0.000001621 0.000000907 0.000000083 25 6 0.000001503 0.000000120 -0.000000378 26 6 0.000000227 0.000000641 0.000000222 27 6 0.000001001 0.000002222 0.000000800 28 6 0.000001159 0.000002800 0.000001055 29 6 0.000000614 0.000001873 0.000000707 30 6 -0.000000231 0.000000294 0.000000243 31 6 -0.000000366 -0.000000294 -0.000000001 32 1 -0.000004015 0.000004160 0.000003304 33 1 -0.000003477 0.000001347 0.000001761 34 1 0.000000679 0.000000821 0.000000198 35 1 0.000000321 -0.000002473 -0.000001310 36 1 -0.000000272 -0.000004859 -0.000002298 37 1 -0.000000911 -0.000003432 -0.000001422 38 1 -0.000000582 -0.000002076 -0.000000876 39 1 0.000002294 0.000002152 0.000000325 40 1 0.000002031 0.000000759 -0.000000291 41 1 0.000001493 0.000003015 0.000001004 42 1 0.000000736 0.000002366 0.000000929 43 1 -0.000000706 -0.000000504 -0.000000033 44 1 -0.000002589 -0.000001253 0.000000193 45 1 -0.000002159 -0.000000868 0.000000256 46 1 0.000003413 -0.000000199 -0.000001169 47 1 0.000003473 -0.000002254 -0.000002196 48 1 0.000003096 -0.000000759 -0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004859 RMS 0.000001837 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 0.000000048 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -4.55D-11 DEPred=-1.03D-11 R= 4.42D+00 Trust test= 4.42D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.63576916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 -0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 -0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12152 0.00000 0.00000 -0.00000 -0.00000 3.12152 D3 0.00741 0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18403 -0.00000 0.00000 -0.00001 -0.00001 1.18402 D6 -0.93946 0.00000 0.00000 -0.00001 -0.00001 -0.93947 D7 -3.03588 0.00000 0.00000 -0.00001 -0.00001 -3.03589 D8 0.00764 0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 0.00000 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D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000030 0.000004 NO Predicted change in Energy=-1.783242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963181 7.935126 6.652489 2 9 0 -2.032112 10.792597 2.892851 3 9 0 2.331519 9.568309 -0.072472 4 8 0 1.107678 8.410862 4.417636 5 7 0 1.139616 11.153839 5.063910 6 7 0 2.169629 10.877869 5.888341 7 7 0 2.735994 12.511844 4.433121 8 7 0 -0.479093 7.355690 6.488458 9 7 0 3.707064 4.240231 12.055758 10 6 0 3.099862 11.716687 5.474146 11 6 0 1.497556 12.123469 4.200627 12 6 0 -0.086603 10.387367 5.130834 13 6 0 -0.046796 9.169949 4.171858 14 6 0 -1.327766 8.298843 4.358220 15 6 0 -1.293975 7.069439 3.440502 16 6 0 -1.458101 7.853038 5.791275 17 6 0 -2.195145 7.250760 8.028161 18 6 0 -0.874526 7.014089 7.766932 19 6 0 2.935999 4.712696 11.333172 20 6 0 0.108771 6.431315 8.698231 21 6 0 -0.140791 6.387429 10.075635 22 6 0 0.780806 5.822383 10.942785 23 6 0 1.975723 5.298481 10.436288 24 6 0 2.241163 5.346153 9.063903 25 6 0 1.310409 5.910263 8.204085 26 6 0 0.049444 9.668488 2.734894 27 6 0 1.164447 9.370393 1.952905 28 6 0 1.249234 9.868030 0.661422 29 6 0 0.262428 10.663501 0.101324 30 6 0 -0.854612 10.967683 0.872873 31 6 0 -0.938846 10.468383 2.161522 32 1 0 4.072649 11.761312 5.942189 33 1 0 0.829876 12.506567 3.440841 34 1 0 1.008737 8.009097 5.298358 35 1 0 -2.196733 8.914575 4.111029 36 1 0 -2.751946 7.043094 8.929606 37 1 0 -1.053444 6.814244 10.477916 38 1 0 0.587597 5.791382 12.009058 39 1 0 3.170281 4.940227 8.680049 40 1 0 1.505446 5.945614 7.138543 41 1 0 1.961419 8.760563 2.358333 42 1 0 0.373061 11.032168 -0.911265 43 1 0 -1.659535 11.585434 0.492354 44 1 0 -0.930255 11.037335 4.891378 45 1 0 -0.179693 10.045024 6.163231 46 1 0 -0.401058 6.477157 3.649859 47 1 0 -2.177337 6.448404 3.604656 48 1 0 -1.274219 7.375604 2.392142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813201 0.000000 3 F 8.713566 5.416022 0.000000 4 O 4.668275 4.225625 4.795679 0.000000 5 N 5.451297 3.860550 5.506083 2.818263 0.000000 6 N 5.965685 5.160897 6.105116 3.062162 1.347877 7 N 7.638884 5.297460 5.397070 4.412449 2.188721 8 N 2.556041 5.210814 7.472684 2.814166 4.367549 9 N 9.345573 12.642408 13.318201 9.082504 10.162465 10 C 7.242181 5.818435 5.997570 4.001685 2.080302 11 C 6.591815 3.992500 5.048139 3.739324 1.346685 12 C 4.074754 2.992956 5.795909 2.416925 1.447609 13 C 4.022887 2.865366 4.881537 1.403364 2.477730 14 C 2.840870 2.976947 5.884976 2.438743 3.838876 15 C 3.721898 3.834928 5.632898 2.919272 5.023957 16 C 1.735999 4.167896 7.189360 2.963322 4.262919 17 C 1.717763 6.240400 9.564620 5.028953 5.928021 18 C 2.540231 6.274853 8.846412 4.134959 5.338597 19 C 8.191042 11.527633 12.410926 8.052566 9.166186 20 C 3.985398 7.570112 9.576355 4.820780 6.047575 21 C 4.698848 8.635680 10.918534 6.137255 7.033882 22 C 6.073530 9.870004 11.737656 7.027421 7.944454 23 C 6.757352 10.156352 11.348659 6.831148 7.990415 24 C 6.293083 9.273969 10.065193 5.680231 7.137406 25 C 4.977056 7.951027 9.106336 4.542168 6.114324 26 C 5.237175 2.370959 3.619282 2.352255 2.969690 27 C 6.417429 3.622727 2.345928 2.645528 3.586035 28 C 7.574527 4.074474 1.341556 4.031442 4.587725 29 C 7.795278 3.615827 2.347507 4.941597 5.063314 30 C 6.859040 2.344670 3.606016 4.790956 4.645039 31 C 5.539324 1.354691 4.061545 3.675827 3.635067 32 H 8.040344 6.892385 6.634526 4.726608 3.121391 33 H 6.752780 3.380675 4.819923 4.219728 2.135455 34 H 4.197055 4.772955 5.746887 0.973076 3.156184 35 H 2.829449 2.244554 6.199525 3.356615 4.129589 36 H 2.454710 7.142783 10.642168 6.093059 6.854640 37 H 4.420109 8.620805 11.417247 6.629225 7.276885 38 H 6.774695 10.722884 12.777707 8.047474 8.791800 39 H 7.120378 9.736877 9.936261 5.870929 7.470544 40 H 4.915591 7.350745 8.112031 3.693102 5.618143 41 H 6.585804 4.512556 2.588095 2.256523 3.704494 42 H 8.827942 4.507056 2.584959 5.983987 6.025374 43 H 7.278152 2.555345 4.507364 5.757014 5.377792 44 H 4.105850 2.295233 6.118579 3.357970 2.080314 45 H 3.526876 3.832193 6.739245 2.715678 2.044151 46 H 4.207842 4.675084 5.556792 2.570016 5.122945 47 H 3.480974 4.404517 6.601882 3.911969 5.939084 48 H 4.616949 3.535669 4.887087 3.293603 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447653 6.414602 0.000000 9 N 9.190157 11.290135 7.630519 0.000000 10 C 1.319282 1.359562 5.732019 9.979163 0.000000 11 C 2.202630 1.318566 5.645620 11.345944 2.086793 12 C 2.430019 3.601009 3.344884 10.006685 3.469656 13 C 3.282658 4.356655 2.974063 10.027435 4.252444 14 C 4.606996 5.853985 2.479455 10.053553 5.703581 15 C 5.700229 6.844394 3.167966 10.355551 6.711068 16 C 4.724346 6.414008 1.300721 8.886790 5.983592 17 C 6.065147 8.057261 2.307928 7.753766 7.382723 18 C 5.265432 7.373972 1.381142 6.861435 6.570164 19 C 8.260924 10.415250 6.489956 1.157538 9.132958 20 C 5.649289 7.878217 2.466405 5.387165 6.875792 21 C 6.560147 8.810353 3.730927 4.830873 7.750905 22 C 7.282458 9.536634 4.876414 3.507834 8.368206 23 C 7.200764 9.415341 5.083659 2.596174 8.190233 24 C 6.378808 8.546118 4.250994 3.510431 7.362569 25 C 5.547796 7.735201 2.869661 4.834082 6.661026 26 C 3.987733 4.264528 4.440453 11.389585 4.582976 27 C 4.332497 4.299994 5.227952 11.612540 4.652963 28 C 5.402553 4.840033 6.576725 12.943877 5.477651 29 C 6.096961 5.319715 7.230971 14.001157 6.166640 30 C 5.857390 5.286989 6.687474 13.824775 6.113148 31 C 4.870264 4.779158 5.350010 12.580551 5.370559 32 H 2.098774 2.151100 6.358165 9.699280 1.080449 33 H 3.230766 2.148938 6.126410 12.281177 3.148186 34 H 3.150493 4.899673 2.014178 8.194374 4.260274 35 H 5.106709 6.113582 3.321532 10.946370 6.145228 36 H 6.940944 8.957852 3.350043 7.703744 8.247808 37 H 6.925710 9.130282 4.066795 5.637159 8.143809 38 H 8.114083 10.352538 5.836258 3.484153 9.172011 39 H 6.637058 8.692203 4.894432 3.489060 7.496878 40 H 5.131402 7.207561 2.519785 5.651058 6.214311 41 H 4.121565 4.356240 4.998770 10.840698 4.443311 42 H 7.034636 6.027882 8.306537 15.012983 6.976925 43 H 6.654308 5.975664 7.432189 14.712739 6.891105 44 H 3.260160 3.978136 4.038406 10.910256 4.128315 45 H 2.507690 4.192817 2.725423 9.139167 3.744967 46 H 5.566462 6.846316 2.972466 9.619753 6.560269 47 H 6.612979 7.848088 3.467494 10.532015 7.687563 48 H 6.029043 6.828497 4.172820 11.315000 6.890307 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333036 1.550266 0.000000 14 C 4.757630 2.549382 1.560270 0.000000 15 C 5.823544 3.914539 2.549997 1.534531 0.000000 16 C 5.431634 2.956351 2.519633 1.506445 2.483365 17 C 7.213137 4.762221 4.813498 3.913986 4.678846 18 C 6.667163 4.353025 4.272870 3.670876 4.347067 19 C 10.385657 8.933476 8.946987 8.926931 9.259652 20 C 7.386324 5.330557 5.292671 4.938319 5.478924 21 C 8.372697 6.360306 6.527314 6.144204 6.769044 22 C 9.256032 7.441119 7.598459 7.344074 7.883154 23 C 9.257028 7.635299 7.636879 7.540432 7.922641 24 C 8.374749 6.804510 6.617271 6.602960 6.862183 25 C 7.393688 5.607225 5.359703 5.239843 5.551417 26 C 3.205048 2.505160 1.524030 2.531368 3.009604 27 C 3.569684 3.563509 2.535949 3.625588 3.681192 28 C 4.204122 4.693594 3.806596 4.771750 4.692901 29 C 4.523420 5.049163 4.346903 5.122645 5.146823 30 C 4.235857 4.365414 3.842879 4.415227 4.688504 31 C 3.582362 3.090259 2.554043 3.111856 3.648936 32 H 3.129744 4.454817 5.178712 6.607732 7.554652 33 H 1.081590 2.861298 3.526466 4.816840 5.837218 34 H 4.286259 2.623738 1.931510 2.535164 3.104363 35 H 4.894160 2.767989 2.165905 1.093312 2.160812 36 H 8.138288 5.720042 5.871756 4.950027 5.679493 37 H 8.608126 6.503328 6.806545 6.303171 7.046146 38 H 10.094302 8.299854 8.557971 8.275946 8.865319 39 H 8.629148 7.271558 6.968782 7.084556 7.205274 40 H 6.840855 5.127834 4.648334 4.614647 4.772342 41 H 3.862429 3.811516 2.736677 3.877045 3.824733 42 H 5.346669 6.093770 5.429759 6.175059 6.117198 43 H 4.899795 5.042319 4.687669 5.084945 5.405499 44 H 2.747925 1.091580 2.187542 2.818086 4.240464 45 H 3.314349 1.091653 2.179216 2.761392 4.184374 46 H 5.982384 4.193078 2.765703 2.163124 1.091755 47 H 6.787222 4.713366 3.502532 2.171119 1.092226 48 H 5.787536 4.240470 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026195 2.502235 3.721930 1.400517 22 C 5.972798 4.403587 3.774432 2.455333 2.420837 23 C 6.316095 5.196788 4.265289 1.438636 2.790997 24 C 5.538873 4.937724 3.764527 2.456348 2.420410 25 C 4.154596 3.757231 2.486659 3.723962 1.399860 26 C 3.861349 6.237168 5.763762 10.335495 6.785587 27 C 4.890113 7.258680 6.596399 10.621767 7.433172 28 C 6.140461 8.542991 7.946295 11.971170 8.814872 29 C 6.575292 8.973361 8.565770 12.989014 9.583414 30 C 5.852854 8.173781 7.947286 12.763677 9.096317 31 C 4.503861 6.807998 6.584596 11.500501 7.753966 32 H 6.773962 7.998849 7.095093 8.946377 7.191451 33 H 5.693392 7.603799 7.196343 11.290220 8.066526 34 H 2.520438 4.276886 3.260456 7.141399 3.854669 35 H 2.120298 4.255844 4.327320 9.806124 5.703012 36 H 3.489866 1.079702 2.208475 6.600045 2.934538 37 H 4.817410 2.737759 2.724222 4.589512 2.159782 38 H 6.862661 5.071585 4.650640 2.671212 3.405930 39 H 6.184772 5.878037 4.636286 2.673148 3.405366 40 H 3.773063 4.023580 2.683426 4.600161 2.149240 41 H 4.929687 7.190514 6.351826 9.893572 7.003714 42 H 7.640947 10.040322 9.644300 14.015371 10.657398 43 H 6.484591 8.710032 8.627451 13.633664 9.850293 44 H 3.350848 5.077155 4.945545 9.820677 6.065239 45 H 2.564660 3.917642 3.498744 8.054163 4.423611 46 H 2.756094 4.794449 4.178846 8.560524 5.074258 47 H 2.696591 4.495719 4.397938 9.428088 5.583108 48 H 3.437422 5.712128 5.401742 10.235186 6.524654 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042886 9.093783 9.061952 7.971359 6.754727 27 C 8.751026 9.672306 9.444915 8.241366 7.146401 28 C 10.132826 11.058622 10.814646 9.593383 8.518183 29 C 10.859754 11.884546 11.769890 10.607423 9.452316 30 C 10.304324 11.425929 11.472121 10.405691 9.165778 31 C 8.940037 10.082317 10.183043 9.164746 7.896086 32 H 7.982297 8.432857 8.146300 7.365711 6.854263 33 H 9.077805 10.047881 10.109686 9.213148 8.150499 34 H 5.174320 6.057494 5.889042 4.773832 3.597132 35 H 6.796314 8.068475 8.396096 7.547153 6.170821 36 H 2.925989 4.245393 5.259717 5.275299 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343129 9.149841 8.788605 7.530015 6.536119 42 H 11.939415 12.954792 12.814471 11.632909 10.497721 43 H 11.007502 12.181114 12.313517 11.296704 10.024915 44 H 7.008666 8.169638 8.492655 7.736757 6.502420 45 H 5.355970 6.449604 6.740512 6.029413 4.845796 46 H 6.431671 7.417029 7.286562 6.129631 4.898108 47 H 6.784158 7.936666 8.077217 7.109253 5.797302 48 H 7.829254 8.930237 8.921034 7.809544 6.527343 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554532 5.485300 6.280341 7.059651 7.113769 33 H 3.026901 3.487331 3.855244 3.856328 3.435131 34 H 3.200808 3.615166 5.001465 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062290 36 H 7.288000 8.332395 9.610025 10.006616 9.160417 37 H 8.325711 9.172172 10.535250 11.145491 10.466492 38 H 10.066363 10.689634 12.075830 12.870019 12.364816 39 H 8.212243 8.300856 9.605834 10.714756 10.652793 40 H 5.947424 6.223843 7.576549 8.563060 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899998 4.950441 4.019821 45 H 3.456556 4.470870 5.687096 6.109395 5.412459 46 H 3.350329 3.701522 4.811677 5.527910 5.299262 47 H 4.010484 4.736435 5.665497 5.999403 5.443907 48 H 2.669621 3.181069 3.946568 4.291783 3.922662 31 32 33 34 35 31 C 0.000000 32 H 6.409383 0.000000 33 H 2.986508 4.162658 0.000000 34 H 4.436317 4.886839 4.869251 0.000000 35 H 2.792342 7.124759 4.744673 3.536195 0.000000 36 H 7.799161 8.818239 8.532616 5.316188 5.198980 37 H 9.084507 8.445302 9.244991 5.701586 6.801158 38 H 11.008103 9.197420 10.888836 7.080191 8.937879 39 H 9.483493 7.405224 9.496120 5.052333 8.091738 40 H 7.155469 6.468704 7.561448 2.809085 5.629093 41 H 3.371487 5.128919 4.060143 3.180575 4.515074 42 H 3.388359 7.822304 4.617723 6.935594 6.025901 43 H 2.133850 7.911357 3.967270 6.558013 4.529556 44 H 2.788529 5.163080 2.713073 3.618778 2.592107 45 H 4.095024 4.590960 3.806551 2.511050 3.091585 46 H 4.293512 7.293224 6.157326 2.655543 3.062373 47 H 4.447103 8.529559 6.765464 3.931343 2.517695 48 H 3.119446 7.773433 5.643914 3.749572 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309663 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289444 4.958237 4.298490 0.000000 40 H 4.747395 4.295794 4.958644 2.481677 0.000000 41 H 8.267234 8.877229 10.190187 7.484678 5.566171 42 H 11.068927 12.228624 13.944411 11.701688 9.589303 43 H 9.644347 11.083458 13.086447 11.598459 9.273429 44 H 5.964881 7.004219 8.971358 8.266992 6.075196 45 H 4.825029 5.460576 7.270206 6.604214 4.538291 46 H 5.807124 6.867430 8.445350 6.357628 4.011011 47 H 5.388778 6.974144 8.871894 7.525373 5.128747 48 H 6.710640 8.108243 9.922761 8.076040 5.683285 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467863 5.947212 4.492624 0.000000 45 H 4.550984 7.164391 6.059838 1.779223 0.000000 46 H 3.530337 6.492398 6.135804 4.755696 4.369865 47 H 4.901908 6.921630 6.028566 4.926374 4.844850 48 H 3.519746 5.195815 4.634687 4.446658 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927165782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000040 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1631 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2202 1156. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000089 -0.000004195 -0.000002056 2 9 -0.000001126 -0.000001864 -0.000000442 3 9 0.000001941 0.000004350 0.000001525 4 8 0.000000764 0.000001222 0.000000484 5 7 -0.000003045 0.000001269 0.000001466 6 7 -0.000002838 0.000001948 0.000001799 7 7 -0.000003951 0.000002880 0.000002640 8 7 0.000000673 -0.000001427 -0.000000907 9 7 0.000001127 0.000001509 0.000000293 10 6 -0.000003811 0.000003422 0.000003034 11 6 -0.000003446 0.000001754 0.000001991 12 6 -0.000001939 -0.000000474 0.000000375 13 6 -0.000000002 0.000000201 -0.000000091 14 6 0.000000965 -0.000001640 -0.000001048 15 6 0.000002932 -0.000001126 -0.000001457 16 6 0.000000548 -0.000002266 -0.000001238 17 6 0.000000075 -0.000003885 -0.000001889 18 6 0.000000449 -0.000002239 -0.000001184 19 6 0.000001270 0.000000853 0.000000331 20 6 0.000000640 -0.000001437 -0.000000934 21 6 -0.000000116 -0.000002260 -0.000001185 22 6 -0.000000036 -0.000001441 -0.000000782 23 6 0.000000832 0.000000104 -0.000000309 24 6 0.000001575 0.000000937 -0.000000081 25 6 0.000001314 0.000000233 -0.000000321 26 6 0.000000175 0.000000603 0.000000273 27 6 0.000001058 0.000002241 0.000000740 28 6 0.000001122 0.000002800 0.000001044 29 6 0.000000669 0.000001861 0.000000707 30 6 -0.000000207 0.000000261 0.000000189 31 6 -0.000000418 -0.000000316 0.000000050 32 1 -0.000004039 0.000004198 0.000003325 33 1 -0.000003483 0.000001320 0.000001708 34 1 0.000000685 0.000000866 0.000000237 35 1 0.000000282 -0.000002390 -0.000001355 36 1 -0.000000285 -0.000004850 -0.000002329 37 1 -0.000000899 -0.000003442 -0.000001404 38 1 -0.000000560 -0.000002097 -0.000000838 39 1 0.000002325 0.000002110 0.000000334 40 1 0.000002033 0.000000742 -0.000000265 41 1 0.000001497 0.000003062 0.000001000 42 1 0.000000725 0.000002355 0.000000944 43 1 -0.000000725 -0.000000518 -0.000000044 44 1 -0.000002629 -0.000001197 0.000000133 45 1 -0.000002115 -0.000000856 0.000000253 46 1 0.000003362 -0.000000171 -0.000001185 47 1 0.000003429 -0.000002271 -0.000002184 48 1 0.000003112 -0.000000739 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004850 RMS 0.000001837 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 0.000000074 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 6.82D-11 DEPred=-1.78D-11 R=-3.83D+00 Trust test=-3.83D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-9.64950703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.488083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963158 7.935196 6.652518 2 9 0 -2.032125 10.792571 2.892830 3 9 0 2.331531 9.568305 -0.072465 4 8 0 1.107687 8.410897 4.417657 5 7 0 1.139593 11.153872 5.063906 6 7 0 2.169582 10.877937 5.888378 7 7 0 2.735991 12.511851 4.433108 8 7 0 -0.479088 7.355687 6.488461 9 7 0 3.707049 4.240143 12.055727 10 6 0 3.099826 11.716740 5.474179 11 6 0 1.497560 12.123466 4.200593 12 6 0 -0.086623 10.387395 5.130822 13 6 0 -0.046795 9.169966 4.171861 14 6 0 -1.327757 8.298847 4.358227 15 6 0 -1.293948 7.069434 3.440521 16 6 0 -1.458091 7.853055 5.791286 17 6 0 -2.195125 7.250820 8.028186 18 6 0 -0.874515 7.014109 7.766943 19 6 0 2.935988 4.712628 11.333150 20 6 0 0.108776 6.431313 8.698234 21 6 0 -0.140778 6.387424 10.075639 22 6 0 0.780813 5.822357 10.942781 23 6 0 1.975718 5.298435 10.436274 24 6 0 2.241150 5.346110 9.063888 25 6 0 1.310401 5.910241 8.204078 26 6 0 0.049445 9.668487 2.734892 27 6 0 1.164454 9.370396 1.952910 28 6 0 1.249240 9.868021 0.661421 29 6 0 0.262426 10.663474 0.101311 30 6 0 -0.854621 10.967650 0.872852 31 6 0 -0.938854 10.468364 2.161507 32 1 0 4.072598 11.761386 5.942251 33 1 0 0.829902 12.506532 3.440770 34 1 0 1.008738 8.009126 5.298376 35 1 0 -2.196729 8.914567 4.111026 36 1 0 -2.751922 7.043178 8.929640 37 1 0 -1.053422 6.814252 10.477928 38 1 0 0.587610 5.791354 12.009054 39 1 0 3.170258 4.940169 8.680026 40 1 0 1.505432 5.945594 7.138535 41 1 0 1.961433 8.760581 2.358347 42 1 0 0.373058 11.032131 -0.911282 43 1 0 -1.659550 11.585386 0.492324 44 1 0 -0.930276 11.037355 4.891348 45 1 0 -0.179722 10.045064 6.163222 46 1 0 -0.401027 6.477163 3.649888 47 1 0 -2.177305 6.448392 3.604676 48 1 0 -1.274189 7.375589 2.392158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813177 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668262 4.225623 4.795683 0.000000 5 N 5.451250 3.860558 5.506091 2.818256 0.000000 6 N 5.965623 5.160906 6.105163 3.062177 1.347877 7 N 7.638838 5.297481 5.397058 4.412419 2.188721 8 N 2.556041 5.210822 7.472684 2.814170 4.367573 9 N 9.345574 12.642434 13.318198 9.082510 10.162531 10 C 7.242122 5.818452 5.997609 4.001682 2.080302 11 C 6.591778 3.992518 5.048106 3.739289 1.346685 12 C 4.074713 2.992951 5.795909 2.416924 1.447609 13 C 4.022870 2.865363 4.881538 1.403364 2.477730 14 C 2.840871 2.976943 5.884976 2.438744 3.838876 15 C 3.721925 3.834922 5.632896 2.919276 5.023956 16 C 1.735999 4.167891 7.189359 2.963319 4.262914 17 C 1.717763 6.240389 9.564617 5.028943 5.927994 18 C 2.540230 6.274856 8.846410 4.134956 5.338603 19 C 8.191043 11.527657 12.410923 8.052572 9.166247 20 C 3.985398 7.570123 9.576352 4.820780 6.047602 21 C 4.698849 8.635697 10.918531 6.137252 7.033907 22 C 6.073530 9.870024 11.737653 7.027420 7.944492 23 C 6.757352 10.156372 11.348655 6.831153 7.990468 24 C 6.293083 9.273984 10.065190 5.680240 7.137463 25 C 4.977056 7.951037 9.106333 4.542176 6.114370 26 C 5.237162 2.370959 3.619282 2.352256 2.969697 27 C 6.417421 3.622727 2.345928 2.645532 3.586042 28 C 7.574519 4.074474 1.341556 4.031445 4.587734 29 C 7.795268 3.615827 2.347506 4.941600 5.063325 30 C 6.859026 2.344670 3.606016 4.790958 4.645051 31 C 5.539307 1.354691 4.061545 3.675828 3.635077 32 H 8.040278 6.892403 6.634586 4.726612 3.121391 33 H 6.752758 3.380696 4.819843 4.219680 2.135455 34 H 4.197038 4.772952 5.746890 0.973076 3.156189 35 H 2.829445 2.244548 6.199524 3.356616 4.129590 36 H 2.454710 7.142768 10.642163 6.093047 6.854604 37 H 4.420110 8.620824 11.417246 6.629220 7.276899 38 H 6.774695 10.722907 12.777704 8.047472 8.791835 39 H 7.120377 9.736891 9.936257 5.870941 7.470611 40 H 4.915589 7.350749 8.112028 3.693115 5.618192 41 H 6.585800 4.512556 2.588095 2.256528 3.704498 42 H 8.827933 4.507057 2.584959 5.983990 6.025385 43 H 7.278137 2.555346 4.507364 5.757015 5.377803 44 H 4.105815 2.295227 6.118572 3.357970 2.080316 45 H 3.526821 3.832183 6.739249 2.715680 2.044149 46 H 4.207869 4.675080 5.556792 2.570022 5.122945 47 H 3.481019 4.404509 6.601880 3.911973 5.939083 48 H 4.616973 3.535662 4.887083 3.293606 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447674 6.414612 0.000000 9 N 9.190229 11.290192 7.630518 0.000000 10 C 1.319282 1.359562 5.732031 9.979228 0.000000 11 C 2.202630 1.318566 5.645635 11.346002 2.086793 12 C 2.430018 3.601010 3.344916 10.006746 3.469656 13 C 3.282671 4.356644 2.974075 10.027454 4.252449 14 C 4.607000 5.853978 2.479453 10.053549 5.703581 15 C 5.700241 6.844381 3.167946 10.355513 6.711071 16 C 4.724336 6.413996 1.300721 8.886790 5.983580 17 C 6.065098 8.057229 2.307928 7.753768 7.382675 18 C 5.265425 7.373966 1.381142 6.861435 6.570152 19 C 8.260989 10.415299 6.489955 1.157538 9.133015 20 C 5.649308 7.878230 2.466404 5.387166 6.875802 21 C 6.560154 8.810367 3.730929 4.830874 7.750907 22 C 7.282483 9.536661 4.876415 3.507835 8.368225 23 C 7.200817 9.415380 5.083658 2.596174 8.190277 24 C 6.378878 8.546159 4.250990 3.510431 7.362626 25 C 5.547851 7.735230 2.869656 4.834082 6.661067 26 C 3.987760 4.264527 4.440459 11.389599 4.582998 27 C 4.332536 4.299982 5.227955 11.612545 4.652992 28 C 5.402596 4.840030 6.576727 12.943880 5.477689 29 C 6.096998 5.319726 7.230974 14.001166 6.166678 30 C 5.857419 5.287009 6.687478 13.824792 6.113182 31 C 4.870287 4.779173 5.350016 12.580570 5.370584 32 H 2.098774 2.151100 6.358174 9.699346 1.080449 33 H 3.230766 2.148938 6.126425 12.281231 3.148186 34 H 3.150514 4.899656 2.014178 8.194383 4.260277 35 H 5.106709 6.113584 3.321535 10.946374 6.145230 36 H 6.940883 8.957810 3.350043 7.703748 8.247748 37 H 6.925696 9.130287 4.066799 5.637160 8.143793 38 H 8.114101 10.352564 5.836260 3.484154 9.172024 39 H 6.637148 8.692254 4.894427 3.489060 7.496955 40 H 5.131471 7.207589 2.519777 5.651058 6.214362 41 H 4.121606 4.356214 4.998772 10.840697 4.443335 42 H 7.034675 6.027895 8.306539 15.012991 6.976967 43 H 6.654333 5.975692 7.432194 14.712759 6.891139 44 H 3.260155 3.978145 4.038443 10.910326 4.128315 45 H 2.507678 4.192817 2.725463 9.139240 3.744959 46 H 5.566478 6.846296 2.972440 9.619703 6.560273 47 H 6.612987 7.848077 3.467469 10.531964 7.687565 48 H 6.029059 6.828485 4.172803 11.314961 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333020 1.550266 0.000000 14 C 4.757623 2.549382 1.560270 0.000000 15 C 5.823527 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956351 2.519632 1.506445 2.483365 17 C 7.213117 4.762205 4.813490 3.913986 4.678856 18 C 6.667167 4.353041 4.272874 3.670875 4.347058 19 C 10.385709 8.933534 8.947006 8.926928 9.259616 20 C 7.386346 5.330591 5.292681 4.938317 5.478904 21 C 8.372723 6.360339 6.527324 6.144205 6.769027 22 C 9.256068 7.441162 7.598472 7.344074 7.883131 23 C 9.257072 7.635351 7.636896 7.540429 7.922608 24 C 8.374790 6.804564 6.617287 6.602954 6.862144 25 C 7.393719 5.607271 5.359716 5.239836 5.551382 26 C 3.205034 2.505160 1.524030 2.531366 3.009600 27 C 3.569654 3.563510 2.535950 3.625587 3.681189 28 C 4.204097 4.693593 3.806596 4.771749 4.692898 29 C 4.523410 5.049161 4.346902 5.122643 5.146819 30 C 4.235861 4.365412 3.842878 4.415224 4.688498 31 C 3.582366 3.090256 2.554042 3.111853 3.648930 32 H 3.129744 4.454817 5.178720 6.607734 7.554660 33 H 1.081590 2.861300 3.526439 4.816829 5.837190 34 H 4.286242 2.623748 1.931511 2.535158 3.104354 35 H 4.894162 2.767987 2.165905 1.093312 2.160812 36 H 8.138261 5.720019 5.871745 4.950027 5.679507 37 H 8.608147 6.503353 6.806553 6.303176 7.046139 38 H 10.094341 8.299895 8.557983 8.275948 8.865299 39 H 8.629195 7.271616 6.968800 7.084547 7.205229 40 H 6.840882 5.127879 4.648348 4.614637 4.772301 41 H 3.862388 3.811518 2.736679 3.877046 3.824734 42 H 5.346660 6.093768 5.429758 6.175057 6.117194 43 H 4.899809 5.042315 4.687668 5.084942 5.405493 44 H 2.747939 1.091580 2.187543 2.818091 4.240467 45 H 3.314354 1.091654 2.179216 2.761388 4.184373 46 H 5.982361 4.193080 2.765705 2.163124 1.091755 47 H 6.787209 4.713365 3.502533 2.171118 1.092227 48 H 5.787517 4.240467 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861347 6.237161 5.763763 10.335507 6.785593 27 C 4.890112 7.258674 6.596398 10.621772 7.433173 28 C 6.140459 8.542986 7.946294 11.971173 8.814872 29 C 6.575290 8.973355 8.565769 12.989022 9.583417 30 C 5.852851 8.173774 7.947287 12.763692 9.096323 31 C 4.503858 6.807990 6.584598 11.500518 7.753974 32 H 6.773948 7.998792 7.095074 8.946433 7.191454 33 H 5.693390 7.603794 7.196355 11.290270 8.066551 34 H 2.520430 4.276872 3.260449 7.141407 3.854668 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208476 6.600049 2.934539 37 H 4.817415 2.737756 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671213 3.405930 39 H 6.184767 5.878039 4.636286 2.673148 3.405366 40 H 3.773057 4.023582 2.683425 4.600162 2.149239 41 H 4.929688 7.190510 6.351825 9.893572 7.003713 42 H 7.640945 10.040317 9.644300 14.015378 10.657399 43 H 6.484588 8.710025 8.627453 13.633682 9.850300 44 H 3.350857 5.077149 4.945570 9.820743 6.065282 45 H 2.564657 3.917619 3.498763 8.054233 4.423654 46 H 2.756094 4.794458 4.178833 8.560477 5.074229 47 H 2.696593 4.495738 4.397928 9.428041 5.583081 48 H 3.437422 5.712137 5.401734 10.235150 6.524634 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093793 9.061963 7.971368 6.754733 27 C 8.751027 9.672308 9.444918 8.241369 7.146403 28 C 10.132827 11.058625 10.814648 9.593384 8.518182 29 C 10.859760 11.884553 11.769896 10.607426 9.452317 30 C 10.304335 11.425942 11.472133 10.405699 9.165783 31 C 8.940049 10.082331 10.183057 9.164757 7.896093 32 H 7.982287 8.432865 8.146342 7.365771 6.854305 33 H 9.077840 10.047924 10.109729 9.213182 8.150524 34 H 5.174316 6.057493 5.889048 4.773843 3.597141 35 H 6.796322 8.068482 8.396099 7.547151 6.170819 36 H 2.925987 4.245393 5.259720 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343126 9.149838 8.788604 7.530016 6.536119 42 H 11.939420 12.954799 12.814476 11.632911 10.497721 43 H 11.007516 12.181130 12.313532 11.296714 10.024921 44 H 7.008712 8.169693 8.492715 7.736815 6.502470 45 H 5.356011 6.449657 6.740577 6.029482 4.845856 46 H 6.431645 7.416995 7.286518 6.129582 4.898065 47 H 6.784137 7.936635 8.077174 7.109203 5.797258 48 H 7.829238 8.930214 8.921002 7.809506 6.527310 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554561 5.485342 6.280394 7.059703 7.113811 33 H 3.026860 3.487263 3.855174 3.856278 3.435110 34 H 3.200808 3.615169 5.001467 5.883198 5.640056 35 H 2.739970 4.020298 4.968254 5.018359 4.062286 36 H 7.287990 8.332389 9.610019 10.006609 9.160407 37 H 8.325718 9.172174 10.535253 11.145499 10.466504 38 H 10.066373 10.689636 12.075833 12.870029 12.364832 39 H 8.212253 8.300859 9.605835 10.714759 10.652800 40 H 5.947428 6.223845 7.576547 8.563059 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975055 4.899991 4.950432 4.019812 45 H 3.456555 4.470873 5.687098 6.109393 5.412454 46 H 3.350327 3.701521 4.811676 5.527907 5.299259 47 H 4.010480 4.736432 5.665493 5.999397 5.443900 48 H 2.669616 3.181065 3.946562 4.291776 3.922655 31 32 33 34 35 31 C 0.000000 32 H 6.409413 0.000000 33 H 2.986494 4.162658 0.000000 34 H 4.436317 4.886847 4.869224 0.000000 35 H 2.792339 7.124761 4.744676 3.536190 0.000000 36 H 7.799149 8.818166 8.532607 5.316173 5.198978 37 H 9.084521 8.445270 9.245029 5.701578 6.801170 38 H 11.008119 9.197419 10.888885 7.080188 8.937889 39 H 9.483503 7.405311 9.496153 5.052349 8.091734 40 H 7.155472 6.468762 7.561462 2.809102 5.629086 41 H 3.371488 5.128958 4.060068 3.180579 4.515075 42 H 3.388359 7.822360 4.617675 6.935596 6.025899 43 H 2.133850 7.911397 3.967269 6.558013 4.529552 44 H 2.788522 5.163078 2.713095 3.618788 2.592110 45 H 4.095019 4.590949 3.806561 2.511064 3.091577 46 H 4.293509 7.293234 6.157289 2.655534 3.062373 47 H 4.447097 8.529564 6.765443 3.931333 2.517695 48 H 3.119439 7.773449 5.643878 3.749564 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877226 10.190184 7.484680 5.566174 42 H 11.068919 12.228632 13.944420 11.701688 9.589300 43 H 9.644337 11.083474 13.086467 11.598467 9.273429 44 H 5.964867 7.004259 8.971413 8.267052 6.075241 45 H 4.824997 5.460603 7.270255 6.604288 4.538351 46 H 5.807139 6.867414 8.445318 6.357572 4.010961 47 H 5.388803 6.974135 8.871868 7.525314 5.128696 48 H 6.710653 8.108238 9.922742 8.075994 5.683246 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947203 4.492615 0.000000 45 H 4.550990 7.164389 6.059832 1.779224 0.000000 46 H 3.530339 6.492396 6.135799 4.755700 4.369867 47 H 4.901908 6.921624 6.028558 4.926377 4.844847 48 H 3.519744 5.195809 4.634680 4.446657 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924377972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000061 0.000017 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000042 -0.000004346 -0.000002154 2 9 -0.000001243 -0.000001759 -0.000000649 3 9 0.000001952 0.000004329 0.000001526 4 8 0.000000675 0.000001348 0.000000335 5 7 -0.000002630 0.000000853 0.000001381 6 7 -0.000003162 0.000002105 0.000002048 7 7 -0.000004205 0.000003458 0.000003038 8 7 0.000000869 -0.000001225 -0.000000923 9 7 0.000001259 0.000001551 0.000000445 10 6 -0.000003571 0.000002957 0.000002443 11 6 -0.000003479 0.000001817 0.000001935 12 6 -0.000001939 -0.000000264 0.000000477 13 6 -0.000000076 -0.000000141 0.000000116 14 6 0.000000855 -0.000001406 -0.000000991 15 6 0.000002725 -0.000001184 -0.000001448 16 6 0.000000569 -0.000002148 -0.000001319 17 6 -0.000000072 -0.000003827 -0.000001922 18 6 0.000000401 -0.000002273 -0.000001263 19 6 0.000000906 0.000000896 -0.000000073 20 6 0.000000518 -0.000001426 -0.000000851 21 6 -0.000000202 -0.000002213 -0.000000902 22 6 -0.000000023 -0.000001470 -0.000000696 23 6 0.000000994 0.000000082 -0.000000154 24 6 0.000001651 0.000000895 -0.000000068 25 6 0.000001644 0.000000045 -0.000000469 26 6 0.000000342 0.000000693 0.000000197 27 6 0.000000954 0.000002229 0.000000880 28 6 0.000001300 0.000002780 0.000000989 29 6 0.000000512 0.000001880 0.000000713 30 6 -0.000000265 0.000000309 0.000000268 31 6 -0.000000297 -0.000000273 -0.000000102 32 1 -0.000004035 0.000004160 0.000003321 33 1 -0.000003446 0.000001301 0.000001741 34 1 0.000000694 0.000000834 0.000000134 35 1 0.000000363 -0.000002534 -0.000001264 36 1 -0.000000244 -0.000004851 -0.000002291 37 1 -0.000000873 -0.000003435 -0.000001427 38 1 -0.000000590 -0.000002079 -0.000000838 39 1 0.000002332 0.000002138 0.000000311 40 1 0.000002038 0.000000761 -0.000000267 41 1 0.000001507 0.000002991 0.000001040 42 1 0.000000747 0.000002363 0.000000917 43 1 -0.000000711 -0.000000509 -0.000000021 44 1 -0.000002588 -0.000001326 0.000000243 45 1 -0.000002233 -0.000000850 0.000000286 46 1 0.000003486 -0.000000227 -0.000001147 47 1 0.000003545 -0.000002218 -0.000002209 48 1 0.000003085 -0.000000788 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004851 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000070 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= -2.50D-11 DEPred=-3.49D-11 R= 7.17D-01 Trust test= 7.17D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.34446804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244068D-03 Quartic linear search produced a step of -0.26632. Iteration 1 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.87360 0.00000 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0.00000 0.00389 D101 -3.10787 -0.00000 -0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 -0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 0.00000 -0.00000 0.00000 0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 -0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 -0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 -0.00000 -0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 -0.00000 0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.034217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963163 7.935182 6.652512 2 9 0 -2.032123 10.792579 2.892833 3 9 0 2.331528 9.568305 -0.072466 4 8 0 1.107684 8.410889 4.417651 5 7 0 1.139598 11.153863 5.063908 6 7 0 2.169592 10.877919 5.888371 7 7 0 2.735991 12.511849 4.433115 8 7 0 -0.479090 7.355687 6.488459 9 7 0 3.707054 4.240165 12.055733 10 6 0 3.099834 11.716726 5.474174 11 6 0 1.497558 12.123466 4.200604 12 6 0 -0.086620 10.387387 5.130825 13 6 0 -0.046797 9.169962 4.171860 14 6 0 -1.327760 8.298845 4.358225 15 6 0 -1.293954 7.069433 3.440517 16 6 0 -1.458094 7.853051 5.791283 17 6 0 -2.195129 7.250810 8.028181 18 6 0 -0.874518 7.014106 7.766940 19 6 0 2.935992 4.712645 11.333154 20 6 0 0.108775 6.431314 8.698233 21 6 0 -0.140781 6.387426 10.075637 22 6 0 0.780813 5.822364 10.942781 23 6 0 1.975720 5.298447 10.436276 24 6 0 2.241153 5.346121 9.063891 25 6 0 1.310403 5.910247 8.204079 26 6 0 0.049444 9.668487 2.734892 27 6 0 1.164452 9.370395 1.952909 28 6 0 1.249239 9.868023 0.661421 29 6 0 0.262427 10.663480 0.101314 30 6 0 -0.854618 10.967659 0.872856 31 6 0 -0.938852 10.468369 2.161510 32 1 0 4.072609 11.761366 5.942239 33 1 0 0.829896 12.506541 3.440790 34 1 0 1.008736 8.009116 5.298369 35 1 0 -2.196731 8.914567 4.111025 36 1 0 -2.751927 7.043164 8.929633 37 1 0 -1.053426 6.814251 10.477925 38 1 0 0.587609 5.791362 12.009054 39 1 0 3.170264 4.940182 8.680030 40 1 0 1.505435 5.945599 7.138536 41 1 0 1.961429 8.760576 2.358344 42 1 0 0.373061 11.032140 -0.911278 43 1 0 -1.659545 11.585399 0.492330 44 1 0 -0.930272 11.037350 4.891356 45 1 0 -0.179716 10.045052 6.163224 46 1 0 -0.401033 6.477161 3.649882 47 1 0 -2.177311 6.448393 3.604671 48 1 0 -1.274195 7.375590 2.392154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813183 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668264 4.225624 4.795681 0.000000 5 N 5.451258 3.860558 5.506091 2.818257 0.000000 6 N 5.965634 5.160905 6.105153 3.062173 1.347877 7 N 7.638845 5.297477 5.397064 4.412426 2.188721 8 N 2.556041 5.210822 7.472683 2.814170 4.367566 9 N 9.345574 12.642429 13.318196 9.082508 10.162512 10 C 7.242132 5.818449 5.997601 4.001682 2.080302 11 C 6.591783 3.992515 5.048117 3.739297 1.346685 12 C 4.074720 2.992954 5.795910 2.416924 1.447609 13 C 4.022873 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976946 5.884975 2.438744 3.838876 15 C 3.721921 3.834927 5.632897 2.919273 5.023956 16 C 1.735999 4.167894 7.189359 2.963320 4.262914 17 C 1.717763 6.240393 9.564617 5.028945 5.927996 18 C 2.540231 6.274857 8.846409 4.134956 5.338598 19 C 8.191043 11.527652 12.410921 8.052571 9.166229 20 C 3.985398 7.570122 9.576351 4.820780 6.047593 21 C 4.698849 8.635695 10.918530 6.137253 7.033897 22 C 6.073530 9.870021 11.737652 7.027420 7.944480 23 C 6.757352 10.156368 11.348654 6.831151 7.990452 24 C 6.293083 9.273982 10.065189 5.680238 7.137447 25 C 4.977056 7.951036 9.106332 4.542174 6.114356 26 C 5.237164 2.370959 3.619282 2.352255 2.969696 27 C 6.417422 3.622727 2.345928 2.645530 3.586041 28 C 7.574521 4.074474 1.341556 4.031444 4.587733 29 C 7.795270 3.615827 2.347506 4.941598 5.063324 30 C 6.859030 2.344670 3.606016 4.790957 4.645050 31 C 5.539311 1.354691 4.061545 3.675827 3.635075 32 H 8.040290 6.892400 6.634573 4.726611 3.121391 33 H 6.752760 3.380691 4.819866 4.219691 2.135455 34 H 4.197040 4.772954 5.746888 0.973076 3.156189 35 H 2.829446 2.244552 6.199524 3.356615 4.129591 36 H 2.454710 7.142772 10.642163 6.093049 6.854607 37 H 4.420110 8.620821 11.417245 6.629221 7.276892 38 H 6.774695 10.722903 12.777703 8.047472 8.791823 39 H 7.120377 9.736889 9.936256 5.870938 7.470593 40 H 4.915590 7.350749 8.112027 3.693112 5.618178 41 H 6.585799 4.512556 2.588095 2.256525 3.704498 42 H 8.827936 4.507057 2.584959 5.983988 6.025384 43 H 7.278141 2.555346 4.507364 5.757015 5.377802 44 H 4.105820 2.295230 6.118576 3.357970 2.080315 45 H 3.526830 3.832188 6.739248 2.715679 2.044149 46 H 4.207864 4.675084 5.556792 2.570019 5.122943 47 H 3.481011 4.404514 6.601880 3.911971 5.939083 48 H 4.616969 3.535668 4.887084 3.293604 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447667 6.414608 0.000000 9 N 9.190207 11.290174 7.630519 0.000000 10 C 1.319282 1.359562 5.732027 9.979208 0.000000 11 C 2.202630 1.318566 5.645630 11.345984 2.086793 12 C 2.430018 3.601009 3.344908 10.006730 3.469656 13 C 3.282668 4.356647 2.974072 10.027449 4.252448 14 C 4.606999 5.853980 2.479453 10.053550 5.703581 15 C 5.700237 6.844384 3.167949 10.355520 6.711070 16 C 4.724337 6.413998 1.300721 8.886790 5.983581 17 C 6.065105 8.057232 2.307928 7.753768 7.382682 18 C 5.265423 7.373964 1.381142 6.861435 6.570151 19 C 8.260970 10.415283 6.489955 1.157538 9.132997 20 C 5.649300 7.878223 2.466404 5.387166 6.875796 21 C 6.560148 8.810359 3.730928 4.830874 7.750902 22 C 7.282473 9.536650 4.876415 3.507834 8.368215 23 C 7.200801 9.415367 5.083659 2.596174 8.190262 24 C 6.378858 8.546146 4.250991 3.510431 7.362609 25 C 5.547835 7.735220 2.869657 4.834082 6.661054 26 C 3.987755 4.264529 4.440458 11.389595 4.582993 27 C 4.332528 4.299988 5.227954 11.612543 4.652986 28 C 5.402587 4.840033 6.576726 12.943878 5.477681 29 C 6.096991 5.319726 7.230973 14.001163 6.166670 30 C 5.857413 5.287006 6.687478 13.824787 6.113175 31 C 4.870283 4.779170 5.350015 12.580565 5.370579 32 H 2.098774 2.151100 6.358171 9.699325 1.080449 33 H 3.230766 2.148938 6.126421 12.281215 3.148186 34 H 3.150511 4.899661 2.014178 8.194381 4.260277 35 H 5.106710 6.113585 3.321534 10.946373 6.145231 36 H 6.940891 8.957814 3.350043 7.703748 8.247756 37 H 6.925695 9.130281 4.066798 5.637160 8.143792 38 H 8.114092 10.352553 5.836260 3.484154 9.172016 39 H 6.637124 8.692239 4.894428 3.489060 7.496933 40 H 5.131452 7.207580 2.519779 5.651058 6.214347 41 H 4.121598 4.356222 4.998770 10.840696 4.443330 42 H 7.034667 6.027895 8.306539 15.012988 6.976958 43 H 6.654328 5.975687 7.432194 14.712754 6.891132 44 H 3.260156 3.978142 4.038434 10.910307 4.128315 45 H 2.507681 4.192817 2.725452 9.139221 3.744961 46 H 5.566472 6.846301 2.972443 9.619712 6.560270 47 H 6.612984 7.848080 3.467473 10.531974 7.687563 48 H 6.029056 6.828489 4.172806 11.314968 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333024 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823532 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956350 2.519632 1.506445 2.483365 17 C 7.213118 4.762205 4.813490 3.913986 4.678855 18 C 6.667163 4.353035 4.272872 3.670875 4.347060 19 C 10.385694 8.933519 8.947001 8.926928 9.259623 20 C 7.386338 5.330581 5.292678 4.938317 5.478907 21 C 8.372713 6.360329 6.527321 6.144205 6.769030 22 C 9.256056 7.441150 7.598469 7.344074 7.883135 23 C 9.257059 7.635337 7.636891 7.540429 7.922614 24 C 8.374778 6.804550 6.617283 6.602955 6.862151 25 C 7.393709 5.607258 5.359713 5.239838 5.551388 26 C 3.205038 2.505160 1.524030 2.531367 3.009602 27 C 3.569663 3.563510 2.535950 3.625587 3.681190 28 C 4.204105 4.693594 3.806596 4.771750 4.692899 29 C 4.523415 5.049163 4.346903 5.122644 5.146822 30 C 4.235862 4.365413 3.842878 4.415226 4.688502 31 C 3.582366 3.090258 2.554042 3.111855 3.648934 32 H 3.129744 4.454817 5.178718 6.607733 7.554657 33 H 1.081590 2.861299 3.526445 4.816832 5.837198 34 H 4.286247 2.623746 1.931511 2.535158 3.104352 35 H 4.894163 2.767988 2.165905 1.093312 2.160812 36 H 8.138262 5.720020 5.871746 4.950027 5.679505 37 H 8.608138 6.503345 6.806551 6.303175 7.046140 38 H 10.094328 8.299884 8.557980 8.275947 8.865302 39 H 8.629181 7.271601 6.968795 7.084549 7.205237 40 H 6.840874 5.127867 4.648344 4.614639 4.772308 41 H 3.862399 3.811518 2.736678 3.877045 3.824732 42 H 5.346665 6.093769 5.429759 6.175059 6.117197 43 H 4.899808 5.042317 4.687668 5.084944 5.405498 44 H 2.747935 1.091580 2.187543 2.818090 4.240467 45 H 3.314352 1.091654 2.179216 2.761388 4.184372 46 H 5.982366 4.193079 2.765704 2.163124 1.091755 47 H 6.787213 4.713365 3.502532 2.171118 1.092226 48 H 5.787524 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538871 4.937725 3.764527 2.456348 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237162 5.763762 10.335504 6.785591 27 C 4.890112 7.258675 6.596397 10.621769 7.433172 28 C 6.140459 8.542987 7.946293 11.971170 8.814872 29 C 6.575291 8.973357 8.565769 12.989019 9.583416 30 C 5.852852 8.173776 7.947287 12.763688 9.096322 31 C 4.503860 6.807992 6.584598 11.500514 7.753972 32 H 6.773950 7.998801 7.095074 8.946414 7.191449 33 H 5.693389 7.603791 7.196350 11.290255 8.066542 34 H 2.520431 4.276874 3.260450 7.141405 3.854668 35 H 2.120298 4.255843 4.327322 9.806127 5.703015 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817414 2.737757 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878039 4.636286 2.673148 3.405366 40 H 3.773058 4.023582 2.683425 4.600161 2.149240 41 H 4.929686 7.190509 6.351824 9.893570 7.003712 42 H 7.640946 10.040318 9.644300 14.015375 10.657399 43 H 6.484590 8.710027 8.627453 13.633678 9.850299 44 H 3.350854 5.077147 4.945562 9.820725 6.065270 45 H 2.564655 3.917620 3.498756 8.054215 4.423641 46 H 2.756093 4.794456 4.178835 8.560485 5.074234 47 H 2.696592 4.495735 4.397929 9.428050 5.583086 48 H 3.437421 5.712136 5.401735 10.235156 6.524637 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093790 9.061960 7.971366 6.754732 27 C 8.751026 9.672307 9.444916 8.241367 7.146402 28 C 10.132826 11.058623 10.814647 9.593382 8.518181 29 C 10.859758 11.884551 11.769894 10.607424 9.452316 30 C 10.304333 11.425939 11.472130 10.405697 9.165782 31 C 8.940046 10.082328 10.183054 9.164754 7.896092 32 H 7.982284 8.432858 8.146327 7.365753 6.854291 33 H 9.077829 10.047911 10.109716 9.213171 8.150516 34 H 5.174317 6.057493 5.889047 4.773840 3.597138 35 H 6.796320 8.068481 8.396098 7.547152 6.170820 36 H 2.925987 4.245393 5.259720 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343125 9.149837 8.788602 7.530014 6.536117 42 H 11.939418 12.954797 12.814474 11.632909 10.497720 43 H 11.007513 12.181127 12.313528 11.296712 10.024920 44 H 7.008699 8.169678 8.492699 7.736800 6.502457 45 H 5.355999 6.449642 6.740559 6.029464 4.845839 46 H 6.431649 7.417000 7.286526 6.129591 4.898072 47 H 6.784141 7.936641 8.077182 7.109213 5.797266 48 H 7.829241 8.930218 8.921007 7.809513 6.527315 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554555 5.485333 6.280383 7.059692 7.113802 33 H 3.026871 3.487282 3.855194 3.856293 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020297 4.968254 5.018360 4.062289 36 H 7.287992 8.332389 9.610020 10.006610 9.160409 37 H 8.325716 9.172173 10.535252 11.145497 10.466502 38 H 10.066371 10.689635 12.075831 12.870026 12.364828 39 H 8.212250 8.300857 9.605833 10.714757 10.652798 40 H 5.947427 6.223844 7.576547 8.563058 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019816 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350328 3.701522 4.811677 5.527910 5.299262 47 H 4.010482 4.736433 5.665495 5.999400 5.443904 48 H 2.669619 3.181066 3.946564 4.291780 3.922660 31 32 33 34 35 31 C 0.000000 32 H 6.409407 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886846 4.869231 0.000000 35 H 2.792341 7.124762 4.744677 3.536191 0.000000 36 H 7.799152 8.818177 8.532605 5.316176 5.198979 37 H 9.084518 8.445273 9.245017 5.701580 6.801168 38 H 11.008116 9.197414 10.888870 7.080189 8.937887 39 H 9.483501 7.405287 9.496143 5.052345 8.091734 40 H 7.155472 6.468745 7.561458 2.809097 5.629087 41 H 3.371488 5.128950 4.060088 3.180576 4.515074 42 H 3.388359 7.822348 4.617690 6.935595 6.025900 43 H 2.133850 7.911389 3.967271 6.558013 4.529555 44 H 2.788526 5.163078 2.713090 3.618786 2.592111 45 H 4.095022 4.590952 3.806559 2.511061 3.091580 46 H 4.293512 7.293229 6.157299 2.655531 3.062373 47 H 4.447101 8.529561 6.765450 3.931332 2.517695 48 H 3.119444 7.773445 5.643890 3.749562 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877225 10.190183 7.484678 5.566171 42 H 11.068921 12.228630 13.944417 11.701687 9.589300 43 H 9.644340 11.083471 13.086463 11.598465 9.273430 44 H 5.964866 7.004247 8.971398 8.267037 6.075229 45 H 4.825000 5.460594 7.270241 6.604269 4.538335 46 H 5.807136 6.867417 8.445323 6.357582 4.010970 47 H 5.388799 6.974137 8.871873 7.525325 5.128705 48 H 6.710651 8.108239 9.922745 8.076002 5.683252 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530337 6.492398 6.135803 4.755699 4.369864 47 H 4.901907 6.921628 6.028564 4.926377 4.844846 48 H 3.519742 5.195813 4.634686 4.446659 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925574149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000013 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 460. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2216 1142. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 -0.000004240 -0.000002081 2 9 -0.000001193 -0.000001833 -0.000000511 3 9 0.000001925 0.000004345 0.000001562 4 8 0.000000725 0.000001254 0.000000391 5 7 -0.000002840 0.000000958 0.000001392 6 7 -0.000003009 0.000002033 0.000002023 7 7 -0.000004057 0.000003119 0.000002822 8 7 0.000000786 -0.000001376 -0.000000797 9 7 0.000001216 0.000001477 0.000000386 10 6 -0.000003741 0.000003238 0.000002678 11 6 -0.000003366 0.000001895 0.000001919 12 6 -0.000001990 -0.000000324 0.000000481 13 6 0.000000061 -0.000000043 0.000000098 14 6 0.000000863 -0.000001548 -0.000001091 15 6 0.000002831 -0.000001178 -0.000001482 16 6 0.000000626 -0.000002209 -0.000001234 17 6 0.000000065 -0.000003872 -0.000001912 18 6 0.000000455 -0.000002224 -0.000001313 19 6 0.000001128 0.000000890 0.000000175 20 6 0.000000558 -0.000001429 -0.000000904 21 6 -0.000000170 -0.000002203 -0.000001085 22 6 -0.000000126 -0.000001415 -0.000000677 23 6 0.000000901 0.000000093 -0.000000248 24 6 0.000001634 0.000000911 -0.000000195 25 6 0.000001437 0.000000152 -0.000000402 26 6 0.000000224 0.000000678 0.000000305 27 6 0.000001086 0.000002247 0.000000739 28 6 0.000001212 0.000002828 0.000000942 29 6 0.000000542 0.000001847 0.000000786 30 6 -0.000000169 0.000000268 0.000000151 31 6 -0.000000401 -0.000000243 -0.000000079 32 1 -0.000004076 0.000004181 0.000003332 33 1 -0.000003479 0.000001271 0.000001696 34 1 0.000000700 0.000000871 0.000000200 35 1 0.000000308 -0.000002427 -0.000001313 36 1 -0.000000264 -0.000004843 -0.000002316 37 1 -0.000000866 -0.000003443 -0.000001410 38 1 -0.000000573 -0.000002093 -0.000000821 39 1 0.000002347 0.000002107 0.000000323 40 1 0.000002041 0.000000745 -0.000000234 41 1 0.000001515 0.000003016 0.000001042 42 1 0.000000735 0.000002348 0.000000947 43 1 -0.000000716 -0.000000530 -0.000000022 44 1 -0.000002611 -0.000001276 0.000000178 45 1 -0.000002191 -0.000000838 0.000000263 46 1 0.000003426 -0.000000197 -0.000001159 47 1 0.000003480 -0.000002238 -0.000002189 48 1 0.000003092 -0.000000750 -0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001836 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 0.000000047 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= -2.00D-11 DEPred=-1.03D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.92755862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 -0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 -0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 -0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 -0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 -0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 -0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12153 -0.00000 0.00000 0.00000 0.00000 3.12153 D3 0.00741 -0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18403 0.00000 0.00000 0.00001 0.00001 1.18405 D6 -0.93945 -0.00000 0.00000 0.00001 0.00001 -0.93944 D7 -3.03587 -0.00000 0.00000 0.00001 0.00001 -3.03586 D8 0.00764 -0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 0.00000 -0.00000 -0.00000 -0.00955 D11 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0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.402463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963148 7.935226 6.652531 2 9 0 -2.032132 10.792560 2.892815 3 9 0 2.331541 9.568302 -0.072457 4 8 0 1.107689 8.410912 4.417666 5 7 0 1.139582 11.153886 5.063904 6 7 0 2.169563 10.877966 5.888392 7 7 0 2.735983 12.511861 4.433104 8 7 0 -0.479087 7.355687 6.488463 9 7 0 3.707043 4.240100 12.055711 10 6 0 3.099809 11.716766 5.474191 11 6 0 1.497556 12.123468 4.200581 12 6 0 -0.086633 10.387406 5.130817 13 6 0 -0.046796 9.169973 4.171863 14 6 0 -1.327754 8.298848 4.358230 15 6 0 -1.293938 7.069431 3.440530 16 6 0 -1.458088 7.853064 5.791291 17 6 0 -2.195115 7.250848 8.028199 18 6 0 -0.874511 7.014119 7.766949 19 6 0 2.935984 4.712595 11.333137 20 6 0 0.108779 6.431313 8.698235 21 6 0 -0.140770 6.387426 10.075641 22 6 0 0.780819 5.822348 10.942779 23 6 0 1.975716 5.298414 10.436266 24 6 0 2.241143 5.346087 9.063879 25 6 0 1.310396 5.910229 8.204074 26 6 0 0.049445 9.668486 2.734891 27 6 0 1.164459 9.370398 1.952914 28 6 0 1.249246 9.868016 0.661423 29 6 0 0.262430 10.663460 0.101306 30 6 0 -0.854621 10.967634 0.872841 31 6 0 -0.938856 10.468354 2.161498 32 1 0 4.072576 11.761421 5.942273 33 1 0 0.829907 12.506522 3.440744 34 1 0 1.008737 8.009137 5.298383 35 1 0 -2.196728 8.914563 4.111025 36 1 0 -2.751910 7.043216 8.929656 37 1 0 -1.053407 6.814262 10.477935 38 1 0 0.587621 5.791346 12.009053 39 1 0 3.170245 4.940136 8.680013 40 1 0 1.505423 5.945581 7.138530 41 1 0 1.961440 8.760590 2.358358 42 1 0 0.373064 11.032112 -0.911289 43 1 0 -1.659553 11.585364 0.492307 44 1 0 -0.930287 11.037363 4.891336 45 1 0 -0.179735 10.045081 6.163218 46 1 0 -0.401013 6.477167 3.649901 47 1 0 -2.177291 6.448385 3.604687 48 1 0 -1.274179 7.375582 2.392165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813171 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668256 4.225624 4.795683 0.000000 5 N 5.451230 3.860563 5.506092 2.818253 0.000000 6 N 5.965597 5.160912 6.105177 3.062184 1.347877 7 N 7.638818 5.297490 5.397054 4.412410 2.188721 8 N 2.556041 5.210828 7.472682 2.814171 4.367583 9 N 9.345574 12.642449 13.318191 9.082513 10.162562 10 C 7.242098 5.818460 5.997619 4.001682 2.080302 11 C 6.591761 3.992526 5.048095 3.739278 1.346685 12 C 4.074696 2.992953 5.795909 2.416924 1.447609 13 C 4.022862 2.865364 4.881538 1.403364 2.477730 14 C 2.840872 2.976943 5.884976 2.438744 3.838875 15 C 3.721937 3.834920 5.632898 2.919276 5.023956 16 C 1.735999 4.167893 7.189359 2.963318 4.262911 17 C 1.717763 6.240389 9.564614 5.028938 5.927981 18 C 2.540231 6.274861 8.846406 4.134953 5.338604 19 C 8.191043 11.527671 12.410916 8.052574 9.166275 20 C 3.985398 7.570131 9.576347 4.820779 6.047613 21 C 4.698850 8.635708 10.918525 6.137249 7.033915 22 C 6.073531 9.870037 11.737646 7.027418 7.944507 23 C 6.757352 10.156384 11.348649 6.831154 7.990492 24 C 6.293082 9.273995 10.065184 5.680243 7.137491 25 C 4.977055 7.951045 9.106328 4.542179 6.114392 26 C 5.237157 2.370959 3.619282 2.352256 2.969699 27 C 6.417418 3.622727 2.345928 2.645531 3.586043 28 C 7.574518 4.074474 1.341555 4.031445 4.587736 29 C 7.795266 3.615827 2.347506 4.941599 5.063328 30 C 6.859023 2.344670 3.606016 4.790957 4.645055 31 C 5.539303 1.354691 4.061545 3.675828 3.635081 32 H 8.040252 6.892412 6.634603 4.726615 3.121391 33 H 6.752747 3.380703 4.819816 4.219664 2.135455 34 H 4.197029 4.772953 5.746889 0.973076 3.156192 35 H 2.829444 2.244549 6.199526 3.356616 4.129590 36 H 2.454710 7.142766 10.642161 6.093041 6.854587 37 H 4.420111 8.620835 11.417241 6.629214 7.276900 38 H 6.774696 10.722921 12.777697 8.047469 8.791848 39 H 7.120377 9.736902 9.936251 5.870947 7.470645 40 H 4.915589 7.350755 8.112024 3.693122 5.618217 41 H 6.585797 4.512556 2.588095 2.256527 3.704497 42 H 8.827932 4.507057 2.584959 5.983989 6.025388 43 H 7.278134 2.555346 4.507364 5.757015 5.377809 44 H 4.105799 2.295229 6.118571 3.357969 2.080316 45 H 3.526798 3.832184 6.739249 2.715681 2.044148 46 H 4.207881 4.675078 5.556791 2.570022 5.122943 47 H 3.481037 4.404508 6.601882 3.911974 5.939082 48 H 4.616983 3.535659 4.887086 3.293608 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447682 6.414616 0.000000 9 N 9.190263 11.290222 7.630518 0.000000 10 C 1.319282 1.359561 5.732037 9.979262 0.000000 11 C 2.202630 1.318566 5.645641 11.346030 2.086793 12 C 2.430018 3.601010 3.344928 10.006773 3.469656 13 C 3.282676 4.356641 2.974079 10.027463 4.252451 14 C 4.607002 5.853976 2.479452 10.053548 5.703581 15 C 5.700246 6.844377 3.167936 10.355494 6.711073 16 C 4.724332 6.413992 1.300721 8.886790 5.983575 17 C 6.065078 8.057214 2.307928 7.753768 7.382656 18 C 5.265422 7.373964 1.381142 6.861435 6.570147 19 C 8.261020 10.415326 6.489955 1.157538 9.133044 20 C 5.649316 7.878236 2.466403 5.387166 6.875808 21 C 6.560156 8.810371 3.730929 4.830874 7.750907 22 C 7.282493 9.536672 4.876415 3.507835 8.368233 23 C 7.200843 9.415401 5.083658 2.596174 8.190300 24 C 6.378913 8.546184 4.250989 3.510431 7.362657 25 C 5.547879 7.735247 2.869655 4.834082 6.661090 26 C 3.987770 4.264527 4.440461 11.389604 4.583005 27 C 4.332549 4.299979 5.227954 11.612544 4.653000 28 C 5.402609 4.840029 6.576726 12.943878 5.477699 29 C 6.097010 5.319730 7.230974 14.001168 6.166690 30 C 5.857429 5.287017 6.687481 13.824799 6.113193 31 C 4.870296 4.779179 5.350020 12.580579 5.370594 32 H 2.098774 2.151100 6.358180 9.699382 1.080449 33 H 3.230766 2.148938 6.126431 12.281258 3.148186 34 H 3.150525 4.899654 2.014177 8.194387 4.260282 35 H 5.106709 6.113585 3.321536 10.946376 6.145231 36 H 6.940857 8.957791 3.350043 7.703749 8.247722 37 H 6.925686 9.130284 4.066801 5.637160 8.143783 38 H 8.114107 10.352573 5.836261 3.484155 9.172029 39 H 6.637194 8.692286 4.894425 3.489060 7.496997 40 H 5.131506 7.207610 2.519775 5.651058 6.214392 41 H 4.121618 4.356205 4.998769 10.840692 4.443341 42 H 7.034688 6.027900 8.306539 15.012992 6.976980 43 H 6.654342 5.975702 7.432198 14.712769 6.891151 44 H 3.260153 3.978147 4.038457 10.910357 4.128315 45 H 2.507674 4.192817 2.725479 9.139273 3.744957 46 H 5.566483 6.846290 2.972428 9.619679 6.560273 47 H 6.612990 7.848074 3.467457 10.531938 7.687565 48 H 6.029067 6.828484 4.172796 11.314942 6.890321 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333014 1.550266 0.000000 14 C 4.757620 2.549382 1.560270 0.000000 15 C 5.823522 3.914539 2.549997 1.534531 0.000000 16 C 5.431625 2.956351 2.519631 1.506444 2.483365 17 C 7.213107 4.762197 4.813485 3.913986 4.678861 18 C 6.667168 4.353046 4.272874 3.670874 4.347054 19 C 10.385735 8.933559 8.947013 8.926926 9.259599 20 C 7.386355 5.330604 5.292684 4.938316 5.478893 21 C 8.372732 6.360351 6.527327 6.144205 6.769019 22 C 9.256083 7.441178 7.598476 7.344074 7.883120 23 C 9.257094 7.635373 7.636902 7.540427 7.922592 24 C 8.374813 6.804588 6.617295 6.602951 6.862126 25 C 7.393736 5.607291 5.359723 5.239833 5.551365 26 C 3.205029 2.505160 1.524030 2.531367 3.009600 27 C 3.569644 3.563510 2.535950 3.625588 3.681190 28 C 4.204088 4.693593 3.806597 4.771750 4.692898 29 C 4.523408 5.049162 4.346903 5.122644 5.146819 30 C 4.235863 4.365413 3.842878 4.415225 4.688498 31 C 3.582368 3.090257 2.554042 3.111853 3.648929 32 H 3.129744 4.454817 5.178724 6.607735 7.554664 33 H 1.081590 2.861300 3.526429 4.816824 5.837180 34 H 4.286238 2.623753 1.931512 2.535155 3.104348 35 H 4.894163 2.767986 2.165905 1.093312 2.160812 36 H 8.138248 5.720008 5.871740 4.950027 5.679513 37 H 8.608151 6.503359 6.806554 6.303177 7.046136 38 H 10.094355 8.299911 8.557987 8.275948 8.865289 39 H 8.629222 7.271644 6.968809 7.084543 7.205207 40 H 6.840900 5.127901 4.648355 4.614632 4.772281 41 H 3.862373 3.811517 2.736678 3.877047 3.824735 42 H 5.346658 6.093768 5.429759 6.175058 6.117194 43 H 4.899815 5.042317 4.687668 5.084942 5.405492 44 H 2.747943 1.091580 2.187543 2.818092 4.240467 45 H 3.314355 1.091654 2.179216 2.761387 4.184372 46 H 5.982352 4.193080 2.765704 2.163124 1.091755 47 H 6.787205 4.713365 3.502533 2.171118 1.092226 48 H 5.787513 4.240467 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538869 4.937726 3.764526 2.456349 2.420410 25 C 4.154592 3.757233 2.486658 3.723963 1.399860 26 C 3.861347 6.237158 5.763763 10.335512 6.785594 27 C 4.890112 7.258671 6.596396 10.621771 7.433171 28 C 6.140459 8.542984 7.946292 11.971171 8.814870 29 C 6.575290 8.973354 8.565769 12.989023 9.583417 30 C 5.852852 8.173773 7.947288 12.763698 9.096326 31 C 4.503859 6.807989 6.584600 11.500527 7.753978 32 H 6.773942 7.998769 7.095067 8.946463 7.191458 33 H 5.693388 7.603789 7.196358 11.290294 8.066561 34 H 2.520425 4.276864 3.260445 7.141410 3.854666 35 H 2.120299 4.255843 4.327323 9.806130 5.703017 36 H 3.489865 1.079702 2.208476 6.600050 2.934540 37 H 4.817416 2.737756 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671213 3.405930 39 H 6.184766 5.878039 4.636285 2.673148 3.405366 40 H 3.773054 4.023582 2.683424 4.600162 2.149239 41 H 4.929686 7.190505 6.351821 9.893567 7.003708 42 H 7.640945 10.040316 9.644299 14.015378 10.657399 43 H 6.484589 8.710024 8.627455 13.633691 9.850305 44 H 3.350859 5.077145 4.945579 9.820772 6.065298 45 H 2.564655 3.917607 3.498770 8.054264 4.423672 46 H 2.756093 4.794463 4.178827 8.560454 5.074216 47 H 2.696593 4.495744 4.397921 9.428017 5.583067 48 H 3.437422 5.712141 5.401730 10.235133 6.524625 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790821 2.408246 1.387015 0.000000 26 C 8.042895 9.093796 9.061967 7.971372 6.754736 27 C 8.751025 9.672306 9.444916 8.241368 7.146402 28 C 10.132825 11.058622 10.814646 9.593381 8.518180 29 C 10.859761 11.884555 11.769897 10.607426 9.452317 30 C 10.304340 11.425948 11.472139 10.405703 9.165785 31 C 8.940054 10.082338 10.183064 9.164763 7.896098 32 H 7.982283 8.432871 8.146364 7.365805 6.854329 33 H 9.077852 10.047941 10.109749 9.213200 8.150537 34 H 5.174313 6.057491 5.889050 4.773848 3.597145 35 H 6.796325 8.068485 8.396101 7.547151 6.170818 36 H 2.925987 4.245393 5.259721 5.275305 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146543 1.083821 41 H 8.343120 9.149831 8.788599 7.530012 6.536116 42 H 11.939421 12.954800 12.814476 11.632909 10.497720 43 H 11.007523 12.181139 12.313539 11.296719 10.024924 44 H 7.008729 8.169715 8.492741 7.736841 6.502492 45 H 5.356026 6.449677 6.740605 6.029513 4.845883 46 H 6.431633 7.416979 7.286498 6.129558 4.898043 47 H 6.784127 7.936620 8.077152 7.109177 5.797235 48 H 7.829231 8.930204 8.920987 7.809488 6.527294 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554571 5.485355 6.280410 7.059719 7.113825 33 H 3.026846 3.487239 3.855151 3.856262 3.435104 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739971 4.020299 4.968256 5.018361 4.062288 36 H 7.287987 8.332385 9.610016 10.006607 9.160405 37 H 8.325720 9.172171 10.535251 11.145500 10.466510 38 H 10.066376 10.689634 12.075830 12.870031 12.364838 39 H 8.212257 8.300859 9.605832 10.714758 10.652803 40 H 5.947431 6.223844 7.576545 8.563057 8.369569 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975054 4.899990 4.950431 4.019812 45 H 3.456556 4.470874 5.687098 6.109393 5.412455 46 H 3.350325 3.701521 4.811675 5.527906 5.299257 47 H 4.010480 4.736433 5.665495 5.999398 5.443900 48 H 2.669616 3.181067 3.946564 4.291777 3.922654 31 32 33 34 35 31 C 0.000000 32 H 6.409425 0.000000 33 H 2.986489 4.162658 0.000000 34 H 4.436317 4.886854 4.869217 0.000000 35 H 2.792340 7.124763 4.744677 3.536188 0.000000 36 H 7.799147 8.818136 8.532601 5.316166 5.198978 37 H 9.084527 8.445253 9.245038 5.701572 6.801176 38 H 11.008127 9.197419 10.888903 7.080186 8.937893 39 H 9.483509 7.405360 9.496174 5.052357 8.091732 40 H 7.155475 6.468795 7.561474 2.809111 5.629083 41 H 3.371488 5.128970 4.060042 3.180577 4.515076 42 H 3.388359 7.822378 4.617660 6.935595 6.025901 43 H 2.133850 7.911411 3.967269 6.558013 4.529553 44 H 2.788522 5.163077 2.713103 3.618792 2.592111 45 H 4.095020 4.590946 3.806565 2.511070 3.091574 46 H 4.293507 7.293237 6.157275 2.655526 3.062373 47 H 4.447096 8.529566 6.765437 3.931326 2.517695 48 H 3.119438 7.773457 5.643868 3.749559 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289451 4.958237 4.298490 0.000000 40 H 4.747401 4.295793 4.958643 2.481677 0.000000 41 H 8.267224 8.877219 10.190177 7.484678 5.566172 42 H 11.068918 12.228634 13.944422 11.701687 9.589298 43 H 9.644336 11.083483 13.086477 11.598471 9.273430 44 H 5.964860 7.004272 8.971434 8.267080 6.075263 45 H 4.824982 5.460610 7.270273 6.604323 4.538380 46 H 5.807145 6.867408 8.445304 6.357544 4.010937 47 H 5.388813 6.974132 8.871855 7.525284 5.128669 48 H 6.710658 8.108236 9.922733 8.075972 5.683227 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947201 4.492615 0.000000 45 H 4.550990 7.164389 6.059833 1.779224 0.000000 46 H 3.530339 6.492394 6.135797 4.755700 4.369867 47 H 4.901910 6.921625 6.028558 4.926378 4.844846 48 H 3.519747 5.195809 4.634678 4.446657 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922062367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000036 0.000011 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2281 2084. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1612 1395. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000047 -0.000004352 -0.000002155 2 9 -0.000001194 -0.000001780 -0.000000625 3 9 0.000001982 0.000004315 0.000001511 4 8 0.000000689 0.000001326 0.000000339 5 7 -0.000002607 0.000000924 0.000001369 6 7 -0.000003137 0.000002012 0.000001982 7 7 -0.000004125 0.000003420 0.000002964 8 7 0.000000839 -0.000001208 -0.000000930 9 7 0.000001259 0.000001551 0.000000446 10 6 -0.000003639 0.000003021 0.000002516 11 6 -0.000003522 0.000001850 0.000001987 12 6 -0.000002007 -0.000000279 0.000000490 13 6 -0.000000048 -0.000000127 0.000000083 14 6 0.000000823 -0.000001435 -0.000001007 15 6 0.000002777 -0.000001189 -0.000001461 16 6 0.000000631 -0.000002136 -0.000001316 17 6 -0.000000079 -0.000003852 -0.000001923 18 6 0.000000413 -0.000002257 -0.000001274 19 6 0.000000895 0.000000916 -0.000000083 20 6 0.000000521 -0.000001445 -0.000000836 21 6 -0.000000203 -0.000002202 -0.000000911 22 6 0.000000031 -0.000001503 -0.000000678 23 6 0.000000949 0.000000104 -0.000000166 24 6 0.000001684 0.000000880 -0.000000038 25 6 0.000001619 0.000000045 -0.000000456 26 6 0.000000288 0.000000717 0.000000207 27 6 0.000000965 0.000002244 0.000000848 28 6 0.000001256 0.000002795 0.000001014 29 6 0.000000508 0.000001873 0.000000744 30 6 -0.000000241 0.000000307 0.000000243 31 6 -0.000000302 -0.000000280 -0.000000061 32 1 -0.000004034 0.000004151 0.000003315 33 1 -0.000003460 0.000001300 0.000001755 34 1 0.000000704 0.000000818 0.000000166 35 1 0.000000362 -0.000002523 -0.000001261 36 1 -0.000000249 -0.000004849 -0.000002281 37 1 -0.000000881 -0.000003431 -0.000001429 38 1 -0.000000592 -0.000002072 -0.000000856 39 1 0.000002318 0.000002147 0.000000314 40 1 0.000002039 0.000000764 -0.000000274 41 1 0.000001502 0.000002984 0.000001029 42 1 0.000000746 0.000002367 0.000000911 43 1 -0.000000706 -0.000000507 -0.000000025 44 1 -0.000002562 -0.000001331 0.000000236 45 1 -0.000002225 -0.000000846 0.000000259 46 1 0.000003462 -0.000000223 -0.000001151 47 1 0.000003523 -0.000002227 -0.000002205 48 1 0.000003078 -0.000000777 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004849 RMS 0.000001838 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 0.000000068 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 1.05D-11 DEPred=-1.40D-11 R=-7.46D-01 Trust test=-7.46D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.02533129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.851152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963170 7.935162 6.652505 2 9 0 -2.032120 10.792583 2.892835 3 9 0 2.331530 9.568306 -0.072464 4 8 0 1.107681 8.410880 4.417647 5 7 0 1.139603 11.153856 5.063908 6 7 0 2.169604 10.877904 5.888359 7 7 0 2.735987 12.511853 4.433117 8 7 0 -0.479091 7.355690 6.488460 9 7 0 3.707057 4.240182 12.055738 10 6 0 3.099841 11.716716 5.474163 11 6 0 1.497554 12.123470 4.200612 12 6 0 -0.086615 10.387381 5.130828 13 6 0 -0.046797 9.169958 4.171860 14 6 0 -1.327763 8.298845 4.358224 15 6 0 -1.293963 7.069435 3.440513 16 6 0 -1.458097 7.853048 5.791281 17 6 0 -2.195134 7.250793 8.028176 18 6 0 -0.874520 7.014101 7.766938 19 6 0 2.935994 4.712658 11.333157 20 6 0 0.108774 6.431315 8.698232 21 6 0 -0.140781 6.387430 10.075637 22 6 0 0.780813 5.822372 10.942783 23 6 0 1.975721 5.298456 10.436278 24 6 0 2.241155 5.346127 9.063893 25 6 0 1.310403 5.910249 8.204080 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164452 9.370394 1.952910 28 6 0 1.249241 9.868025 0.661424 29 6 0 0.262432 10.663486 0.101317 30 6 0 -0.854613 10.967664 0.872860 31 6 0 -0.938849 10.468372 2.161512 32 1 0 4.072621 11.761352 5.942220 33 1 0 0.829884 12.506553 3.440809 34 1 0 1.008735 8.009110 5.298367 35 1 0 -2.196732 8.914571 4.111027 36 1 0 -2.751932 7.043140 8.929625 37 1 0 -1.053428 6.814255 10.477923 38 1 0 0.587609 5.791372 12.009056 39 1 0 3.170266 4.940190 8.680033 40 1 0 1.505435 5.945599 7.138537 41 1 0 1.961427 8.760573 2.358344 42 1 0 0.373066 11.032147 -0.911274 43 1 0 -1.659539 11.585407 0.492334 44 1 0 -0.930268 11.037345 4.891363 45 1 0 -0.179710 10.045044 6.163227 46 1 0 -0.401042 6.477161 3.649875 47 1 0 -2.177321 6.448396 3.604669 48 1 0 -1.274206 7.375595 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813193 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668268 4.225626 4.795679 0.000000 5 N 5.451272 3.860557 5.506085 2.818260 0.000000 6 N 5.965653 5.160904 6.105135 3.062170 1.347877 7 N 7.638859 5.297472 5.397065 4.412437 2.188721 8 N 2.556041 5.210821 7.472682 2.814167 4.367560 9 N 9.345573 12.642425 13.318193 9.082506 10.162499 10 C 7.242150 5.818445 5.997585 4.001685 2.080302 11 C 6.591795 3.992510 5.048124 3.739309 1.346685 12 C 4.074732 2.992957 5.795909 2.416925 1.447609 13 C 4.022878 2.865367 4.881537 1.403364 2.477730 14 C 2.840871 2.976947 5.884977 2.438743 3.838876 15 C 3.721912 3.834926 5.632900 2.919273 5.023957 16 C 1.735999 4.167897 7.189360 2.963320 4.262915 17 C 1.717763 6.240398 9.564617 5.028946 5.928005 18 C 2.540231 6.274858 8.846408 4.134956 5.338598 19 C 8.191042 11.527649 12.410918 8.052569 9.166217 20 C 3.985398 7.570121 9.576349 4.820778 6.047587 21 C 4.698849 8.635692 10.918527 6.137252 7.033891 22 C 6.073530 9.870018 11.737649 7.027419 7.944471 23 C 6.757352 10.156366 11.348651 6.831149 7.990442 24 C 6.293083 9.273981 10.065186 5.680235 7.137437 25 C 4.977056 7.951036 9.106330 4.542172 6.114349 26 C 5.237169 2.370959 3.619282 2.352255 2.969693 27 C 6.417425 3.622727 2.345928 2.645528 3.586037 28 C 7.574524 4.074474 1.341556 4.031442 4.587728 29 C 7.795275 3.615827 2.347506 4.941597 5.063319 30 C 6.859036 2.344670 3.606016 4.790956 4.645046 31 C 5.539318 1.354691 4.061545 3.675827 3.635073 32 H 8.040310 6.892396 6.634551 4.726611 3.121391 33 H 6.752767 3.380686 4.819888 4.219706 2.135455 34 H 4.197045 4.772956 5.746886 0.973076 3.156188 35 H 2.829448 2.244554 6.199527 3.356615 4.129590 36 H 2.454710 7.142779 10.642164 6.093051 6.854619 37 H 4.420110 8.620818 11.417241 6.629219 7.276886 38 H 6.774696 10.722899 12.777699 8.047470 8.791814 39 H 7.120377 9.736888 9.936254 5.870936 7.470582 40 H 4.915590 7.350751 8.112026 3.693109 5.618171 41 H 6.585801 4.512557 2.588095 2.256523 3.704494 42 H 8.827941 4.507056 2.584959 5.983987 6.025379 43 H 7.278148 2.555345 4.507364 5.757014 5.377799 44 H 4.105831 2.295234 6.118577 3.357970 2.080315 45 H 3.526846 3.832193 6.739246 2.715680 2.044150 46 H 4.207856 4.675082 5.556792 2.570017 5.122943 47 H 3.480997 4.404515 6.601884 3.911970 5.939083 48 H 4.616962 3.535665 4.887089 3.293605 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447662 6.414607 0.000000 9 N 9.190195 11.290167 7.630519 0.000000 10 C 1.319282 1.359562 5.732025 9.979199 0.000000 11 C 2.202630 1.318566 5.645627 11.345975 2.086793 12 C 2.430019 3.601009 3.344899 10.006717 3.469656 13 C 3.282664 4.356651 2.974068 10.027445 4.252447 14 C 4.606999 5.853982 2.479454 10.053551 5.703581 15 C 5.700235 6.844390 3.167955 10.355529 6.711070 16 C 4.724341 6.414002 1.300721 8.886790 5.983586 17 C 6.065120 8.057242 2.307928 7.753767 7.382697 18 C 5.265427 7.373967 1.381142 6.861435 6.570156 19 C 8.260959 10.415277 6.489955 1.157538 9.132989 20 C 5.649297 7.878223 2.466404 5.387165 6.875796 21 C 6.560147 8.810356 3.730928 4.830873 7.750902 22 C 7.282468 9.536645 4.876414 3.507834 8.368213 23 C 7.200792 9.415362 5.083659 2.596174 8.190257 24 C 6.378847 8.546143 4.250992 3.510431 7.362602 25 C 5.547827 7.735219 2.869659 4.834082 6.661050 26 C 3.987746 4.264529 4.440455 11.389591 4.582986 27 C 4.332514 4.299990 5.227952 11.612539 4.652975 28 C 5.402572 4.840033 6.576725 12.943874 5.477667 29 C 6.096978 5.319721 7.230972 14.001159 6.166657 30 C 5.857404 5.287000 6.687476 13.824783 6.113164 31 C 4.870276 4.779166 5.350014 12.580561 5.370572 32 H 2.098774 2.151100 6.358169 9.699316 1.080449 33 H 3.230766 2.148938 6.126417 12.281206 3.148186 34 H 3.150506 4.899668 2.014176 8.194378 4.260278 35 H 5.106709 6.113584 3.321533 10.946373 6.145230 36 H 6.940910 8.957827 3.350043 7.703746 8.247775 37 H 6.925696 9.130277 4.066797 5.637160 8.143794 38 H 8.114089 10.352547 5.836259 3.484154 9.172014 39 H 6.637109 8.692236 4.894430 3.489060 7.496924 40 H 5.131441 7.207582 2.519782 5.651058 6.214343 41 H 4.121582 4.356229 4.998768 10.840692 4.443320 42 H 7.034654 6.027889 8.306538 15.012984 6.976943 43 H 6.654321 5.975678 7.432193 14.712750 6.891122 44 H 3.260158 3.978139 4.038423 10.910292 4.128315 45 H 2.507685 4.192817 2.725442 9.139205 3.744963 46 H 5.566469 6.846308 2.972452 9.619724 6.560270 47 H 6.612983 7.848085 3.467480 10.531984 7.687564 48 H 6.029053 6.828495 4.172811 11.314978 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757627 2.549381 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956350 2.519632 1.506445 2.483365 17 C 7.213124 4.762211 4.813493 3.913986 4.678851 18 C 6.667163 4.353031 4.272871 3.670875 4.347062 19 C 10.385685 8.933506 8.946996 8.926929 9.259631 20 C 7.386334 5.330573 5.292675 4.938318 5.478913 21 C 8.372706 6.360320 6.527317 6.144204 6.769035 22 C 9.256048 7.441139 7.598464 7.344074 7.883141 23 C 9.257051 7.635325 7.636887 7.540430 7.922622 24 C 8.374773 6.804539 6.617280 6.602957 6.862161 25 C 7.393706 5.607249 5.359710 5.239840 5.551397 26 C 3.205043 2.505160 1.524030 2.531368 3.009603 27 C 3.569671 3.563509 2.535949 3.625588 3.681192 28 C 4.204111 4.693593 3.806596 4.771751 4.692901 29 C 4.523417 5.049163 4.346903 5.122646 5.146823 30 C 4.235861 4.365415 3.842879 4.415227 4.688503 31 C 3.582365 3.090259 2.554043 3.111856 3.648934 32 H 3.129744 4.454817 5.178716 6.607734 7.554657 33 H 1.081590 2.861298 3.526454 4.816835 5.837206 34 H 4.286254 2.623744 1.931510 2.535160 3.104356 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138271 5.720028 5.871749 4.950027 5.679500 37 H 8.608130 6.503336 6.806546 6.303173 7.046142 38 H 10.094318 8.299872 8.557976 8.275947 8.865308 39 H 8.629177 7.271590 6.968792 7.084552 7.205248 40 H 6.840874 5.127859 4.648342 4.614642 4.772318 41 H 3.862410 3.811515 2.736677 3.877046 3.824735 42 H 5.346667 6.093770 5.429759 6.175060 6.117198 43 H 4.899804 5.042319 4.687669 5.084945 5.405498 44 H 2.747931 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761389 4.184373 46 H 5.982373 4.193078 2.765703 2.163124 1.091755 47 H 6.787217 4.713365 3.502532 2.171119 1.092226 48 H 5.787531 4.240470 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763762 10.335500 6.785589 27 C 4.890112 7.258676 6.596396 10.621766 7.433170 28 C 6.140460 8.542988 7.946293 11.971167 8.814870 29 C 6.575292 8.973359 8.565769 12.989015 9.583414 30 C 5.852854 8.173780 7.947287 12.763684 9.096320 31 C 4.503861 6.807996 6.584598 11.500511 7.753971 32 H 6.773955 7.998818 7.095082 8.946408 7.191452 33 H 5.693390 7.603794 7.196347 11.290246 8.066537 34 H 2.520433 4.276877 3.260450 7.141402 3.854666 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184770 5.878037 4.636286 2.673148 3.405366 40 H 3.773060 4.023581 2.683425 4.600161 2.149240 41 H 4.929686 7.190509 6.351822 9.893567 7.003709 42 H 7.640947 10.040321 9.644300 14.015372 10.657397 43 H 6.484591 8.710031 8.627453 13.633674 9.850298 44 H 3.350851 5.077150 4.945556 9.820711 6.065260 45 H 2.564657 3.917628 3.498752 8.054200 4.423631 46 H 2.756094 4.794454 4.178839 8.560497 5.074242 47 H 2.696591 4.495728 4.397931 9.428060 5.583092 48 H 3.437421 5.712133 5.401737 10.235166 6.524643 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093787 9.061957 7.971363 6.754730 27 C 8.751023 9.672303 9.444913 8.241365 7.146400 28 C 10.132823 11.058620 10.814644 9.593380 8.518180 29 C 10.859755 11.884548 11.769891 10.607422 9.452315 30 C 10.304330 11.425936 11.472127 10.405695 9.165781 31 C 8.940044 10.082325 10.183051 9.164752 7.896091 32 H 7.982288 8.432859 8.146323 7.365746 6.854288 33 H 9.077819 10.047900 10.109708 9.213168 8.150514 34 H 5.174316 6.057492 5.889045 4.773837 3.597136 35 H 6.796318 8.068479 8.396098 7.547152 6.170820 36 H 2.925988 4.245393 5.259718 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149834 8.788599 7.530011 6.536115 42 H 11.939416 12.954793 12.814471 11.632907 10.497719 43 H 11.007510 12.181123 12.313525 11.296710 10.024919 44 H 7.008687 8.169665 8.492686 7.736788 6.502447 45 H 5.355988 6.449629 6.740546 6.029450 4.845828 46 H 6.431657 7.417010 7.286537 6.129603 4.898083 47 H 6.784146 7.936648 8.077191 7.109223 5.797276 48 H 7.829245 8.930225 8.921016 7.809523 6.527324 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554546 5.485318 6.280364 7.059674 7.113789 33 H 3.026883 3.487301 3.855214 3.856307 3.435123 34 H 3.200808 3.615166 5.001464 5.883196 5.640055 35 H 2.739972 4.020299 4.968257 5.018363 4.062291 36 H 7.287995 8.332391 9.610022 10.006614 9.160414 37 H 8.325712 9.172169 10.535248 11.145493 10.466498 38 H 10.066367 10.689631 12.075827 12.870022 12.364824 39 H 8.212248 8.300855 9.605831 10.714756 10.652796 40 H 5.947427 6.223843 7.576546 8.563058 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950439 4.019820 45 H 3.456556 4.470871 5.687097 6.109395 5.412458 46 H 3.350327 3.701521 4.811676 5.527908 5.299260 47 H 4.010483 4.736436 5.665499 5.999403 5.443907 48 H 2.669621 3.181071 3.946569 4.291783 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409398 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436318 4.886846 4.869240 0.000000 35 H 2.792343 7.124761 4.744675 3.536192 0.000000 36 H 7.799157 8.818199 8.532608 5.316179 5.198979 37 H 9.084514 8.445279 9.245004 5.701579 6.801164 38 H 11.008112 9.197416 10.888857 7.080188 8.937884 39 H 9.483499 7.405276 9.496142 5.052342 8.091736 40 H 7.155472 6.468739 7.561460 2.809095 5.629090 41 H 3.371487 5.128936 4.060109 3.180574 4.515075 42 H 3.388359 7.822329 4.617703 6.935594 6.025903 43 H 2.133850 7.911376 3.967271 6.558013 4.529557 44 H 2.788529 5.163079 2.713082 3.618783 2.592109 45 H 4.095024 4.590955 3.806555 2.511058 3.091581 46 H 4.293510 7.293228 6.157309 2.655535 3.062373 47 H 4.447103 8.529561 6.765456 3.931335 2.517696 48 H 3.119444 7.773443 5.643901 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309661 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747396 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877222 10.190179 7.484676 5.566169 42 H 11.068925 12.228627 13.944413 11.701685 9.589300 43 H 9.644345 11.083468 13.086458 11.598463 9.273430 44 H 5.964872 7.004235 8.971384 8.267025 6.075221 45 H 4.825010 5.460585 7.270228 6.604256 4.538325 46 H 5.807132 6.867422 8.445333 6.357595 4.010982 47 H 5.388791 6.974139 8.871879 7.525337 5.128715 48 H 6.710647 8.108241 9.922751 8.076014 5.683263 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467860 5.947210 4.492623 0.000000 45 H 4.550985 7.164391 6.059838 1.779223 0.000000 46 H 3.530337 6.492397 6.135801 4.755697 4.369865 47 H 4.901910 6.921631 6.028566 4.926375 4.844847 48 H 3.519749 5.195815 4.634685 4.446659 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925013042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000056 -0.000015 0.000011 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1283 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2035 61. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000194 -0.000004181 -0.000002048 2 9 -0.000001126 -0.000001868 -0.000000454 3 9 0.000002054 0.000004330 0.000001441 4 8 0.000000691 0.000001203 0.000000525 5 7 -0.000003064 0.000001198 0.000001509 6 7 -0.000002845 0.000002030 0.000001779 7 7 -0.000003719 0.000002937 0.000002618 8 7 0.000000716 -0.000001420 -0.000001035 9 7 0.000001158 0.000001463 0.000000323 10 6 -0.000003874 0.000003401 0.000003094 11 6 -0.000003578 0.000001700 0.000001955 12 6 -0.000002096 -0.000000512 0.000000397 13 6 0.000000118 0.000000341 -0.000000237 14 6 0.000000952 -0.000001618 -0.000001044 15 6 0.000002966 -0.000001165 -0.000001530 16 6 0.000000421 -0.000002218 -0.000001308 17 6 0.000000022 -0.000003869 -0.000001929 18 6 0.000000371 -0.000002281 -0.000000958 19 6 0.000001095 0.000000988 0.000000157 20 6 0.000000718 -0.000001464 -0.000000967 21 6 -0.000000100 -0.000002257 -0.000001128 22 6 0.000000112 -0.000001518 -0.000000774 23 6 0.000000814 0.000000098 -0.000000215 24 6 0.000001578 0.000000914 0.000000007 25 6 0.000001316 0.000000221 -0.000000310 26 6 0.000000265 0.000000608 0.000000172 27 6 0.000000842 0.000002339 0.000000856 28 6 0.000001038 0.000002769 0.000001238 29 6 0.000000724 0.000001843 0.000000638 30 6 -0.000000284 0.000000298 0.000000174 31 6 -0.000000190 -0.000000525 0.000000283 32 1 -0.000004070 0.000004210 0.000003315 33 1 -0.000003481 0.000001306 0.000001688 34 1 0.000000737 0.000000874 0.000000206 35 1 0.000000299 -0.000002427 -0.000001329 36 1 -0.000000265 -0.000004842 -0.000002326 37 1 -0.000000916 -0.000003422 -0.000001408 38 1 -0.000000569 -0.000002082 -0.000000898 39 1 0.000002304 0.000002113 0.000000327 40 1 0.000002032 0.000000744 -0.000000273 41 1 0.000001476 0.000003093 0.000000948 42 1 0.000000719 0.000002371 0.000000900 43 1 -0.000000766 -0.000000490 -0.000000081 44 1 -0.000002535 -0.000001234 0.000000178 45 1 -0.000002102 -0.000000803 0.000000178 46 1 0.000003336 -0.000000161 -0.000001188 47 1 0.000003414 -0.000002283 -0.000002181 48 1 0.000003102 -0.000000751 -0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004842 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000107 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= 2.77D-11 DEPred=-2.85D-11 R=-9.73D-01 Trust test=-9.73D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.08491845D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37411 0.62589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 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0.00000 3.13900 D97 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 -0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 -0.00000 0.00000 -0.00000 3.13846 D100 0.00389 0.00000 0.00000 -0.00000 0.00000 0.00389 D101 -3.10787 0.00000 0.00000 -0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 -0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 -0.00000 0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 -0.00000 0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.735985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963156 7.935203 6.652521 2 9 0 -2.032128 10.792568 2.892822 3 9 0 2.331537 9.568305 -0.072460 4 8 0 1.107686 8.410899 4.417658 5 7 0 1.139589 11.153874 5.063906 6 7 0 2.169578 10.877942 5.888380 7 7 0 2.735984 12.511859 4.433111 8 7 0 -0.479088 7.355688 6.488461 9 7 0 3.707047 4.240130 12.055721 10 6 0 3.099820 11.716747 5.474182 11 6 0 1.497554 12.123470 4.200594 12 6 0 -0.086627 10.387396 5.130821 13 6 0 -0.046797 9.169967 4.171861 14 6 0 -1.327757 8.298846 4.358227 15 6 0 -1.293946 7.069432 3.440523 16 6 0 -1.458091 7.853058 5.791287 17 6 0 -2.195122 7.250829 8.028190 18 6 0 -0.874514 7.014113 7.766944 19 6 0 2.935987 4.712618 11.333144 20 6 0 0.108777 6.431314 8.698234 21 6 0 -0.140773 6.387430 10.075640 22 6 0 0.780818 5.822359 10.942780 23 6 0 1.975718 5.298429 10.436271 24 6 0 2.241146 5.346100 9.063884 25 6 0 1.310398 5.910234 8.204076 26 6 0 0.049445 9.668487 2.734891 27 6 0 1.164456 9.370397 1.952913 28 6 0 1.249245 9.868020 0.661423 29 6 0 0.262431 10.663470 0.101310 30 6 0 -0.854618 10.967646 0.872848 31 6 0 -0.938853 10.468361 2.161503 32 1 0 4.072592 11.761395 5.942255 33 1 0 0.829897 12.506535 3.440771 34 1 0 1.008737 8.009126 5.298376 35 1 0 -2.196730 8.914565 4.111025 36 1 0 -2.751918 7.043190 8.929645 37 1 0 -1.053412 6.814265 10.477931 38 1 0 0.587618 5.791360 12.009054 39 1 0 3.170251 4.940152 8.680020 40 1 0 1.505426 5.945584 7.138532 41 1 0 1.961435 8.760584 2.358352 42 1 0 0.373064 11.032126 -0.911283 43 1 0 -1.659548 11.585380 0.492317 44 1 0 -0.930280 11.037356 4.891346 45 1 0 -0.179726 10.045066 6.163221 46 1 0 -0.401023 6.477164 3.649892 47 1 0 -2.177301 6.448388 3.604680 48 1 0 -1.274188 7.375585 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813178 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668260 4.225624 4.795681 0.000000 5 N 5.451244 3.860561 5.506090 2.818256 0.000000 6 N 5.965616 5.160909 6.105161 3.062178 1.347877 7 N 7.638832 5.297484 5.397060 4.412421 2.188721 8 N 2.556041 5.210825 7.472682 2.814170 4.367574 9 N 9.345573 12.642440 13.318192 9.082511 10.162538 10 C 7.242115 5.818454 5.997607 4.001683 2.080302 11 C 6.591772 3.992520 5.048107 3.739291 1.346685 12 C 4.074708 2.992954 5.795909 2.416924 1.447609 13 C 4.022868 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438744 3.838876 15 C 3.721929 3.834923 5.632899 2.919275 5.023956 16 C 1.735999 4.167894 7.189359 2.963319 4.262912 17 C 1.717763 6.240392 9.564615 5.028941 5.927988 18 C 2.540231 6.274859 8.846407 4.134954 5.338600 19 C 8.191043 11.527662 12.410917 8.052572 9.166253 20 C 3.985398 7.570127 9.576348 4.820779 6.047602 21 C 4.698850 8.635701 10.918526 6.137250 7.033903 22 C 6.073531 9.870029 11.737647 7.027418 7.944491 23 C 6.757352 10.156377 11.348650 6.831152 7.990472 24 C 6.293082 9.273990 10.065186 5.680241 7.137472 25 C 4.977055 7.951042 9.106330 4.542177 6.114377 26 C 5.237161 2.370959 3.619282 2.352255 2.969697 27 C 6.417420 3.622727 2.345928 2.645530 3.586041 28 C 7.574520 4.074474 1.341556 4.031444 4.587733 29 C 7.795269 3.615827 2.347506 4.941598 5.063325 30 C 6.859028 2.344670 3.606016 4.790957 4.645052 31 C 5.539308 1.354691 4.061545 3.675827 3.635078 32 H 8.040271 6.892406 6.634584 4.726614 3.121391 33 H 6.752752 3.380697 4.819845 4.219681 2.135455 34 H 4.197035 4.772954 5.746888 0.973076 3.156191 35 H 2.829445 2.244551 6.199526 3.356616 4.129590 36 H 2.454710 7.142770 10.642162 6.093045 6.854596 37 H 4.420111 8.620827 11.417240 6.629215 7.276891 38 H 6.774696 10.722912 12.777697 8.047469 8.791833 39 H 7.120377 9.736898 9.936254 5.870945 7.470624 40 H 4.915589 7.350754 8.112026 3.693120 5.618203 41 H 6.585798 4.512556 2.588095 2.256526 3.704496 42 H 8.827935 4.507056 2.584959 5.983988 6.025385 43 H 7.278139 2.555346 4.507364 5.757014 5.377805 44 H 4.105809 2.295231 6.118573 3.357970 2.080316 45 H 3.526814 3.832187 6.739248 2.715681 2.044149 46 H 4.207872 4.675080 5.556792 2.570020 5.122943 47 H 3.481023 4.404511 6.601883 3.911972 5.939083 48 H 4.616976 3.535663 4.887088 3.293606 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447674 6.414613 0.000000 9 N 9.190237 11.290201 7.630518 0.000000 10 C 1.319282 1.359561 5.732032 9.979238 0.000000 11 C 2.202630 1.318567 5.645636 11.346009 2.086793 12 C 2.430018 3.601009 3.344917 10.006752 3.469656 13 C 3.282671 4.356646 2.974075 10.027456 4.252449 14 C 4.607000 5.853979 2.479453 10.053549 5.703581 15 C 5.700241 6.844383 3.167943 10.355506 6.711072 16 C 4.724334 6.413995 1.300721 8.886790 5.983578 17 C 6.065092 8.057222 2.307928 7.753768 7.382669 18 C 5.265422 7.373964 1.381142 6.861435 6.570149 19 C 8.260997 10.415307 6.489955 1.157538 9.133023 20 C 5.649308 7.878230 2.466404 5.387165 6.875802 21 C 6.560149 8.810362 3.730929 4.830874 7.750902 22 C 7.282481 9.536659 4.876415 3.507835 8.368223 23 C 7.200823 9.415386 5.083658 2.596174 8.190283 24 C 6.378889 8.546170 4.250991 3.510431 7.362638 25 C 5.547860 7.735238 2.869656 4.834082 6.661077 26 C 3.987761 4.264529 4.440459 11.389599 4.582998 27 C 4.332536 4.299984 5.227953 11.612543 4.652991 28 C 5.402595 4.840032 6.576726 12.943877 5.477688 29 C 6.096998 5.319728 7.230974 14.001165 6.166678 30 C 5.857420 5.287011 6.687479 13.824793 6.113183 31 C 4.870289 4.779175 5.350017 12.580572 5.370586 32 H 2.098774 2.151100 6.358175 9.699357 1.080449 33 H 3.230766 2.148938 6.126426 12.281238 3.148186 34 H 3.150517 4.899660 2.014177 8.194384 4.260280 35 H 5.106710 6.113585 3.321535 10.946375 6.145231 36 H 6.940874 8.957802 3.350043 7.703748 8.247739 37 H 6.925685 9.130276 4.066799 5.637160 8.143782 38 H 8.114097 10.352560 5.836260 3.484154 9.172019 39 H 6.637165 8.692271 4.894427 3.489060 7.496973 40 H 5.131485 7.207603 2.519778 5.651058 6.214377 41 H 4.121605 4.356215 4.998769 10.840693 4.443334 42 H 7.034675 6.027898 8.306539 15.012989 6.976967 43 H 6.654335 5.975694 7.432196 14.712762 6.891141 44 H 3.260155 3.978144 4.038444 10.910332 4.128315 45 H 2.507678 4.192817 2.725464 9.139248 3.744959 46 H 5.566477 6.846297 2.972436 9.619694 6.560272 47 H 6.612986 7.848079 3.467465 10.531954 7.687565 48 H 6.029062 6.828489 4.172801 11.314954 6.890319 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333021 1.550266 0.000000 14 C 4.757623 2.549381 1.560270 0.000000 15 C 5.823529 3.914539 2.549997 1.534531 0.000000 16 C 5.431626 2.956350 2.519631 1.506444 2.483365 17 C 7.213111 4.762200 4.813487 3.913986 4.678858 18 C 6.667165 4.353039 4.272873 3.670875 4.347057 19 C 10.385716 8.933539 8.947007 8.926927 9.259610 20 C 7.386346 5.330591 5.292681 4.938316 5.478900 21 C 8.372719 6.360337 6.527323 6.144205 6.769025 22 C 9.256067 7.441162 7.598471 7.344074 7.883127 23 C 9.257077 7.635355 7.636897 7.540428 7.922602 24 C 8.374799 6.804570 6.617290 6.602953 6.862138 25 C 7.393726 5.607276 5.359719 5.239836 5.551376 26 C 3.205035 2.505160 1.524030 2.531367 3.009602 27 C 3.569655 3.563509 2.535950 3.625588 3.681191 28 C 4.204098 4.693593 3.806596 4.771750 4.692900 29 C 4.523413 5.049162 4.346903 5.122645 5.146821 30 C 4.235863 4.365413 3.842878 4.415226 4.688501 31 C 3.582368 3.090258 2.554042 3.111854 3.648932 32 H 3.129744 4.454817 5.178721 6.607734 7.554661 33 H 1.081590 2.861300 3.526439 4.816829 5.837191 34 H 4.286244 2.623750 1.931511 2.535157 3.104350 35 H 4.894163 2.767987 2.165905 1.093312 2.160812 36 H 8.138254 5.720013 5.871743 4.950027 5.679509 37 H 8.608138 6.503347 6.806550 6.303175 7.046139 38 H 10.094337 8.299894 8.557982 8.275947 8.865296 39 H 8.629208 7.271625 6.968804 7.084546 7.205221 40 H 6.840893 5.127887 4.648352 4.614636 4.772293 41 H 3.862388 3.811517 2.736678 3.877046 3.824735 42 H 5.346663 6.093769 5.429759 6.175059 6.117197 43 H 4.899812 5.042318 4.687668 5.084944 5.405495 44 H 2.747938 1.091580 2.187543 2.818091 4.240467 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982361 4.193079 2.765704 2.163124 1.091755 47 H 6.787211 4.713365 3.502533 2.171118 1.092226 48 H 5.787521 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861347 6.237160 5.763762 10.335508 6.785593 27 C 4.890112 7.258673 6.596396 10.621769 7.433171 28 C 6.140459 8.542985 7.946292 11.971170 8.814870 29 C 6.575291 8.973356 8.565769 12.989021 9.583416 30 C 5.852852 8.173775 7.947288 12.763693 9.096324 31 C 4.503859 6.807991 6.584599 11.500521 7.753975 32 H 6.773946 7.998785 7.095071 8.946442 7.191454 33 H 5.693388 7.603789 7.196353 11.290276 8.066551 34 H 2.520428 4.276869 3.260447 7.141407 3.854667 35 H 2.120298 4.255843 4.327322 9.806128 5.703016 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817415 2.737758 2.724223 4.589512 2.159782 38 H 6.862664 5.071585 4.650640 2.671213 3.405930 39 H 6.184768 5.878038 4.636286 2.673148 3.405366 40 H 3.773057 4.023581 2.683425 4.600161 2.149240 41 H 4.929686 7.190507 6.351821 9.893567 7.003709 42 H 7.640946 10.040317 9.644300 14.015376 10.657399 43 H 6.484589 8.710026 8.627454 13.633684 9.850302 44 H 3.350856 5.077145 4.945569 9.820749 6.065283 45 H 2.564655 3.917613 3.498762 8.054240 4.423656 46 H 2.756093 4.794460 4.178831 8.560469 5.074225 47 H 2.696592 4.495739 4.397925 9.428032 5.583076 48 H 3.437422 5.712138 5.401732 10.235144 6.524631 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093792 9.061963 7.971370 6.754735 27 C 8.751023 9.672305 9.444916 8.241368 7.146402 28 C 10.132824 11.058621 10.814645 9.593382 8.518181 29 C 10.859758 11.884552 11.769895 10.607426 9.452317 30 C 10.304335 11.425943 11.472134 10.405701 9.165784 31 C 8.940049 10.082333 10.183059 9.164760 7.896096 32 H 7.982281 8.432863 8.146348 7.365784 6.854315 33 H 9.077837 10.047923 10.109733 9.213189 8.150530 34 H 5.174313 6.057491 5.889048 4.773845 3.597143 35 H 6.796322 8.068483 8.396100 7.547152 6.170819 36 H 2.925988 4.245394 5.259720 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343121 9.149832 8.788599 7.530013 6.536117 42 H 11.939418 12.954797 12.814474 11.632910 10.497721 43 H 11.007517 12.181132 12.313534 11.296716 10.024923 44 H 7.008711 8.169694 8.492720 7.736822 6.502476 45 H 5.356009 6.449658 6.740582 6.029490 4.845863 46 H 6.431642 7.416990 7.286511 6.129574 4.898057 47 H 6.784135 7.936630 8.077165 7.109193 5.797249 48 H 7.829237 8.930211 8.920997 7.809500 6.527304 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554562 5.485342 6.280393 7.059703 7.113812 33 H 3.026861 3.487264 3.855176 3.856281 3.435113 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062289 36 H 7.287989 8.332387 9.610018 10.006609 9.160408 37 H 8.325716 9.172169 10.535249 11.145496 10.466504 38 H 10.066372 10.689632 12.075828 12.870026 12.364832 39 H 8.212255 8.300859 9.605834 10.714759 10.652802 40 H 5.947431 6.223846 7.576547 8.563059 8.369570 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975055 4.899992 4.950434 4.019815 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350327 3.701522 4.811677 5.527908 5.299259 47 H 4.010482 4.736435 5.665497 5.999401 5.443903 48 H 2.669619 3.181069 3.946567 4.291780 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409415 0.000000 33 H 2.986495 4.162658 0.000000 34 H 4.436317 4.886851 4.869226 0.000000 35 H 2.792341 7.124762 4.744677 3.536190 0.000000 36 H 7.799150 8.818157 8.532601 5.316171 5.198978 37 H 9.084520 8.445258 9.245021 5.701574 6.801171 38 H 11.008120 9.197413 10.888882 7.080186 8.937890 39 H 9.483506 7.405332 9.496165 5.052352 8.091734 40 H 7.155475 6.468777 7.561472 2.809107 5.629085 41 H 3.371487 5.128957 4.060069 3.180576 4.515076 42 H 3.388359 7.822360 4.617678 6.935595 6.025901 43 H 2.133850 7.911399 3.967271 6.558013 4.529555 44 H 2.788525 5.163078 2.713094 3.618789 2.592110 45 H 4.095021 4.590950 3.806561 2.511066 3.091577 46 H 4.293509 7.293234 6.157289 2.655529 3.062373 47 H 4.447100 8.529564 6.765445 3.931329 2.517695 48 H 3.119442 7.773452 5.643882 3.749562 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267226 8.877219 10.190177 7.484679 5.566173 42 H 11.068920 12.228630 13.944418 11.701688 9.589300 43 H 9.644338 11.083475 13.086469 11.598470 9.273432 44 H 5.964862 7.004255 8.971413 8.267061 6.075249 45 H 4.824990 5.460597 7.270254 6.604300 4.538361 46 H 5.807141 6.867413 8.445314 6.357562 4.010952 47 H 5.388806 6.974136 8.871864 7.525302 5.128684 48 H 6.710655 8.108238 9.922739 8.075986 5.683239 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947205 4.492618 0.000000 45 H 4.550988 7.164390 6.059834 1.779224 0.000000 46 H 3.530339 6.492396 6.135800 4.755699 4.369866 47 H 4.901910 6.921629 6.028562 4.926377 4.844846 48 H 3.519747 5.195813 4.634682 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923394924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000034 0.000010 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1283 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3211 2679. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000045 -0.000004275 -0.000002108 2 9 -0.000001144 -0.000001826 -0.000000531 3 9 0.000001924 0.000004329 0.000001556 4 8 0.000000781 0.000001295 0.000000349 5 7 -0.000002710 0.000001181 0.000001362 6 7 -0.000003024 0.000001854 0.000001871 7 7 -0.000004184 0.000003224 0.000002828 8 7 0.000000809 -0.000001273 -0.000000840 9 7 0.000001210 0.000001547 0.000000391 10 6 -0.000003711 0.000003185 0.000002718 11 6 -0.000003446 0.000001801 0.000002008 12 6 -0.000001934 -0.000000314 0.000000445 13 6 -0.000000058 -0.000000095 0.000000086 14 6 0.000000856 -0.000001539 -0.000001034 15 6 0.000002837 -0.000001138 -0.000001434 16 6 0.000000624 -0.000002235 -0.000001235 17 6 -0.000000009 -0.000003910 -0.000001950 18 6 0.000000443 -0.000002210 -0.000001312 19 6 0.000000988 0.000000919 0.000000033 20 6 0.000000527 -0.000001424 -0.000000869 21 6 -0.000000186 -0.000002230 -0.000000999 22 6 0.000000061 -0.000001499 -0.000000745 23 6 0.000000943 0.000000087 -0.000000230 24 6 0.000001649 0.000000894 0.000000034 25 6 0.000001537 0.000000106 -0.000000411 26 6 0.000000159 0.000000686 0.000000324 27 6 0.000001138 0.000002196 0.000000717 28 6 0.000001234 0.000002823 0.000000918 29 6 0.000000526 0.000001875 0.000000781 30 6 -0.000000180 0.000000274 0.000000215 31 6 -0.000000486 -0.000000168 -0.000000134 32 1 -0.000004013 0.000004159 0.000003322 33 1 -0.000003469 0.000001317 0.000001768 34 1 0.000000670 0.000000830 0.000000236 35 1 0.000000323 -0.000002443 -0.000001319 36 1 -0.000000274 -0.000004860 -0.000002301 37 1 -0.000000889 -0.000003441 -0.000001428 38 1 -0.000000588 -0.000002079 -0.000000850 39 1 0.000002298 0.000002150 0.000000320 40 1 0.000002028 0.000000759 -0.000000280 41 1 0.000001524 0.000002985 0.000001037 42 1 0.000000742 0.000002353 0.000000953 43 1 -0.000000675 -0.000000533 -0.000000009 44 1 -0.000002633 -0.000001256 0.000000176 45 1 -0.000002189 -0.000000887 0.000000292 46 1 0.000003434 -0.000000210 -0.000001160 47 1 0.000003488 -0.000002237 -0.000002195 48 1 0.000003093 -0.000000746 -0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004860 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000044 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= -2.41D-11 DEPred=-4.74D-11 R= 5.09D-01 Trust test= 5.09D-01 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.24661224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67686 0.32314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 -0.00000 0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 -0.00000 0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 0.00000 2.10670 A5 2.26011 -0.00000 -0.00000 0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 -0.00000 0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 -0.00000 -0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 -0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 -0.00000 0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 -0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 -0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 0.00000 0.00000 1.93102 A23 1.86515 -0.00000 -0.00000 0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 -0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 -0.00000 0.00000 1.88714 A30 1.91105 0.00000 -0.00000 0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 -0.00000 0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 -0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 -0.00000 0.00000 -0.00000 1.89467 A39 1.98747 0.00000 -0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 -0.00000 0.00000 2.08462 A47 2.20444 -0.00000 -0.00000 0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 0.00000 -0.00000 0.00000 2.08113 A51 2.10560 -0.00000 -0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 -0.00000 0.00000 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3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.697537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963160 7.935190 6.652516 2 9 0 -2.032125 10.792573 2.892828 3 9 0 2.331534 9.568306 -0.072462 4 8 0 1.107685 8.410893 4.417655 5 7 0 1.139594 11.153869 5.063906 6 7 0 2.169587 10.877930 5.888372 7 7 0 2.735985 12.511857 4.433110 8 7 0 -0.479089 7.355688 6.488461 9 7 0 3.707050 4.240147 12.055728 10 6 0 3.099828 11.716738 5.474173 11 6 0 1.497554 12.123470 4.200598 12 6 0 -0.086622 10.387391 5.130823 13 6 0 -0.046796 9.169964 4.171861 14 6 0 -1.327758 8.298846 4.358226 15 6 0 -1.293951 7.069433 3.440520 16 6 0 -1.458093 7.853054 5.791285 17 6 0 -2.195126 7.250816 8.028185 18 6 0 -0.874516 7.014109 7.766943 19 6 0 2.935989 4.712631 11.333150 20 6 0 0.108776 6.431314 8.698234 21 6 0 -0.140777 6.387429 10.075639 22 6 0 0.780815 5.822362 10.942782 23 6 0 1.975718 5.298438 10.436274 24 6 0 2.241149 5.346110 9.063888 25 6 0 1.310400 5.910240 8.204078 26 6 0 0.049445 9.668487 2.734892 27 6 0 1.164455 9.370396 1.952911 28 6 0 1.249242 9.868022 0.661423 29 6 0 0.262430 10.663476 0.101313 30 6 0 -0.854617 10.967652 0.872853 31 6 0 -0.938852 10.468365 2.161507 32 1 0 4.072602 11.761382 5.942241 33 1 0 0.829893 12.506540 3.440781 34 1 0 1.008737 8.009122 5.298373 35 1 0 -2.196730 8.914567 4.111026 36 1 0 -2.751923 7.043172 8.929638 37 1 0 -1.053419 6.814259 10.477928 38 1 0 0.587613 5.791362 12.009055 39 1 0 3.170257 4.940166 8.680026 40 1 0 1.505430 5.945590 7.138535 41 1 0 1.961433 8.760580 2.358349 42 1 0 0.373063 11.032133 -0.911280 43 1 0 -1.659546 11.585390 0.492324 44 1 0 -0.930276 11.037352 4.891352 45 1 0 -0.179719 10.045059 6.163223 46 1 0 -0.401029 6.477163 3.649886 47 1 0 -2.177307 6.448391 3.604676 48 1 0 -1.274193 7.375589 2.392157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813181 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668263 4.225624 4.795681 0.000000 5 N 5.451254 3.860558 5.506088 2.818257 0.000000 6 N 5.965630 5.160906 6.105152 3.062176 1.347877 7 N 7.638842 5.297478 5.397060 4.412426 2.188721 8 N 2.556041 5.210823 7.472683 2.814170 4.367570 9 N 9.345573 12.642434 13.318195 9.082510 10.162527 10 C 7.242128 5.818450 5.997600 4.001684 2.080302 11 C 6.591780 3.992516 5.048111 3.739296 1.346685 12 C 4.074716 2.992954 5.795909 2.416924 1.447609 13 C 4.022871 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438744 3.838876 15 C 3.721923 3.834923 5.632899 2.919274 5.023956 16 C 1.735999 4.167893 7.189360 2.963319 4.262914 17 C 1.717763 6.240393 9.564617 5.028943 5.927996 18 C 2.540231 6.274858 8.846409 4.134956 5.338601 19 C 8.191043 11.527657 12.410920 8.052572 9.166243 20 C 3.985398 7.570124 9.576350 4.820779 6.047599 21 C 4.698849 8.635697 10.918528 6.137252 7.033902 22 C 6.073531 9.870024 11.737650 7.027419 7.944487 23 C 6.757352 10.156372 11.348653 6.831152 7.990464 24 C 6.293083 9.273986 10.065188 5.680240 7.137461 25 C 4.977056 7.951039 9.106332 4.542176 6.114368 26 C 5.237164 2.370959 3.619282 2.352255 2.969695 27 C 6.417422 3.622727 2.345928 2.645530 3.586039 28 C 7.574521 4.074474 1.341556 4.031444 4.587731 29 C 7.795270 3.615827 2.347506 4.941598 5.063322 30 C 6.859029 2.344670 3.606016 4.790957 4.645049 31 C 5.539310 1.354691 4.061545 3.675827 3.635075 32 H 8.040285 6.892401 6.634573 4.726613 3.121391 33 H 6.752757 3.380692 4.819857 4.219689 2.135455 34 H 4.197039 4.772954 5.746888 0.973076 3.156190 35 H 2.829446 2.244551 6.199526 3.356616 4.129590 36 H 2.454710 7.142772 10.642163 6.093048 6.854606 37 H 4.420111 8.620823 11.417242 6.629218 7.276893 38 H 6.774696 10.722907 12.777700 8.047470 8.791829 39 H 7.120377 9.736893 9.936256 5.870942 7.470610 40 H 4.915589 7.350752 8.112028 3.693116 5.618192 41 H 6.585800 4.512556 2.588095 2.256525 3.704495 42 H 8.827936 4.507056 2.584959 5.983988 6.025382 43 H 7.278140 2.555346 4.507364 5.757014 5.377802 44 H 4.105816 2.295231 6.118574 3.357970 2.080315 45 H 3.526826 3.832188 6.739247 2.715680 2.044149 46 H 4.207867 4.675080 5.556793 2.570020 5.122944 47 H 3.481015 4.404511 6.601883 3.911972 5.939083 48 H 4.616971 3.535663 4.887087 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447672 6.414612 0.000000 9 N 9.190225 11.290193 7.630518 0.000000 10 C 1.319282 1.359562 5.732031 9.979228 0.000000 11 C 2.202630 1.318566 5.645634 11.346000 2.086793 12 C 2.430018 3.601009 3.344912 10.006741 3.469656 13 C 3.282669 4.356647 2.974073 10.027453 4.252448 14 C 4.607000 5.853980 2.479453 10.053550 5.703582 15 C 5.700239 6.844384 3.167947 10.355514 6.711071 16 C 4.724338 6.413998 1.300721 8.886790 5.983582 17 C 6.065104 8.057231 2.307928 7.753767 7.382680 18 C 5.265426 7.373967 1.381142 6.861435 6.570154 19 C 8.260986 10.415300 6.489955 1.157538 9.133015 20 C 5.649307 7.878230 2.466404 5.387165 6.875803 21 C 6.560152 8.810364 3.730928 4.830873 7.750906 22 C 7.282480 9.536658 4.876414 3.507834 8.368224 23 C 7.200815 9.415381 5.083659 2.596174 8.190277 24 C 6.378877 8.546163 4.250991 3.510430 7.362628 25 C 5.547851 7.735233 2.869657 4.834082 6.661070 26 C 3.987756 4.264528 4.440458 11.389597 4.582994 27 C 4.332528 4.299985 5.227954 11.612543 4.652986 28 C 5.402587 4.840030 6.576726 12.943878 5.477680 29 C 6.096991 5.319724 7.230973 14.001164 6.166670 30 C 5.857414 5.287006 6.687478 13.824790 6.113176 31 C 4.870284 4.779170 5.350016 12.580569 5.370580 32 H 2.098774 2.151100 6.358175 9.699347 1.080449 33 H 3.230766 2.148938 6.126423 12.281229 3.148186 34 H 3.150514 4.899662 2.014178 8.194382 4.260280 35 H 5.106709 6.113584 3.321535 10.946374 6.145230 36 H 6.940889 8.957813 3.350043 7.703747 8.247754 37 H 6.925693 9.130281 4.066798 5.637160 8.143791 38 H 8.114098 10.352560 5.836260 3.484154 9.172022 39 H 6.637147 8.692260 4.894428 3.489060 7.496958 40 H 5.131471 7.207596 2.519779 5.651058 6.214366 41 H 4.121597 4.356219 4.998770 10.840695 4.443329 42 H 7.034667 6.027893 8.306539 15.012989 6.976958 43 H 6.654329 5.975687 7.432194 14.712758 6.891133 44 H 3.260156 3.978143 4.038437 10.910319 4.128314 45 H 2.507680 4.192817 2.725458 9.139234 3.744960 46 H 5.566475 6.846301 2.972442 9.619705 6.560272 47 H 6.612986 7.848080 3.467471 10.531965 7.687565 48 H 6.029058 6.828490 4.172804 11.314963 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333023 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823530 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956350 2.519632 1.506445 2.483365 17 C 7.213117 4.762205 4.813490 3.913986 4.678855 18 C 6.667166 4.353037 4.272873 3.670875 4.347059 19 C 10.385708 8.933529 8.947004 8.926928 9.259617 20 C 7.386344 5.330586 5.292680 4.938317 5.478905 21 C 8.372718 6.360333 6.527322 6.144205 6.769029 22 C 9.256064 7.441156 7.598470 7.344074 7.883132 23 C 9.257071 7.635345 7.636894 7.540429 7.922609 24 C 8.374792 6.804560 6.617287 6.602954 6.862146 25 C 7.393721 5.607267 5.359716 5.239837 5.551383 26 C 3.205036 2.505160 1.524030 2.531367 3.009602 27 C 3.569659 3.563509 2.535950 3.625588 3.681191 28 C 4.204101 4.693593 3.806596 4.771750 4.692900 29 C 4.523412 5.049162 4.346903 5.122644 5.146821 30 C 4.235860 4.365413 3.842878 4.415226 4.688501 31 C 3.582365 3.090258 2.554042 3.111854 3.648932 32 H 3.129744 4.454817 5.178720 6.607734 7.554660 33 H 1.081590 2.861299 3.526443 4.816830 5.837195 34 H 4.286247 2.623748 1.931511 2.535159 3.104353 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138262 5.720020 5.871746 4.950027 5.679506 37 H 8.608139 6.503346 6.806550 6.303175 7.046140 38 H 10.094334 8.299889 8.557981 8.275947 8.865300 39 H 8.629198 7.271613 6.968800 7.084548 7.205231 40 H 6.840886 5.127877 4.648348 4.614638 4.772302 41 H 3.862394 3.811516 2.736678 3.877046 3.824735 42 H 5.346662 6.093769 5.429759 6.175059 6.117196 43 H 4.899807 5.042317 4.687668 5.084943 5.405495 44 H 2.747936 1.091580 2.187542 2.818090 4.240466 45 H 3.314353 1.091654 2.179216 2.761389 4.184373 46 H 5.982365 4.193079 2.765704 2.163124 1.091755 47 H 6.787212 4.713365 3.502533 2.171118 1.092226 48 H 5.787522 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721930 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438636 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237161 5.763763 10.335506 6.785592 27 C 4.890112 7.258674 6.596397 10.621770 7.433172 28 C 6.140460 8.542987 7.946293 11.971170 8.814871 29 C 6.575291 8.973357 8.565769 12.989020 9.583416 30 C 5.852852 8.173776 7.947287 12.763691 9.096322 31 C 4.503860 6.807992 6.584598 11.500517 7.753974 32 H 6.773950 7.998799 7.095077 8.946434 7.191457 33 H 5.693389 7.603791 7.196352 11.290267 8.066548 34 H 2.520431 4.276873 3.260449 7.141406 3.854667 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184768 5.878038 4.636286 2.673148 3.405366 40 H 3.773058 4.023581 2.683425 4.600161 2.149240 41 H 4.929687 7.190509 6.351823 9.893569 7.003711 42 H 7.640946 10.040318 9.644300 14.015376 10.657399 43 H 6.484589 8.710027 8.627453 13.633681 9.850300 44 H 3.350854 5.077147 4.945565 9.820736 6.065276 45 H 2.564656 3.917619 3.498760 8.054227 4.423648 46 H 2.756094 4.794458 4.178834 8.560479 5.074231 47 H 2.696592 4.495735 4.397928 9.428042 5.583082 48 H 3.437422 5.712136 5.401734 10.235152 6.524635 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093791 9.061961 7.971368 6.754733 27 C 8.751025 9.672306 9.444916 8.241368 7.146402 28 C 10.132825 11.058622 10.814646 9.593383 8.518182 29 C 10.859758 11.884551 11.769895 10.607425 9.452317 30 C 10.304334 11.425941 11.472132 10.405699 9.165783 31 C 8.940048 10.082330 10.183056 9.164757 7.896094 32 H 7.982288 8.432866 8.146343 7.365774 6.854308 33 H 9.077834 10.047918 10.109727 9.213183 8.150525 34 H 5.174316 6.057492 5.889048 4.773843 3.597141 35 H 6.796321 8.068481 8.396099 7.547152 6.170820 36 H 2.925988 4.245394 5.259719 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149835 8.788601 7.530014 6.536118 42 H 11.939418 12.954797 12.814474 11.632910 10.497721 43 H 11.007515 12.181129 12.313531 11.296714 10.024921 44 H 7.008704 8.169685 8.492709 7.736810 6.502466 45 H 5.356004 6.449650 6.740570 6.029477 4.845851 46 H 6.431647 7.416997 7.286521 6.129584 4.898066 47 H 6.784139 7.936637 8.077175 7.109204 5.797259 48 H 7.829240 8.930216 8.921003 7.809508 6.527311 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554556 5.485334 6.280383 7.059692 7.113803 33 H 3.026867 3.487274 3.855186 3.856287 3.435114 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968255 5.018361 4.062289 36 H 7.287991 8.332389 9.610020 10.006610 9.160409 37 H 8.325716 9.172171 10.535250 11.145496 10.466502 38 H 10.066371 10.689633 12.075830 12.870026 12.364830 39 H 8.212253 8.300859 9.605834 10.714759 10.652800 40 H 5.947430 6.223845 7.576548 8.563059 8.369570 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975056 4.899993 4.950435 4.019816 45 H 3.456556 4.470872 5.687097 6.109394 5.412456 46 H 3.350327 3.701522 4.811677 5.527908 5.299260 47 H 4.010482 4.736435 5.665497 5.999400 5.443903 48 H 2.669619 3.181068 3.946566 4.291780 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409408 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436317 4.886849 4.869230 0.000000 35 H 2.792341 7.124762 4.744675 3.536191 0.000000 36 H 7.799152 8.818174 8.532605 5.316174 5.198979 37 H 9.084519 8.445270 9.245019 5.701577 6.801169 38 H 11.008118 9.197420 10.888877 7.080187 8.937888 39 H 9.483504 7.405315 9.496157 5.052349 8.091734 40 H 7.155474 6.468766 7.561467 2.809103 5.629087 41 H 3.371487 5.128950 4.060081 3.180576 4.515076 42 H 3.388359 7.822349 4.617684 6.935595 6.025901 43 H 2.133850 7.911390 3.967269 6.558013 4.529554 44 H 2.788525 5.163078 2.713091 3.618787 2.592110 45 H 4.095022 4.590951 3.806559 2.511063 3.091579 46 H 4.293509 7.293233 6.157295 2.655532 3.062373 47 H 4.447100 8.529564 6.765447 3.931332 2.517695 48 H 3.119442 7.773448 5.643886 3.749564 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877222 10.190180 7.484679 5.566173 42 H 11.068921 12.228630 13.944417 11.701688 9.589301 43 H 9.644340 11.083473 13.086465 11.598467 9.273431 44 H 5.964866 7.004250 8.971404 8.267049 6.075239 45 H 4.824999 5.460596 7.270247 6.604284 4.538348 46 H 5.807138 6.867416 8.445321 6.357574 4.010963 47 H 5.388800 6.974137 8.871869 7.525315 5.128696 48 H 6.710652 8.108239 9.922743 8.075996 5.683247 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947206 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530339 6.492397 6.135800 4.755698 4.369866 47 H 4.901910 6.921628 6.028562 4.926376 4.844847 48 H 3.519747 5.195812 4.634683 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923938248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000010 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1359 255. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000033 -0.000004261 -0.000002107 2 9 -0.000001171 -0.000001818 -0.000000537 3 9 0.000001942 0.000004340 0.000001545 4 8 0.000000753 0.000001286 0.000000406 5 7 -0.000002840 0.000001081 0.000001381 6 7 -0.000002985 0.000002019 0.000001974 7 7 -0.000004065 0.000003096 0.000002795 8 7 0.000000738 -0.000001389 -0.000000850 9 7 0.000001185 0.000001522 0.000000356 10 6 -0.000003717 0.000003252 0.000002753 11 6 -0.000003430 0.000001824 0.000001990 12 6 -0.000001944 -0.000000397 0.000000415 13 6 -0.000000056 -0.000000000 0.000000038 14 6 0.000000899 -0.000001551 -0.000001046 15 6 0.000002847 -0.000001150 -0.000001444 16 6 0.000000640 -0.000002196 -0.000001244 17 6 0.000000057 -0.000003843 -0.000001890 18 6 0.000000467 -0.000002244 -0.000001304 19 6 0.000001210 0.000000815 0.000000253 20 6 0.000000565 -0.000001434 -0.000000884 21 6 -0.000000167 -0.000002205 -0.000001117 22 6 -0.000000102 -0.000001420 -0.000000706 23 6 0.000000861 0.000000118 -0.000000279 24 6 0.000001628 0.000000911 -0.000000169 25 6 0.000001412 0.000000160 -0.000000391 26 6 0.000000208 0.000000647 0.000000273 27 6 0.000001088 0.000002224 0.000000753 28 6 0.000001184 0.000002823 0.000000980 29 6 0.000000583 0.000001862 0.000000747 30 6 -0.000000197 0.000000266 0.000000200 31 6 -0.000000431 -0.000000237 -0.000000067 32 1 -0.000004044 0.000004179 0.000003327 33 1 -0.000003470 0.000001303 0.000001718 34 1 0.000000673 0.000000837 0.000000210 35 1 0.000000312 -0.000002441 -0.000001316 36 1 -0.000000269 -0.000004836 -0.000002304 37 1 -0.000000874 -0.000003433 -0.000001412 38 1 -0.000000567 -0.000002086 -0.000000812 39 1 0.000002339 0.000002107 0.000000328 40 1 0.000002036 0.000000745 -0.000000251 41 1 0.000001512 0.000003021 0.000001030 42 1 0.000000733 0.000002351 0.000000944 43 1 -0.000000708 -0.000000529 -0.000000028 44 1 -0.000002629 -0.000001247 0.000000169 45 1 -0.000002170 -0.000000868 0.000000279 46 1 0.000003424 -0.000000200 -0.000001164 47 1 0.000003478 -0.000002248 -0.000002193 48 1 0.000003096 -0.000000755 -0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004836 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000036 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -4.55D-12 DEPred=-7.70D-12 R= 5.91D-01 Trust test= 5.91D-01 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.83487975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -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 0.000106 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.074166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963146 7.935232 6.652533 2 9 0 -2.032133 10.792557 2.892813 3 9 0 2.331546 9.568307 -0.072455 4 8 0 1.107690 8.410912 4.417666 5 7 0 1.139578 11.153887 5.063904 6 7 0 2.169560 10.877967 5.888391 7 7 0 2.735976 12.511867 4.433108 8 7 0 -0.479087 7.355684 6.488462 9 7 0 3.707040 4.240093 12.055708 10 6 0 3.099804 11.716770 5.474192 11 6 0 1.497549 12.123473 4.200584 12 6 0 -0.086635 10.387405 5.130816 13 6 0 -0.046797 9.169972 4.171862 14 6 0 -1.327753 8.298846 4.358229 15 6 0 -1.293934 7.069427 3.440530 16 6 0 -1.458087 7.853063 5.791290 17 6 0 -2.195113 7.250856 8.028201 18 6 0 -0.874509 7.014121 7.766949 19 6 0 2.935982 4.712589 11.333135 20 6 0 0.108780 6.431313 8.698235 21 6 0 -0.140764 6.387436 10.075642 22 6 0 0.780825 5.822356 10.942779 23 6 0 1.975715 5.298410 10.436265 24 6 0 2.241137 5.346074 9.063877 25 6 0 1.310391 5.910218 8.204072 26 6 0 0.049446 9.668486 2.734890 27 6 0 1.164461 9.370400 1.952915 28 6 0 1.249249 9.868018 0.661424 29 6 0 0.262432 10.663461 0.101306 30 6 0 -0.854620 10.967633 0.872840 31 6 0 -0.938856 10.468353 2.161497 32 1 0 4.072571 11.761426 5.942274 33 1 0 0.829898 12.506527 3.440750 34 1 0 1.008737 8.009136 5.298382 35 1 0 -2.196728 8.914559 4.111022 36 1 0 -2.751906 7.043228 8.929660 37 1 0 -1.053396 6.814283 10.477937 38 1 0 0.587630 5.791362 12.009054 39 1 0 3.170235 4.940113 8.680009 40 1 0 1.505413 5.945562 7.138527 41 1 0 1.961442 8.760593 2.358359 42 1 0 0.373066 11.032114 -0.911288 43 1 0 -1.659553 11.585362 0.492305 44 1 0 -0.930290 11.037360 4.891335 45 1 0 -0.179738 10.045079 6.163218 46 1 0 -0.401009 6.477164 3.649904 47 1 0 -2.177287 6.448381 3.604687 48 1 0 -1.274173 7.375576 2.392165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813168 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668255 4.225624 4.795682 0.000000 5 N 5.451222 3.860564 5.506091 2.818254 0.000000 6 N 5.965590 5.160912 6.105173 3.062183 1.347877 7 N 7.638810 5.297490 5.397056 4.412413 2.188721 8 N 2.556041 5.210829 7.472682 2.814171 4.367584 9 N 9.345574 12.642451 13.318190 9.082513 10.162565 10 C 7.242090 5.818459 5.997617 4.001683 2.080302 11 C 6.591753 3.992526 5.048098 3.739282 1.346685 12 C 4.074688 2.992954 5.795908 2.416924 1.447609 13 C 4.022860 2.865364 4.881538 1.403364 2.477730 14 C 2.840872 2.976943 5.884977 2.438744 3.838876 15 C 3.721941 3.834922 5.632900 2.919275 5.023956 16 C 1.735999 4.167892 7.189359 2.963318 4.262910 17 C 1.717763 6.240386 9.564614 5.028936 5.927974 18 C 2.540230 6.274860 8.846406 4.134953 5.338601 19 C 8.191043 11.527672 12.410916 8.052575 9.166278 20 C 3.985398 7.570131 9.576347 4.820779 6.047612 21 C 4.698850 8.635705 10.918522 6.137246 7.033907 22 C 6.073531 9.870035 11.737643 7.027416 7.944501 23 C 6.757352 10.156386 11.348649 6.831154 7.990494 24 C 6.293082 9.273998 10.065187 5.680248 7.137500 25 C 4.977055 7.951049 9.106331 4.542183 6.114401 26 C 5.237155 2.370959 3.619282 2.352256 2.969699 27 C 6.417417 3.622727 2.345928 2.645531 3.586042 28 C 7.574517 4.074474 1.341556 4.031445 4.587735 29 C 7.795265 3.615827 2.347506 4.941599 5.063328 30 C 6.859022 2.344670 3.606016 4.790957 4.645055 31 C 5.539301 1.354691 4.061545 3.675828 3.635081 32 H 8.040245 6.892411 6.634599 4.726616 3.121391 33 H 6.752738 3.380703 4.819823 4.219668 2.135455 34 H 4.197028 4.772954 5.746888 0.973076 3.156194 35 H 2.829444 2.244549 6.199526 3.356616 4.129591 36 H 2.454710 7.142763 10.642160 6.093039 6.854578 37 H 4.420112 8.620829 11.417235 6.629208 7.276885 38 H 6.774697 10.722918 12.777692 8.047464 8.791839 39 H 7.120376 9.736908 9.936257 5.870954 7.470660 40 H 4.915588 7.350761 8.112030 3.693132 5.618233 41 H 6.585796 4.512556 2.588095 2.256527 3.704496 42 H 8.827932 4.507057 2.584959 5.983989 6.025388 43 H 7.278132 2.555346 4.507364 5.757015 5.377809 44 H 4.105791 2.295229 6.118570 3.357969 2.080316 45 H 3.526789 3.832185 6.739249 2.715681 2.044148 46 H 4.207884 4.675080 5.556795 2.570021 5.122943 47 H 3.481044 4.404509 6.601884 3.911973 5.939082 48 H 4.616987 3.535662 4.887088 3.293606 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447683 6.414618 0.000000 9 N 9.190267 11.290228 7.630518 0.000000 10 C 1.319282 1.359561 5.732039 9.979268 0.000000 11 C 2.202630 1.318567 5.645643 11.346035 2.086793 12 C 2.430018 3.601009 3.344929 10.006775 3.469656 13 C 3.282675 4.356643 2.974079 10.027464 4.252451 14 C 4.607002 5.853977 2.479452 10.053547 5.703582 15 C 5.700244 6.844380 3.167934 10.355490 6.711073 16 C 4.724330 6.413991 1.300721 8.886790 5.983574 17 C 6.065071 8.057206 2.307928 7.753768 7.382648 18 C 5.265419 7.373961 1.381142 6.861435 6.570145 19 C 8.261024 10.415331 6.489955 1.157538 9.133050 20 C 5.649316 7.878236 2.466404 5.387166 6.875808 21 C 6.560147 8.810362 3.730929 4.830874 7.750898 22 C 7.282487 9.536666 4.876414 3.507835 8.368227 23 C 7.200846 9.415405 5.083658 2.596174 8.190304 24 C 6.378924 8.546197 4.250990 3.510431 7.362670 25 C 5.547890 7.735259 2.869655 4.834082 6.661103 26 C 3.987769 4.264529 4.440461 11.389605 4.583005 27 C 4.332546 4.299981 5.227954 11.612544 4.652999 28 C 5.402606 4.840030 6.576726 12.943878 5.477698 29 C 6.097008 5.319731 7.230975 14.001169 6.166689 30 C 5.857428 5.287017 6.687481 13.824800 6.113192 31 C 4.870295 4.779179 5.350020 12.580580 5.370593 32 H 2.098775 2.151100 6.358181 9.699389 1.080449 33 H 3.230766 2.148938 6.126432 12.281262 3.148186 34 H 3.150526 4.899658 2.014177 8.194387 4.260284 35 H 5.106710 6.113586 3.321536 10.946377 6.145232 36 H 6.940848 8.957781 3.350043 7.703749 8.247713 37 H 6.925670 9.130266 4.066799 5.637160 8.143765 38 H 8.114097 10.352562 5.836260 3.484155 9.172017 39 H 6.637212 8.692307 4.894426 3.489060 7.497019 40 H 5.131525 7.207631 2.519776 5.651058 6.214413 41 H 4.121615 4.356208 4.998769 10.840692 4.443340 42 H 7.034685 6.027901 8.306540 15.012992 6.976978 43 H 6.654341 5.975702 7.432198 14.712770 6.891150 44 H 3.260153 3.978146 4.038458 10.910359 4.128315 45 H 2.507675 4.192817 2.725479 9.139275 3.744957 46 H 5.566481 6.846293 2.972424 9.619673 6.560273 47 H 6.612988 7.848076 3.467455 10.531933 7.687565 48 H 6.029066 6.828486 4.172793 11.314937 6.890321 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333016 1.550266 0.000000 14 C 4.757621 2.549381 1.560270 0.000000 15 C 5.823524 3.914539 2.549997 1.534530 0.000000 16 C 5.431624 2.956348 2.519631 1.506444 2.483365 17 C 7.213099 4.762190 4.813483 3.913986 4.678863 18 C 6.667165 4.353043 4.272873 3.670874 4.347053 19 C 10.385739 8.933561 8.947014 8.926925 9.259594 20 C 7.386354 5.330603 5.292684 4.938315 5.478892 21 C 8.372723 6.360344 6.527323 6.144204 6.769019 22 C 9.256077 7.441174 7.598474 7.344073 7.883118 23 C 9.257096 7.635374 7.636903 7.540427 7.922588 24 C 8.374824 6.804594 6.617299 6.602951 6.862120 25 C 7.393746 5.607298 5.359727 5.239834 5.551360 26 C 3.205031 2.505160 1.524030 2.531367 3.009602 27 C 3.569647 3.563509 2.535950 3.625588 3.681192 28 C 4.204091 4.693593 3.806596 4.771751 4.692901 29 C 4.523410 5.049162 4.346903 5.122645 5.146822 30 C 4.235865 4.365413 3.842878 4.415225 4.688501 31 C 3.582369 3.090257 2.554042 3.111854 3.648932 32 H 3.129744 4.454817 5.178724 6.607735 7.554664 33 H 1.081590 2.861300 3.526432 4.816826 5.837184 34 H 4.286242 2.623754 1.931512 2.535154 3.104345 35 H 4.894164 2.767986 2.165905 1.093312 2.160812 36 H 8.138238 5.720000 5.871737 4.950027 5.679517 37 H 8.608134 6.503347 6.806548 6.303176 7.046137 38 H 10.094344 8.299904 8.557983 8.275947 8.865288 39 H 8.629240 7.271654 6.968815 7.084544 7.205200 40 H 6.840918 5.127913 4.648363 4.614633 4.772274 41 H 3.862377 3.811517 2.736678 3.877047 3.824736 42 H 5.346660 6.093768 5.429759 6.175059 6.117197 43 H 4.899815 5.042317 4.687668 5.084943 5.405495 44 H 2.747941 1.091580 2.187543 2.818092 4.240467 45 H 3.314354 1.091654 2.179216 2.761386 4.184371 46 H 5.982355 4.193080 2.765704 2.163124 1.091755 47 H 6.787207 4.713365 3.502532 2.171118 1.092226 48 H 5.787516 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154592 3.757233 2.486658 3.723963 1.399860 26 C 3.861347 6.237156 5.763762 10.335513 6.785594 27 C 4.890112 7.258670 6.596395 10.621771 7.433171 28 C 6.140459 8.542983 7.946292 11.971171 8.814870 29 C 6.575291 8.973353 8.565769 12.989024 9.583417 30 C 5.852852 8.173772 7.947288 12.763699 9.096326 31 C 4.503859 6.807987 6.584599 11.500528 7.753978 32 H 6.773941 7.998762 7.095065 8.946470 7.191458 33 H 5.693387 7.603781 7.196355 11.290297 8.066560 34 H 2.520425 4.276863 3.260444 7.141411 3.854666 35 H 2.120299 4.255843 4.327323 9.806130 5.703017 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817416 2.737758 2.724223 4.589512 2.159782 38 H 6.862664 5.071585 4.650640 2.671213 3.405930 39 H 6.184766 5.878038 4.636285 2.673148 3.405366 40 H 3.773055 4.023581 2.683424 4.600162 2.149239 41 H 4.929687 7.190505 6.351820 9.893567 7.003708 42 H 7.640946 10.040315 9.644299 14.015379 10.657399 43 H 6.484589 8.710023 8.627455 13.633692 9.850305 44 H 3.350857 5.077137 4.945576 9.820774 6.065297 45 H 2.564652 3.917599 3.498766 8.054267 4.423670 46 H 2.756093 4.794465 4.178826 8.560448 5.074212 47 H 2.696593 4.495749 4.397922 9.428012 5.583066 48 H 3.437422 5.712143 5.401729 10.235128 6.524623 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093793 9.061967 7.971376 6.754740 27 C 8.751021 9.672303 9.444917 8.241371 7.146406 28 C 10.132822 11.058619 10.814646 9.593384 8.518184 29 C 10.859758 11.884552 11.769898 10.607429 9.452320 30 C 10.304337 11.425946 11.472139 10.405706 9.165789 31 C 8.940052 10.082336 10.183065 9.164766 7.896101 32 H 7.982274 8.432864 8.146369 7.365820 6.854342 33 H 9.077844 10.047935 10.109752 9.213210 8.150547 34 H 5.174309 6.057489 5.889051 4.773852 3.597150 35 H 6.796325 8.068485 8.396101 7.547152 6.170819 36 H 2.925988 4.245394 5.259720 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343117 9.149829 8.788599 7.530015 6.536120 42 H 11.939418 12.954797 12.814476 11.632913 10.497723 43 H 11.007520 12.181137 12.313540 11.296722 10.024928 44 H 7.008722 8.169710 8.492742 7.736847 6.502497 45 H 5.356018 6.449673 6.740606 6.029520 4.845890 46 H 6.431632 7.416976 7.286492 6.129551 4.898036 47 H 6.784129 7.936620 8.077148 7.109170 5.797228 48 H 7.829231 8.930202 8.920983 7.809483 6.527289 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554570 5.485353 6.280407 7.059716 7.113823 33 H 3.026851 3.487246 3.855157 3.856267 3.435107 34 H 3.200808 3.615167 5.001466 5.883198 5.640056 35 H 2.739971 4.020299 4.968256 5.018361 4.062289 36 H 7.287985 8.332384 9.610015 10.006606 9.160403 37 H 8.325714 9.172165 10.535245 11.145495 10.466504 38 H 10.066372 10.689629 12.075826 12.870026 12.364835 39 H 8.212263 8.300865 9.605838 10.714764 10.652809 40 H 5.947438 6.223852 7.576552 8.563064 8.369575 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975054 4.899989 4.950431 4.019812 45 H 3.456556 4.470874 5.687098 6.109393 5.412455 46 H 3.350328 3.701524 4.811679 5.527910 5.299260 47 H 4.010481 4.736435 5.665497 5.999401 5.443902 48 H 2.669618 3.181068 3.946567 4.291780 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409424 0.000000 33 H 2.986492 4.162658 0.000000 34 H 4.436318 4.886856 4.869221 0.000000 35 H 2.792341 7.124763 4.744678 3.536188 0.000000 36 H 7.799145 8.818127 8.532590 5.316164 5.198978 37 H 9.084521 8.445236 9.245023 5.701566 6.801174 38 H 11.008124 9.197407 10.888892 7.080182 8.937893 39 H 9.483515 7.405384 9.496190 5.052363 8.091733 40 H 7.155482 6.468817 7.561491 2.809121 5.629084 41 H 3.371488 5.128968 4.060048 3.180577 4.515076 42 H 3.388359 7.822375 4.617665 6.935595 6.025901 43 H 2.133850 7.911410 3.967271 6.558013 4.529554 44 H 2.788522 5.163077 2.713100 3.618793 2.592111 45 H 4.095020 4.590947 3.806564 2.511072 3.091575 46 H 4.293509 7.293237 6.157280 2.655522 3.062374 47 H 4.447098 8.529565 6.765440 3.931324 2.517695 48 H 3.119441 7.773456 5.643873 3.749556 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747399 4.295793 4.958643 2.481677 0.000000 41 H 8.267224 8.877213 10.190172 7.484684 5.566180 42 H 11.068917 12.228628 13.944417 11.701692 9.589304 43 H 9.644334 11.083477 13.086473 11.598477 9.273436 44 H 5.964851 7.004260 8.971427 8.267090 6.075273 45 H 4.824972 5.460597 7.270266 6.604334 4.538392 46 H 5.807148 6.867408 8.445302 6.357536 4.010927 47 H 5.388819 6.974137 8.871856 7.525274 5.128658 48 H 6.710662 8.108236 9.922731 8.075965 5.683220 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947201 4.492615 0.000000 45 H 4.550990 7.164389 6.059833 1.779224 0.000000 46 H 3.530341 6.492398 6.135801 4.755700 4.369865 47 H 4.901911 6.921629 6.028561 4.926378 4.844845 48 H 3.519747 5.195813 4.634682 4.446658 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922329103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000029 0.000011 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2631 429. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 4.35D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 -0.000004272 -0.000002115 2 9 -0.000001208 -0.000001802 -0.000000573 3 9 0.000001946 0.000004322 0.000001534 4 8 0.000000700 0.000001337 0.000000330 5 7 -0.000002743 0.000000930 0.000001436 6 7 -0.000003078 0.000002010 0.000001994 7 7 -0.000004153 0.000003444 0.000003027 8 7 0.000000836 -0.000001228 -0.000000829 9 7 0.000001266 0.000001526 0.000000453 10 6 -0.000003655 0.000002996 0.000002475 11 6 -0.000003388 0.000001823 0.000001866 12 6 -0.000002033 -0.000000256 0.000000495 13 6 0.000000056 -0.000000096 0.000000078 14 6 0.000000824 -0.000001466 -0.000001046 15 6 0.000002794 -0.000001196 -0.000001491 16 6 0.000000605 -0.000002202 -0.000001313 17 6 -0.000000015 -0.000003922 -0.000001949 18 6 0.000000425 -0.000002230 -0.000001257 19 6 0.000000906 0.000000940 -0.000000065 20 6 0.000000545 -0.000001437 -0.000000887 21 6 -0.000000186 -0.000002221 -0.000000960 22 6 0.000000005 -0.000001484 -0.000000675 23 6 0.000000954 0.000000094 -0.000000172 24 6 0.000001665 0.000000896 -0.000000063 25 6 0.000001543 0.000000096 -0.000000426 26 6 0.000000280 0.000000683 0.000000258 27 6 0.000000976 0.000002246 0.000000821 28 6 0.000001255 0.000002810 0.000000966 29 6 0.000000522 0.000001850 0.000000772 30 6 -0.000000207 0.000000306 0.000000193 31 6 -0.000000314 -0.000000271 -0.000000065 32 1 -0.000004060 0.000004154 0.000003311 33 1 -0.000003481 0.000001298 0.000001749 34 1 0.000000704 0.000000828 0.000000179 35 1 0.000000334 -0.000002489 -0.000001277 36 1 -0.000000258 -0.000004859 -0.000002311 37 1 -0.000000880 -0.000003443 -0.000001421 38 1 -0.000000587 -0.000002081 -0.000000857 39 1 0.000002327 0.000002142 0.000000317 40 1 0.000002042 0.000000756 -0.000000254 41 1 0.000001503 0.000002986 0.000001035 42 1 0.000000744 0.000002362 0.000000926 43 1 -0.000000709 -0.000000505 -0.000000024 44 1 -0.000002564 -0.000001310 0.000000245 45 1 -0.000002200 -0.000000853 0.000000245 46 1 0.000003452 -0.000000215 -0.000001149 47 1 0.000003507 -0.000002231 -0.000002198 48 1 0.000003080 -0.000000763 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004859 RMS 0.000001838 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 0.000000056 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 3.05D-11 DEPred=-1.07D-11 R=-2.84D+00 Trust test=-2.84D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.30293475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 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-0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000034 0.000004 NO Predicted change in Energy=-2.403019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963166 7.935171 6.652509 2 9 0 -2.032121 10.792579 2.892833 3 9 0 2.331533 9.568308 -0.072462 4 8 0 1.107683 8.410883 4.417649 5 7 0 1.139600 11.153860 5.063906 6 7 0 2.169601 10.877913 5.888359 7 7 0 2.735983 12.511859 4.433113 8 7 0 -0.479090 7.355689 6.488461 9 7 0 3.707053 4.240168 12.055736 10 6 0 3.099837 11.716726 5.474161 11 6 0 1.497550 12.123473 4.200607 12 6 0 -0.086616 10.387383 5.130827 13 6 0 -0.046796 9.169959 4.171861 14 6 0 -1.327761 8.298845 4.358225 15 6 0 -1.293958 7.069434 3.440515 16 6 0 -1.458095 7.853049 5.791283 17 6 0 -2.195131 7.250800 8.028178 18 6 0 -0.874519 7.014103 7.766940 19 6 0 2.935991 4.712647 11.333156 20 6 0 0.108775 6.431314 8.698233 21 6 0 -0.140779 6.387432 10.075639 22 6 0 0.780814 5.822371 10.942783 23 6 0 1.975719 5.298449 10.436278 24 6 0 2.241151 5.346117 9.063892 25 6 0 1.310401 5.910242 8.204079 26 6 0 0.049445 9.668487 2.734893 27 6 0 1.164454 9.370396 1.952911 28 6 0 1.249243 9.868025 0.661424 29 6 0 0.262432 10.663483 0.101316 30 6 0 -0.854614 10.967661 0.872858 31 6 0 -0.938850 10.468370 2.161511 32 1 0 4.072616 11.761365 5.942219 33 1 0 0.829881 12.506552 3.440802 34 1 0 1.008737 8.009113 5.298368 35 1 0 -2.196731 8.914569 4.111027 36 1 0 -2.751930 7.043149 8.929629 37 1 0 -1.053423 6.814262 10.477926 38 1 0 0.587612 5.791374 12.009057 39 1 0 3.170260 4.940175 8.680031 40 1 0 1.505431 5.945590 7.138536 41 1 0 1.961430 8.760576 2.358346 42 1 0 0.373066 11.032144 -0.911275 43 1 0 -1.659541 11.585402 0.492332 44 1 0 -0.930271 11.037346 4.891362 45 1 0 -0.179710 10.045048 6.163226 46 1 0 -0.401037 6.477161 3.649878 47 1 0 -2.177316 6.448394 3.604671 48 1 0 -1.274201 7.375592 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813189 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668267 4.225625 4.795679 0.000000 5 N 5.451267 3.860556 5.506084 2.818260 0.000000 6 N 5.965648 5.160904 6.105135 3.062171 1.347877 7 N 7.638854 5.297471 5.397062 4.412437 2.188721 8 N 2.556041 5.210821 7.472683 2.814169 4.367564 9 N 9.345573 12.642429 13.318195 9.082509 10.162511 10 C 7.242145 5.818444 5.997584 4.001686 2.080302 11 C 6.591789 3.992509 5.048120 3.739308 1.346685 12 C 4.074727 2.992957 5.795908 2.416925 1.447609 13 C 4.022876 2.865366 4.881537 1.403364 2.477730 14 C 2.840871 2.976946 5.884977 2.438744 3.838876 15 C 3.721916 3.834925 5.632900 2.919273 5.023956 16 C 1.735999 4.167896 7.189360 2.963320 4.262916 17 C 1.717763 6.240396 9.564618 5.028946 5.928003 18 C 2.540231 6.274858 8.846409 4.134957 5.338600 19 C 8.191042 11.527652 12.410920 8.052571 9.166228 20 C 3.985398 7.570122 9.576350 4.820780 6.047593 21 C 4.698849 8.635693 10.918527 6.137252 7.033894 22 C 6.073531 9.870019 11.737649 7.027419 7.944476 23 C 6.757352 10.156368 11.348653 6.831151 7.990452 24 C 6.293083 9.273984 10.065189 5.680239 7.137449 25 C 4.977056 7.951038 9.106333 4.542175 6.114359 26 C 5.237168 2.370959 3.619282 2.352255 2.969692 27 C 6.417424 3.622727 2.345928 2.645528 3.586036 28 C 7.574523 4.074474 1.341556 4.031442 4.587727 29 C 7.795274 3.615827 2.347506 4.941597 5.063318 30 C 6.859034 2.344670 3.606016 4.790956 4.645045 31 C 5.539316 1.354691 4.061545 3.675827 3.635072 32 H 8.040305 6.892395 6.634551 4.726613 3.121391 33 H 6.752761 3.380684 4.819882 4.219704 2.135455 34 H 4.197044 4.772956 5.746886 0.973076 3.156190 35 H 2.829447 2.244553 6.199526 3.356615 4.129589 36 H 2.454710 7.142777 10.642164 6.093051 6.854616 37 H 4.420110 8.620817 11.417240 6.629218 7.276886 38 H 6.774696 10.722901 12.777699 8.047470 8.791819 39 H 7.120377 9.736892 9.936258 5.870940 7.470597 40 H 4.915589 7.350753 8.112030 3.693115 5.618185 41 H 6.585801 4.512557 2.588095 2.256523 3.704493 42 H 8.827939 4.507056 2.584959 5.983987 6.025378 43 H 7.278146 2.555345 4.507364 5.757014 5.377798 44 H 4.105824 2.295235 6.118577 3.357970 2.080315 45 H 3.526841 3.832193 6.739246 2.715679 2.044150 46 H 4.207860 4.675082 5.556793 2.570017 5.122943 47 H 3.481003 4.404514 6.601885 3.911971 5.939083 48 H 4.616965 3.535665 4.887089 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447668 6.414611 0.000000 9 N 9.190210 11.290183 7.630519 0.000000 10 C 1.319282 1.359562 5.732030 9.979216 0.000000 11 C 2.202630 1.318566 5.645630 11.345988 2.086793 12 C 2.430019 3.601009 3.344903 10.006725 3.469656 13 C 3.282665 4.356651 2.974069 10.027448 4.252447 14 C 4.606999 5.853982 2.479454 10.053551 5.703582 15 C 5.700236 6.844389 3.167952 10.355524 6.711071 16 C 4.724342 6.414002 1.300721 8.886790 5.983586 17 C 6.065119 8.057240 2.307928 7.753767 7.382695 18 C 5.265430 7.373970 1.381142 6.861435 6.570159 19 C 8.260973 10.415292 6.489955 1.157538 9.133005 20 C 5.649305 7.878230 2.466404 5.387165 6.875804 21 C 6.560151 8.810360 3.730928 4.830873 7.750907 22 C 7.282475 9.536653 4.876414 3.507834 8.368221 23 C 7.200804 9.415374 5.083659 2.596174 8.190270 24 C 6.378863 8.546159 4.250992 3.510431 7.362619 25 C 5.547841 7.735232 2.869659 4.834082 6.661065 26 C 3.987746 4.264528 4.440457 11.389594 4.582986 27 C 4.332514 4.299988 5.227953 11.612541 4.652975 28 C 5.402572 4.840030 6.576725 12.943877 5.477666 29 C 6.096977 5.319719 7.230973 14.001162 6.166656 30 C 5.857404 5.286998 6.687477 13.824786 6.113163 31 C 4.870276 4.779165 5.350015 12.580564 5.370571 32 H 2.098774 2.151100 6.358175 9.699336 1.080449 33 H 3.230766 2.148938 6.126420 12.281218 3.148186 34 H 3.150509 4.899670 2.014178 8.194380 4.260281 35 H 5.106710 6.113583 3.321534 10.946373 6.145230 36 H 6.940908 8.957825 3.350043 7.703746 8.247773 37 H 6.925696 9.130277 4.066797 5.637160 8.143794 38 H 8.114094 10.352553 5.836259 3.484154 9.172019 39 H 6.637129 8.692256 4.894430 3.489060 7.496946 40 H 5.131459 7.207597 2.519782 5.651058 6.214361 41 H 4.121582 4.356227 4.998769 10.840694 4.443320 42 H 7.034653 6.027886 8.306538 15.012987 6.976942 43 H 6.654320 5.975676 7.432193 14.712753 6.891121 44 H 3.260157 3.978139 4.038426 10.910300 4.128314 45 H 2.507684 4.192817 2.725446 9.139214 3.744963 46 H 5.566470 6.846307 2.972449 9.619718 6.560271 47 H 6.612984 7.848084 3.467477 10.531978 7.687565 48 H 6.029053 6.828494 4.172809 11.314973 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333028 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823536 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956350 2.519632 1.506445 2.483365 17 C 7.213123 4.762209 4.813492 3.913986 4.678853 18 C 6.667165 4.353033 4.272871 3.670875 4.347061 19 C 10.385697 8.933513 8.946999 8.926929 9.259627 20 C 7.386339 5.330577 5.292677 4.938318 5.478910 21 C 8.372710 6.360322 6.527318 6.144204 6.769033 22 C 9.256054 7.441143 7.598466 7.344074 7.883139 23 C 9.257061 7.635332 7.636890 7.540430 7.922618 24 C 8.374785 6.804547 6.617283 6.602956 6.862156 25 C 7.393717 5.607257 5.359713 5.239839 5.551392 26 C 3.205040 2.505160 1.524030 2.531368 3.009603 27 C 3.569667 3.563508 2.535949 3.625588 3.681193 28 C 4.204108 4.693593 3.806596 4.771751 4.692902 29 C 4.523414 5.049163 4.346903 5.122646 5.146823 30 C 4.235858 4.365415 3.842879 4.415227 4.688503 31 C 3.582363 3.090259 2.554043 3.111855 3.648934 32 H 3.129744 4.454817 5.178717 6.607734 7.554658 33 H 1.081590 2.861298 3.526452 4.816833 5.837203 34 H 4.286254 2.623745 1.931511 2.535160 3.104355 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138269 5.720025 5.871748 4.950027 5.679502 37 H 8.608130 6.503335 6.806546 6.303173 7.046142 38 H 10.094323 8.299875 8.557976 8.275947 8.865306 39 H 8.629192 7.271600 6.968796 7.084551 7.205242 40 H 6.840886 5.127868 4.648347 4.614641 4.772312 41 H 3.862407 3.811515 2.736677 3.877046 3.824735 42 H 5.346663 6.093769 5.429759 6.175060 6.117198 43 H 4.899801 5.042319 4.687669 5.084945 5.405497 44 H 2.747931 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982372 4.193078 2.765703 2.163124 1.091755 47 H 6.787216 4.713365 3.502532 2.171118 1.092226 48 H 5.787528 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237163 5.763762 10.335503 6.785590 27 C 4.890113 7.258676 6.596397 10.621768 7.433171 28 C 6.140460 8.542988 7.946293 11.971169 8.814871 29 C 6.575292 8.973359 8.565770 12.989018 9.583415 30 C 5.852854 8.173778 7.947287 12.763687 9.096321 31 C 4.503861 6.807995 6.584598 11.500513 7.753972 32 H 6.773956 7.998817 7.095085 8.946426 7.191460 33 H 5.693389 7.603792 7.196349 11.290257 8.066542 34 H 2.520433 4.276877 3.260451 7.141404 3.854668 35 H 2.120298 4.255844 4.327321 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184770 5.878037 4.636286 2.673148 3.405366 40 H 3.773060 4.023580 2.683425 4.600161 2.149240 41 H 4.929687 7.190509 6.351823 9.893569 7.003710 42 H 7.640947 10.040320 9.644300 14.015374 10.657398 43 H 6.484591 8.710030 8.627453 13.633677 9.850299 44 H 3.350851 5.077147 4.945557 9.820718 6.065263 45 H 2.564658 3.917626 3.498754 8.054208 4.423636 46 H 2.756094 4.794455 4.178838 8.560492 5.074239 47 H 2.696592 4.495730 4.397930 9.428054 5.583089 48 H 3.437422 5.712134 5.401736 10.235161 6.524641 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093788 9.061959 7.971366 6.754733 27 C 8.751023 9.672304 9.444915 8.241368 7.146403 28 C 10.132824 11.058620 10.814645 9.593383 8.518182 29 C 10.859756 11.884549 11.769893 10.607425 9.452317 30 C 10.304330 11.425937 11.472129 10.405698 9.165783 31 C 8.940044 10.082326 10.183053 9.164755 7.896093 32 H 7.982293 8.432867 8.146338 7.365766 6.854304 33 H 9.077822 10.047906 10.109717 9.213178 8.150522 34 H 5.174316 6.057492 5.889047 4.773841 3.597140 35 H 6.796319 8.068479 8.396098 7.547153 6.170821 36 H 2.925989 4.245394 5.259718 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149834 8.788601 7.530014 6.536118 42 H 11.939416 12.954794 12.814473 11.632910 10.497721 43 H 11.007511 12.181125 12.313528 11.296712 10.024921 44 H 7.008689 8.169668 8.492692 7.736795 6.502453 45 H 5.355991 6.449634 6.740553 6.029459 4.845836 46 H 6.431654 7.417006 7.286532 6.129597 4.898077 47 H 6.784145 7.936645 8.077186 7.109216 5.797269 48 H 7.829244 8.930222 8.921012 7.809518 6.527320 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554546 5.485319 6.280364 7.059673 7.113788 33 H 3.026879 3.487296 3.855208 3.856302 3.435119 34 H 3.200808 3.615166 5.001464 5.883196 5.640055 35 H 2.739972 4.020299 4.968256 5.018363 4.062291 36 H 7.287994 8.332391 9.610022 10.006613 9.160413 37 H 8.325712 9.172168 10.535247 11.145492 10.466498 38 H 10.066367 10.689631 12.075827 12.870022 12.364825 39 H 8.212252 8.300859 9.605835 10.714759 10.652800 40 H 5.947430 6.223847 7.576550 8.563061 8.369571 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950439 4.019820 45 H 3.456556 4.470871 5.687097 6.109395 5.412458 46 H 3.350327 3.701522 4.811677 5.527909 5.299261 47 H 4.010483 4.736436 5.665499 5.999403 5.443906 48 H 2.669621 3.181071 3.946569 4.291783 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409398 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436318 4.886849 4.869240 0.000000 35 H 2.792343 7.124761 4.744673 3.536192 0.000000 36 H 7.799155 8.818197 8.532606 5.316179 5.198979 37 H 9.084514 8.445279 9.245004 5.701578 6.801165 38 H 11.008113 9.197422 10.888861 7.080187 8.937885 39 H 9.483503 7.405302 9.496155 5.052346 8.091736 40 H 7.155475 6.468759 7.561470 2.809101 5.629089 41 H 3.371487 5.128936 4.060105 3.180574 4.515075 42 H 3.388359 7.822328 4.617698 6.935594 6.025902 43 H 2.133850 7.911375 3.967268 6.558013 4.529556 44 H 2.788529 5.163078 2.713084 3.618784 2.592108 45 H 4.095024 4.590955 3.806556 2.511059 3.091582 46 H 4.293510 7.293230 6.157307 2.655533 3.062373 47 H 4.447102 8.529562 6.765453 3.931334 2.517696 48 H 3.119444 7.773444 5.643897 3.749566 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309662 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747396 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877221 10.190179 7.484680 5.566174 42 H 11.068924 12.228626 13.944414 11.701689 9.589303 43 H 9.644344 11.083467 13.086459 11.598467 9.273433 44 H 5.964868 7.004235 8.971386 8.267034 6.075229 45 H 4.825007 5.460585 7.270231 6.604266 4.538335 46 H 5.807134 6.867421 8.445330 6.357588 4.010975 47 H 5.388794 6.974140 8.871877 7.525329 5.128707 48 H 6.710648 8.108240 9.922749 8.076008 5.683258 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467861 5.947210 4.492623 0.000000 45 H 4.550985 7.164390 6.059838 1.779223 0.000000 46 H 3.530338 6.492397 6.135801 4.755697 4.369865 47 H 4.901910 6.921631 6.028565 4.926375 4.844848 48 H 3.519749 5.195815 4.634685 4.446658 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923965987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000048 -0.000015 0.000013 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2822 1529. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000262 -0.000004278 -0.000002137 2 9 -0.000001095 -0.000001851 -0.000000485 3 9 0.000002043 0.000004335 0.000001445 4 8 0.000000681 0.000001209 0.000000576 5 7 -0.000002974 0.000001230 0.000001443 6 7 -0.000002906 0.000002038 0.000001759 7 7 -0.000003738 0.000002882 0.000002523 8 7 0.000000589 -0.000001333 -0.000001288 9 7 0.000001119 0.000001498 0.000000285 10 6 -0.000003816 0.000003441 0.000003159 11 6 -0.000003657 0.000001735 0.000002099 12 6 -0.000002052 -0.000000543 0.000000376 13 6 -0.000000048 0.000000321 -0.000000240 14 6 0.000000923 -0.000001610 -0.000000917 15 6 0.000002962 -0.000001158 -0.000001492 16 6 0.000000548 -0.000002164 -0.000001286 17 6 -0.000000059 -0.000003768 -0.000001854 18 6 0.000000404 -0.000002337 -0.000000976 19 6 0.000001166 0.000000931 0.000000229 20 6 0.000000705 -0.000001470 -0.000000935 21 6 -0.000000097 -0.000002259 -0.000001064 22 6 0.000000110 -0.000001513 -0.000000787 23 6 0.000000791 0.000000116 -0.000000270 24 6 0.000001582 0.000000908 0.000000026 25 6 0.000001396 0.000000176 -0.000000319 26 6 0.000000260 0.000000605 0.000000145 27 6 0.000000841 0.000002326 0.000000869 28 6 0.000001088 0.000002744 0.000001232 29 6 0.000000714 0.000001869 0.000000623 30 6 -0.000000318 0.000000293 0.000000227 31 6 -0.000000223 -0.000000525 0.000000261 32 1 -0.000004034 0.000004208 0.000003321 33 1 -0.000003456 0.000001311 0.000001711 34 1 0.000000745 0.000000859 0.000000200 35 1 0.000000341 -0.000002461 -0.000001321 36 1 -0.000000283 -0.000004843 -0.000002272 37 1 -0.000000930 -0.000003407 -0.000001409 38 1 -0.000000567 -0.000002075 -0.000000891 39 1 0.000002291 0.000002113 0.000000330 40 1 0.000002026 0.000000746 -0.000000302 41 1 0.000001480 0.000003094 0.000000948 42 1 0.000000722 0.000002374 0.000000891 43 1 -0.000000756 -0.000000495 -0.000000081 44 1 -0.000002536 -0.000001250 0.000000174 45 1 -0.000002104 -0.000000808 0.000000164 46 1 0.000003322 -0.000000164 -0.000001202 47 1 0.000003434 -0.000002283 -0.000002193 48 1 0.000003104 -0.000000766 -0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000104 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= -7.91D-11 DEPred=-2.40D-11 R= 3.29D+00 Trust test= 3.29D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.95717214D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36466 0.63534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 0.00000 1.78658 A8 1.95544 0.00000 -0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 -0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 -0.00000 0.00000 1.86515 A24 1.92140 -0.00000 -0.00000 0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 -0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 -0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 -0.00000 0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 -0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 -0.00000 0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 -0.00000 0.00000 2.24531 A45 1.99403 -0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A49 2.09051 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 0.00000 2.09702 A53 2.08040 0.00000 -0.00000 0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 -0.00000 0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 -0.00000 -0.00000 0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 -0.00000 0.00000 2.09057 A58 2.09316 -0.00000 0.00000 -0.00000 0.00000 2.09316 A59 2.09945 -0.00000 -0.00000 0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 -0.00000 0.00000 2.08838 A61 2.09128 -0.00000 -0.00000 0.00000 -0.00000 2.09128 A62 2.10352 -0.00000 -0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 0.00000 0.00000 -0.00000 0.00000 2.10434 A64 2.08217 -0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 -0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 -0.00000 0.00000 2.04739 A69 2.08816 -0.00000 -0.00000 0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 -0.00000 -0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 -0.00000 0.00000 0.00000 2.06992 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0.00000 0.00000 3.09275 D61 -1.09531 -0.00000 0.00000 0.00000 0.00000 -1.09531 D62 1.00008 -0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.35202 -0.00000 -0.00003 -0.00000 -0.00003 2.35200 D64 -0.81075 -0.00000 -0.00002 -0.00000 -0.00002 -0.81077 D65 -1.79305 -0.00000 -0.00003 -0.00000 -0.00003 -1.79308 D66 1.32736 -0.00000 -0.00002 0.00000 -0.00002 1.32734 D67 0.28885 -0.00000 -0.00003 -0.00000 -0.00003 0.28882 D68 -2.87392 -0.00000 -0.00002 -0.00000 -0.00002 -2.87395 D69 -0.01245 0.00000 0.00000 0.00000 0.00000 -0.01245 D70 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D71 3.10279 -0.00000 -0.00000 -0.00000 -0.00000 3.10279 D72 -0.02355 0.00000 0.00000 0.00000 0.00000 -0.02355 D73 2.85487 0.00000 0.00001 -0.00000 0.00001 2.85488 D74 -0.28884 -0.00000 0.00001 -0.00000 0.00001 -0.28883 D75 -0.30269 -0.00000 0.00001 -0.00000 0.00001 -0.30268 D76 2.83679 -0.00000 0.00001 -0.00000 0.00001 2.83680 D77 3.12692 -0.00000 -0.00000 -0.00000 -0.00000 3.12692 D78 -0.03484 -0.00000 0.00000 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3.13900 D97 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 0.00000 -0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 -0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 -0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 -0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 -0.00000 0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 -0.00000 0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D120 0.00032 0.00000 -0.00000 0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.375569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963153 7.935210 6.652524 2 9 0 -2.032129 10.792565 2.892820 3 9 0 2.331541 9.568307 -0.072458 4 8 0 1.107687 8.410901 4.417659 5 7 0 1.139586 11.153877 5.063905 6 7 0 2.169575 10.877947 5.888380 7 7 0 2.735978 12.511864 4.433111 8 7 0 -0.479088 7.355686 6.488461 9 7 0 3.707045 4.240120 12.055718 10 6 0 3.099816 11.716754 5.474181 11 6 0 1.497550 12.123473 4.200593 12 6 0 -0.086628 10.387397 5.130820 13 6 0 -0.046796 9.169967 4.171862 14 6 0 -1.327756 8.298845 4.358227 15 6 0 -1.293942 7.069430 3.440525 16 6 0 -1.458090 7.853058 5.791287 17 6 0 -2.195119 7.250835 8.028193 18 6 0 -0.874513 7.014115 7.766945 19 6 0 2.935985 4.712610 11.333143 20 6 0 0.108778 6.431314 8.698234 21 6 0 -0.140769 6.387435 10.075641 22 6 0 0.780821 5.822362 10.942781 23 6 0 1.975717 5.298424 10.436270 24 6 0 2.241142 5.346089 9.063882 25 6 0 1.310394 5.910226 8.204074 26 6 0 0.049446 9.668486 2.734891 27 6 0 1.164458 9.370398 1.952914 28 6 0 1.249247 9.868021 0.661424 29 6 0 0.262432 10.663469 0.101310 30 6 0 -0.854618 10.967643 0.872847 31 6 0 -0.938853 10.468359 2.161502 32 1 0 4.072587 11.761404 5.942255 33 1 0 0.829892 12.506536 3.440769 34 1 0 1.008738 8.009127 5.298377 35 1 0 -2.196729 8.914562 4.111024 36 1 0 -2.751915 7.043199 8.929648 37 1 0 -1.053406 6.814276 10.477933 38 1 0 0.587624 5.791367 12.009055 39 1 0 3.170243 4.940135 8.680017 40 1 0 1.505420 5.945572 7.138530 41 1 0 1.961438 8.760587 2.358354 42 1 0 0.373066 11.032125 -0.911284 43 1 0 -1.659549 11.585376 0.492315 44 1 0 -0.930283 11.037355 4.891345 45 1 0 -0.179728 10.045067 6.163221 46 1 0 -0.401019 6.477163 3.649895 47 1 0 -2.177297 6.448385 3.604681 48 1 0 -1.274183 7.375582 2.392161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813175 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668259 4.225624 4.795681 0.000000 5 N 5.451238 3.860561 5.506089 2.818256 0.000000 6 N 5.965611 5.160909 6.105160 3.062179 1.347877 7 N 7.638826 5.297483 5.397059 4.412422 2.188721 8 N 2.556041 5.210826 7.472683 2.814170 4.367576 9 N 9.345573 12.642442 13.318192 9.082512 10.162545 10 C 7.242110 5.818454 5.997606 4.001684 2.080302 11 C 6.591766 3.992520 5.048106 3.739291 1.346685 12 C 4.074702 2.992955 5.795908 2.416924 1.447609 13 C 4.022865 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438744 3.838876 15 C 3.721932 3.834923 5.632900 2.919275 5.023956 16 C 1.735999 4.167893 7.189360 2.963319 4.262912 17 C 1.717763 6.240390 9.564615 5.028940 5.927984 18 C 2.540231 6.274859 8.846407 4.134954 5.338600 19 C 8.191043 11.527664 12.410917 8.052574 9.166259 20 C 3.985398 7.570127 9.576348 4.820779 6.047605 21 C 4.698850 8.635700 10.918524 6.137248 7.033902 22 C 6.073531 9.870029 11.737646 7.027417 7.944492 23 C 6.757352 10.156379 11.348650 6.831153 7.990478 24 C 6.293082 9.273993 10.065188 5.680245 7.137481 25 C 4.977055 7.951045 9.106332 4.542181 6.114386 26 C 5.237160 2.370959 3.619282 2.352255 2.969697 27 C 6.417420 3.622727 2.345928 2.645530 3.586040 28 C 7.574519 4.074474 1.341556 4.031444 4.587733 29 C 7.795268 3.615827 2.347506 4.941598 5.063324 30 C 6.859026 2.344670 3.606016 4.790957 4.645052 31 C 5.539306 1.354691 4.061545 3.675827 3.635078 32 H 8.040266 6.892406 6.634583 4.726615 3.121391 33 H 6.752746 3.380697 4.819844 4.219681 2.135455 34 H 4.197034 4.772954 5.746887 0.973076 3.156192 35 H 2.829445 2.244550 6.199526 3.356616 4.129590 36 H 2.454710 7.142767 10.642162 6.093044 6.854591 37 H 4.420111 8.620824 11.417237 6.629212 7.276884 38 H 6.774696 10.722911 12.777695 8.047467 8.791831 39 H 7.120376 9.736902 9.936258 5.870950 7.470638 40 H 4.915588 7.350758 8.112031 3.693126 5.618216 41 H 6.585798 4.512556 2.588095 2.256525 3.704495 42 H 8.827934 4.507056 2.584959 5.983988 6.025384 43 H 7.278136 2.555346 4.507364 5.757014 5.377805 44 H 4.105803 2.295231 6.118573 3.357970 2.080316 45 H 3.526808 3.832187 6.739248 2.715681 2.044149 46 H 4.207875 4.675080 5.556794 2.570020 5.122943 47 H 3.481029 4.404511 6.601884 3.911972 5.939083 48 H 4.616979 3.535663 4.887088 3.293606 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447677 6.414615 0.000000 9 N 9.190246 11.290211 7.630518 0.000000 10 C 1.319282 1.359562 5.732035 9.979249 0.000000 11 C 2.202630 1.318567 5.645638 11.346017 2.086793 12 C 2.430018 3.601009 3.344919 10.006757 3.469656 13 C 3.282671 4.356646 2.974076 10.027458 4.252450 14 C 4.607001 5.853979 2.479452 10.053548 5.703582 15 C 5.700241 6.844383 3.167941 10.355502 6.711072 16 C 4.724334 6.413995 1.300721 8.886790 5.983578 17 C 6.065088 8.057218 2.307928 7.753768 7.382665 18 C 5.265423 7.373964 1.381142 6.861435 6.570150 19 C 8.261005 10.415316 6.489955 1.157538 9.133033 20 C 5.649311 7.878233 2.466404 5.387165 6.875806 21 C 6.560148 8.810361 3.730928 4.830874 7.750900 22 C 7.282482 9.536660 4.876414 3.507835 8.368224 23 C 7.200830 9.415393 5.083658 2.596174 8.190291 24 C 6.378902 8.546183 4.250991 3.510430 7.362652 25 C 5.547872 7.735249 2.869657 4.834082 6.661089 26 C 3.987761 4.264529 4.440460 11.389601 4.582998 27 C 4.332535 4.299984 5.227954 11.612543 4.652991 28 C 5.402594 4.840031 6.576726 12.943878 5.477687 29 C 6.096997 5.319727 7.230974 14.001166 6.166677 30 C 5.857419 5.287010 6.687480 13.824795 6.113182 31 C 4.870288 4.779174 5.350018 12.580574 5.370585 32 H 2.098774 2.151100 6.358179 9.699369 1.080449 33 H 3.230766 2.148938 6.126427 12.281245 3.148186 34 H 3.150519 4.899662 2.014178 8.194385 4.260283 35 H 5.106710 6.113585 3.321535 10.946375 6.145231 36 H 6.940869 8.957797 3.350043 7.703747 8.247734 37 H 6.925678 9.130269 4.066798 5.637160 8.143775 38 H 8.114094 10.352557 5.836260 3.484154 9.172017 39 H 6.637182 8.692289 4.894428 3.489060 7.496993 40 H 5.131501 7.207619 2.519778 5.651058 6.214395 41 H 4.121604 4.356215 4.998769 10.840693 4.443333 42 H 7.034674 6.027896 8.306539 15.012991 6.976966 43 H 6.654334 5.975693 7.432196 14.712764 6.891140 44 H 3.260155 3.978144 4.038446 10.910337 4.128314 45 H 2.507678 4.192817 2.725467 9.139253 3.744959 46 H 5.566477 6.846298 2.972433 9.619689 6.560273 47 H 6.612987 7.848079 3.467463 10.531949 7.687565 48 H 6.029061 6.828489 4.172799 11.314950 6.890319 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333021 1.550266 0.000000 14 C 4.757623 2.549382 1.560270 0.000000 15 C 5.823529 3.914539 2.549997 1.534531 0.000000 16 C 5.431626 2.956349 2.519631 1.506444 2.483365 17 C 7.213108 4.762197 4.813486 3.913986 4.678859 18 C 6.667165 4.353039 4.272873 3.670875 4.347056 19 C 10.385723 8.933543 8.947009 8.926926 9.259606 20 C 7.386348 5.330593 5.292682 4.938316 5.478898 21 C 8.372718 6.360336 6.527321 6.144204 6.769024 22 C 9.256068 7.441162 7.598471 7.344073 7.883126 23 C 9.257083 7.635358 7.636898 7.540428 7.922599 24 C 8.374810 6.804577 6.617293 6.602953 6.862133 25 C 7.393736 5.607283 5.359722 5.239836 5.551372 26 C 3.205035 2.505160 1.524030 2.531367 3.009602 27 C 3.569654 3.563509 2.535950 3.625588 3.681192 28 C 4.204097 4.693593 3.806596 4.771751 4.692901 29 C 4.523412 5.049162 4.346903 5.122645 5.146822 30 C 4.235862 4.365413 3.842878 4.415226 4.688501 31 C 3.582367 3.090258 2.554042 3.111854 3.648933 32 H 3.129744 4.454817 5.178722 6.607735 7.554662 33 H 1.081590 2.861300 3.526439 4.816829 5.837191 34 H 4.286246 2.623751 1.931512 2.535157 3.104349 35 H 4.894163 2.767987 2.165905 1.093312 2.160812 36 H 8.138249 5.720009 5.871741 4.950027 5.679512 37 H 8.608132 6.503342 6.806547 6.303175 7.046139 38 H 10.094335 8.299893 8.557981 8.275947 8.865295 39 H 8.629223 7.271635 6.968808 7.084546 7.205215 40 H 6.840907 5.127897 4.648357 4.614636 4.772288 41 H 3.862388 3.811516 2.736678 3.877047 3.824736 42 H 5.346661 6.093769 5.429759 6.175059 6.117198 43 H 4.899811 5.042318 4.687668 5.084944 5.405496 44 H 2.747938 1.091580 2.187543 2.818091 4.240467 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982362 4.193079 2.765704 2.163124 1.091755 47 H 6.787211 4.713365 3.502533 2.171118 1.092226 48 H 5.787521 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757232 2.486659 3.723963 1.399860 26 C 3.861347 6.237159 5.763762 10.335509 6.785593 27 C 4.890112 7.258672 6.596396 10.621770 7.433171 28 C 6.140459 8.542985 7.946292 11.971170 8.814870 29 C 6.575291 8.973355 8.565769 12.989022 9.583416 30 C 5.852852 8.173774 7.947287 12.763695 9.096324 31 C 4.503859 6.807989 6.584598 11.500522 7.753975 32 H 6.773946 7.998782 7.095072 8.946453 7.191458 33 H 5.693387 7.603785 7.196352 11.290282 8.066553 34 H 2.520428 4.276868 3.260447 7.141408 3.854667 35 H 2.120298 4.255843 4.327322 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817415 2.737759 2.724223 4.589512 2.159782 38 H 6.862664 5.071585 4.650640 2.671213 3.405930 39 H 6.184768 5.878038 4.636286 2.673148 3.405366 40 H 3.773057 4.023581 2.683425 4.600161 2.149239 41 H 4.929687 7.190506 6.351821 9.893568 7.003709 42 H 7.640946 10.040317 9.644300 14.015377 10.657399 43 H 6.484589 8.710025 8.627454 13.633686 9.850302 44 H 3.350854 5.077140 4.945569 9.820753 6.065284 45 H 2.564654 3.917608 3.498761 8.054245 4.423658 46 H 2.756093 4.794461 4.178830 8.560464 5.074222 47 H 2.696593 4.495743 4.397925 9.428027 5.583074 48 H 3.437422 5.712140 5.401732 10.235140 6.524630 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093791 9.061964 7.971372 6.754737 27 C 8.751022 9.672303 9.444916 8.241370 7.146405 28 C 10.132822 11.058620 10.814646 9.593384 8.518183 29 C 10.859757 11.884551 11.769896 10.607428 9.452319 30 C 10.304334 11.425942 11.472135 10.405703 9.165787 31 C 8.940048 10.082332 10.183060 9.164762 7.896098 32 H 7.982279 8.432864 8.146357 7.365800 6.854328 33 H 9.077836 10.047924 10.109739 9.213199 8.150538 34 H 5.174312 6.057490 5.889049 4.773848 3.597146 35 H 6.796323 8.068483 8.396100 7.547152 6.170820 36 H 2.925988 4.245394 5.259719 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343119 9.149831 8.788600 7.530015 6.536119 42 H 11.939417 12.954796 12.814475 11.632912 10.497723 43 H 11.007516 12.181132 12.313535 11.296719 10.024925 44 H 7.008710 8.169694 8.492723 7.736828 6.502481 45 H 5.356008 6.449658 6.740587 6.029498 4.845870 46 H 6.431640 7.416987 7.286507 6.129568 4.898051 47 H 6.784135 7.936629 8.077161 7.109187 5.797243 48 H 7.829236 8.930210 8.920993 7.809495 6.527300 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554561 5.485341 6.280392 7.059702 7.113811 33 H 3.026861 3.487264 3.855176 3.856280 3.435112 34 H 3.200808 3.615167 5.001465 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062289 36 H 7.287988 8.332386 9.610018 10.006608 9.160406 37 H 8.325713 9.172166 10.535246 11.145493 10.466501 38 H 10.066370 10.689630 12.075826 12.870025 12.364831 39 H 8.212260 8.300863 9.605838 10.714763 10.652806 40 H 5.947436 6.223850 7.576552 8.563063 8.369574 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975055 4.899992 4.950434 4.019815 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350328 3.701523 4.811678 5.527910 5.299260 47 H 4.010482 4.736436 5.665498 5.999402 5.443904 48 H 2.669619 3.181069 3.946568 4.291781 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409414 0.000000 33 H 2.986495 4.162658 0.000000 34 H 4.436318 4.886853 4.869228 0.000000 35 H 2.792341 7.124763 4.744677 3.536190 0.000000 36 H 7.799148 8.818152 8.532596 5.316170 5.198978 37 H 9.084518 8.445250 9.245015 5.701571 6.801171 38 H 11.008119 9.197411 10.888880 7.080184 8.937890 39 H 9.483511 7.405354 9.496178 5.052357 8.091734 40 H 7.155479 6.468797 7.561483 2.809114 5.629086 41 H 3.371487 5.128957 4.060068 3.180575 4.515076 42 H 3.388359 7.822359 4.617677 6.935595 6.025901 43 H 2.133850 7.911398 3.967270 6.558013 4.529554 44 H 2.788525 5.163077 2.713094 3.618790 2.592110 45 H 4.095021 4.590950 3.806561 2.511067 3.091577 46 H 4.293510 7.293234 6.157290 2.655527 3.062373 47 H 4.447100 8.529564 6.765445 3.931328 2.517695 48 H 3.119442 7.773452 5.643882 3.749560 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267226 8.877216 10.190175 7.484683 5.566179 42 H 11.068919 12.228627 13.944416 11.701692 9.589304 43 H 9.644337 11.083473 13.086468 11.598474 9.273435 44 H 5.964857 7.004250 8.971412 8.267070 6.075257 45 H 4.824985 5.460592 7.270253 6.604310 4.538372 46 H 5.807143 6.867413 8.445312 6.357555 4.010944 47 H 5.388810 6.974138 8.871864 7.525294 5.128676 48 H 6.710657 8.108238 9.922738 8.075981 5.683234 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467859 5.947205 4.492618 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530340 6.492398 6.135801 4.755699 4.369865 47 H 4.901911 6.921629 6.028562 4.926377 4.844846 48 H 3.519748 5.195814 4.634683 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722904 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923084228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000030 0.000010 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1283 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2202 1156. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000063 -0.000004289 -0.000002096 2 9 -0.000001150 -0.000001822 -0.000000529 3 9 0.000001925 0.000004328 0.000001553 4 8 0.000000777 0.000001290 0.000000366 5 7 -0.000002731 0.000001154 0.000001383 6 7 -0.000002998 0.000001884 0.000001874 7 7 -0.000004165 0.000003195 0.000002823 8 7 0.000000853 -0.000001311 -0.000000797 9 7 0.000001207 0.000001548 0.000000388 10 6 -0.000003725 0.000003185 0.000002733 11 6 -0.000003440 0.000001827 0.000002003 12 6 -0.000001934 -0.000000325 0.000000429 13 6 -0.000000028 -0.000000081 0.000000074 14 6 0.000000877 -0.000001535 -0.000001059 15 6 0.000002839 -0.000001142 -0.000001438 16 6 0.000000591 -0.000002209 -0.000001240 17 6 0.000000012 -0.000003898 -0.000001957 18 6 0.000000428 -0.000002217 -0.000001302 19 6 0.000001004 0.000000911 0.000000048 20 6 0.000000537 -0.000001426 -0.000000875 21 6 -0.000000181 -0.000002228 -0.000001024 22 6 0.000000042 -0.000001495 -0.000000748 23 6 0.000000942 0.000000086 -0.000000232 24 6 0.000001645 0.000000902 0.000000020 25 6 0.000001508 0.000000120 -0.000000401 26 6 0.000000161 0.000000677 0.000000307 27 6 0.000001125 0.000002195 0.000000726 28 6 0.000001224 0.000002825 0.000000928 29 6 0.000000535 0.000001874 0.000000778 30 6 -0.000000181 0.000000273 0.000000215 31 6 -0.000000478 -0.000000178 -0.000000129 32 1 -0.000004017 0.000004159 0.000003318 33 1 -0.000003476 0.000001321 0.000001758 34 1 0.000000661 0.000000838 0.000000227 35 1 0.000000312 -0.000002434 -0.000001320 36 1 -0.000000269 -0.000004856 -0.000002315 37 1 -0.000000887 -0.000003446 -0.000001427 38 1 -0.000000586 -0.000002082 -0.000000847 39 1 0.000002306 0.000002149 0.000000322 40 1 0.000002032 0.000000759 -0.000000276 41 1 0.000001521 0.000002989 0.000001036 42 1 0.000000740 0.000002353 0.000000952 43 1 -0.000000679 -0.000000530 -0.000000012 44 1 -0.000002641 -0.000001251 0.000000174 45 1 -0.000002185 -0.000000895 0.000000298 46 1 0.000003437 -0.000000208 -0.000001157 47 1 0.000003480 -0.000002240 -0.000002191 48 1 0.000003093 -0.000000744 -0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004856 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000042 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 3.68D-11 DEPred=-4.38D-11 R=-8.42D-01 Trust test=-8.42D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.90745568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68268 0.31732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 -0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61644 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.938948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963158 7.935196 6.652518 2 9 0 -2.032126 10.792570 2.892826 3 9 0 2.331536 9.568308 -0.072461 4 8 0 1.107686 8.410895 4.417656 5 7 0 1.139591 11.153871 5.063906 6 7 0 2.169583 10.877934 5.888375 7 7 0 2.735982 12.511860 4.433113 8 7 0 -0.479089 7.355687 6.488460 9 7 0 3.707048 4.240139 12.055725 10 6 0 3.099824 11.716742 5.474177 11 6 0 1.497552 12.123471 4.200598 12 6 0 -0.086624 10.387392 5.130822 13 6 0 -0.046796 9.169964 4.171861 14 6 0 -1.327758 8.298845 4.358226 15 6 0 -1.293948 7.069431 3.440521 16 6 0 -1.458092 7.853055 5.791285 17 6 0 -2.195124 7.250823 8.028187 18 6 0 -0.874515 7.014111 7.766943 19 6 0 2.935988 4.712625 11.333147 20 6 0 0.108777 6.431314 8.698234 21 6 0 -0.140773 6.387434 10.075640 22 6 0 0.780819 5.822365 10.942782 23 6 0 1.975718 5.298434 10.436272 24 6 0 2.241146 5.346100 9.063886 25 6 0 1.310397 5.910233 8.204076 26 6 0 0.049445 9.668487 2.734891 27 6 0 1.164456 9.370397 1.952912 28 6 0 1.249244 9.868022 0.661423 29 6 0 0.262430 10.663475 0.101312 30 6 0 -0.854618 10.967650 0.872851 31 6 0 -0.938853 10.468363 2.161505 32 1 0 4.072597 11.761388 5.942246 33 1 0 0.829891 12.506540 3.440780 34 1 0 1.008737 8.009123 5.298374 35 1 0 -2.196730 8.914564 4.111024 36 1 0 -2.751920 7.043182 8.929641 37 1 0 -1.053412 6.814270 10.477930 38 1 0 0.587619 5.791369 12.009056 39 1 0 3.170250 4.940151 8.680022 40 1 0 1.505424 5.945580 7.138532 41 1 0 1.961435 8.760583 2.358350 42 1 0 0.373064 11.032132 -0.911281 43 1 0 -1.659547 11.585386 0.492322 44 1 0 -0.930278 11.037352 4.891350 45 1 0 -0.179722 10.045060 6.163222 46 1 0 -0.401025 6.477162 3.649889 47 1 0 -2.177303 6.448388 3.604676 48 1 0 -1.274189 7.375586 2.392157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813179 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668262 4.225624 4.795681 0.000000 5 N 5.451248 3.860559 5.506088 2.818257 0.000000 6 N 5.965622 5.160907 6.105154 3.062176 1.347877 7 N 7.638835 5.297480 5.397061 4.412425 2.188721 8 N 2.556041 5.210824 7.472683 2.814170 4.367572 9 N 9.345573 12.642436 13.318194 9.082510 10.162532 10 C 7.242121 5.818451 5.997602 4.001684 2.080302 11 C 6.591774 3.992517 5.048111 3.739296 1.346685 12 C 4.074710 2.992954 5.795909 2.416924 1.447609 13 C 4.022869 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438744 3.838876 15 C 3.721926 3.834924 5.632900 2.919274 5.023956 16 C 1.735999 4.167893 7.189360 2.963319 4.262913 17 C 1.717763 6.240391 9.564616 5.028942 5.927990 18 C 2.540231 6.274858 8.846408 4.134955 5.338599 19 C 8.191042 11.527659 12.410919 8.052572 9.166247 20 C 3.985398 7.570124 9.576350 4.820779 6.047599 21 C 4.698850 8.635697 10.918526 6.137249 7.033898 22 C 6.073531 9.870024 11.737648 7.027418 7.944485 23 C 6.757352 10.156374 11.348652 6.831152 7.990467 24 C 6.293082 9.273989 10.065189 5.680242 7.137468 25 C 4.977055 7.951041 9.106333 4.542178 6.114375 26 C 5.237162 2.370959 3.619282 2.352255 2.969696 27 C 6.417421 3.622727 2.345928 2.645530 3.586040 28 C 7.574520 4.074474 1.341556 4.031444 4.587732 29 C 7.795269 3.615827 2.347506 4.941598 5.063323 30 C 6.859028 2.344670 3.606016 4.790957 4.645050 31 C 5.539308 1.354691 4.061545 3.675827 3.635076 32 H 8.040278 6.892403 6.634576 4.726614 3.121391 33 H 6.752753 3.380694 4.819855 4.219687 2.135455 34 H 4.197037 4.772954 5.746888 0.973076 3.156190 35 H 2.829446 2.244551 6.199526 3.356615 4.129590 36 H 2.454710 7.142769 10.642163 6.093046 6.854599 37 H 4.420111 8.620821 11.417239 6.629214 7.276885 38 H 6.774696 10.722906 12.777697 8.047468 8.791826 39 H 7.120376 9.736897 9.936258 5.870946 7.470621 40 H 4.915589 7.350755 8.112031 3.693122 5.618203 41 H 6.585799 4.512556 2.588095 2.256525 3.704495 42 H 8.827935 4.507056 2.584959 5.983988 6.025383 43 H 7.278139 2.555346 4.507364 5.757014 5.377803 44 H 4.105811 2.295231 6.118574 3.357970 2.080316 45 H 3.526819 3.832188 6.739247 2.715680 2.044149 46 H 4.207870 4.675081 5.556794 2.570020 5.122943 47 H 3.481020 4.404512 6.601884 3.911972 5.939083 48 H 4.616974 3.535664 4.887088 3.293605 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447673 6.414613 0.000000 9 N 9.190230 11.290197 7.630518 0.000000 10 C 1.319282 1.359562 5.732032 9.979233 0.000000 11 C 2.202630 1.318566 5.645635 11.346004 2.086793 12 C 2.430018 3.601009 3.344913 10.006745 3.469656 13 C 3.282670 4.356647 2.974073 10.027454 4.252449 14 C 4.607000 5.853980 2.479453 10.053549 5.703582 15 C 5.700240 6.844385 3.167945 10.355510 6.711072 16 C 4.724336 6.413997 1.300721 8.886790 5.983580 17 C 6.065097 8.057225 2.307928 7.753767 7.382673 18 C 5.265423 7.373965 1.381142 6.861435 6.570151 19 C 8.260991 10.415304 6.489955 1.157538 9.133019 20 C 5.649307 7.878230 2.466404 5.387165 6.875802 21 C 6.560147 8.810359 3.730928 4.830874 7.750900 22 C 7.282477 9.536655 4.876414 3.507834 8.368220 23 C 7.200818 9.415383 5.083659 2.596174 8.190280 24 C 6.378885 8.546170 4.250991 3.510430 7.362636 25 C 5.547858 7.735240 2.869657 4.834082 6.661077 26 C 3.987757 4.264529 4.440458 11.389598 4.582995 27 C 4.332530 4.299986 5.227954 11.612543 4.652987 28 C 5.402589 4.840032 6.576726 12.943878 5.477683 29 C 6.096993 5.319726 7.230974 14.001165 6.166673 30 C 5.857415 5.287008 6.687478 13.824792 6.113178 31 C 4.870285 4.779172 5.350016 12.580570 5.370582 32 H 2.098774 2.151100 6.358175 9.699352 1.080449 33 H 3.230766 2.148938 6.126424 12.281233 3.148186 34 H 3.150515 4.899663 2.014178 8.194383 4.260281 35 H 5.106710 6.113585 3.321535 10.946374 6.145231 36 H 6.940880 8.957805 3.350043 7.703747 8.247745 37 H 6.925683 9.130271 4.066798 5.637160 8.143780 38 H 8.114092 10.352554 5.836259 3.484154 9.172015 39 H 6.637161 8.692273 4.894428 3.489060 7.496972 40 H 5.131484 7.207607 2.519779 5.651058 6.214379 41 H 4.121599 4.356219 4.998770 10.840694 4.443330 42 H 7.034669 6.027895 8.306539 15.012989 6.976961 43 H 6.654330 5.975689 7.432195 14.712759 6.891135 44 H 3.260155 3.978143 4.038440 10.910324 4.128314 45 H 2.507680 4.192817 2.725460 9.139239 3.744960 46 H 5.566475 6.846301 2.972438 9.619700 6.560272 47 H 6.612986 7.848080 3.467468 10.531960 7.687565 48 H 6.029059 6.828490 4.172802 11.314958 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333023 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823531 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956349 2.519631 1.506444 2.483365 17 C 7.213112 4.762201 4.813488 3.913986 4.678857 18 C 6.667164 4.353037 4.272872 3.670875 4.347058 19 C 10.385711 8.933532 8.947005 8.926927 9.259614 20 C 7.386344 5.330587 5.292680 4.938317 5.478903 21 C 8.372714 6.360331 6.527320 6.144204 6.769028 22 C 9.256062 7.441155 7.598469 7.344074 7.883130 23 C 9.257073 7.635349 7.636895 7.540429 7.922606 24 C 8.374799 6.804566 6.617289 6.602954 6.862142 25 C 7.393727 5.607273 5.359719 5.239837 5.551379 26 C 3.205037 2.505160 1.524030 2.531367 3.009602 27 C 3.569659 3.563509 2.535950 3.625588 3.681192 28 C 4.204101 4.693593 3.806596 4.771751 4.692901 29 C 4.523413 5.049162 4.346903 5.122645 5.146822 30 C 4.235862 4.365413 3.842878 4.415226 4.688502 31 C 3.582367 3.090258 2.554042 3.111854 3.648933 32 H 3.129744 4.454817 5.178720 6.607734 7.554660 33 H 1.081590 2.861299 3.526443 4.816830 5.837195 34 H 4.286247 2.623748 1.931511 2.535158 3.104351 35 H 4.894162 2.767988 2.165905 1.093312 2.160812 36 H 8.138255 5.720014 5.871743 4.950027 5.679509 37 H 8.608131 6.503340 6.806547 6.303174 7.046140 38 H 10.094330 8.299887 8.557979 8.275947 8.865299 39 H 8.629209 7.271622 6.968804 7.084548 7.205225 40 H 6.840897 5.127886 4.648353 4.614638 4.772297 41 H 3.862394 3.811516 2.736678 3.877047 3.824735 42 H 5.346663 6.093769 5.429759 6.175059 6.117198 43 H 4.899809 5.042318 4.687668 5.084944 5.405496 44 H 2.747936 1.091580 2.187543 2.818090 4.240467 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982365 4.193079 2.765704 2.163124 1.091755 47 H 6.787212 4.713365 3.502533 2.171118 1.092226 48 H 5.787523 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861347 6.237160 5.763762 10.335507 6.785592 27 C 4.890112 7.258673 6.596396 10.621770 7.433171 28 C 6.140460 8.542986 7.946293 11.971170 8.814871 29 C 6.575291 8.973356 8.565769 12.989020 9.583416 30 C 5.852852 8.173775 7.947287 12.763692 9.096323 31 C 4.503859 6.807991 6.584598 11.500519 7.753974 32 H 6.773948 7.998791 7.095074 8.946439 7.191455 33 H 5.693388 7.603787 7.196351 11.290271 8.066548 34 H 2.520430 4.276871 3.260448 7.141406 3.854667 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184768 5.878038 4.636286 2.673148 3.405366 40 H 3.773058 4.023581 2.683425 4.600161 2.149240 41 H 4.929687 7.190508 6.351822 9.893569 7.003710 42 H 7.640946 10.040317 9.644300 14.015376 10.657399 43 H 6.484589 8.710026 8.627453 13.633682 9.850301 44 H 3.350854 5.077143 4.945565 9.820741 6.065277 45 H 2.564655 3.917614 3.498759 8.054232 4.423650 46 H 2.756093 4.794459 4.178833 8.560474 5.074228 47 H 2.696593 4.495739 4.397927 9.428037 5.583080 48 H 3.437422 5.712138 5.401733 10.235148 6.524633 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093790 9.061962 7.971370 6.754735 27 C 8.751023 9.672304 9.444916 8.241370 7.146404 28 C 10.132823 11.058620 10.814646 9.593384 8.518183 29 C 10.859757 11.884550 11.769895 10.607427 9.452319 30 C 10.304333 11.425940 11.472133 10.405701 9.165785 31 C 8.940047 10.082330 10.183057 9.164759 7.896096 32 H 7.982281 8.432861 8.146346 7.365783 6.854315 33 H 9.077831 10.047917 10.109729 9.213189 8.150530 34 H 5.174313 6.057491 5.889048 4.773845 3.597144 35 H 6.796321 8.068482 8.396099 7.547152 6.170820 36 H 2.925988 4.245394 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343121 9.149833 8.788601 7.530016 6.536119 42 H 11.939417 12.954796 12.814475 11.632912 10.497722 43 H 11.007514 12.181129 12.313532 11.296716 10.024923 44 H 7.008703 8.169686 8.492712 7.736817 6.502471 45 H 5.356002 6.449650 6.740574 6.029484 4.845858 46 H 6.431645 7.416994 7.286516 6.129578 4.898061 47 H 6.784139 7.936635 8.077171 7.109198 5.797253 48 H 7.829238 8.930214 8.921000 7.809504 6.527307 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554558 5.485336 6.280386 7.059695 7.113806 33 H 3.026867 3.487273 3.855185 3.856287 3.435115 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018361 4.062289 36 H 7.287990 8.332388 9.610019 10.006609 9.160408 37 H 8.325713 9.172168 10.535247 11.145493 10.466500 38 H 10.066369 10.689631 12.075827 12.870024 12.364828 39 H 8.212257 8.300862 9.605837 10.714762 10.652803 40 H 5.947433 6.223849 7.576551 8.563063 8.369573 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899993 4.950435 4.019815 45 H 3.456556 4.470872 5.687097 6.109394 5.412456 46 H 3.350328 3.701523 4.811678 5.527910 5.299261 47 H 4.010482 4.736435 5.665498 5.999401 5.443904 48 H 2.669620 3.181069 3.946567 4.291781 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409410 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436317 4.886850 4.869230 0.000000 35 H 2.792341 7.124762 4.744676 3.536190 0.000000 36 H 7.799150 8.818165 8.532599 5.316172 5.198978 37 H 9.084516 8.445257 9.245012 5.701573 6.801169 38 H 11.008117 9.197411 10.888873 7.080185 8.937888 39 H 9.483507 7.405331 9.496167 5.052353 8.091735 40 H 7.155477 6.468779 7.561476 2.809109 5.629087 41 H 3.371487 5.128952 4.060079 3.180576 4.515076 42 H 3.388359 7.822352 4.617684 6.935595 6.025901 43 H 2.133850 7.911392 3.967271 6.558013 4.529554 44 H 2.788525 5.163078 2.713091 3.618788 2.592110 45 H 4.095022 4.590951 3.806559 2.511064 3.091578 46 H 4.293510 7.293233 6.157295 2.655530 3.062373 47 H 4.447100 8.529564 6.765448 3.931330 2.517695 48 H 3.119443 7.773449 5.643887 3.749562 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267227 8.877219 10.190177 7.484682 5.566177 42 H 11.068920 12.228627 13.944415 11.701691 9.589304 43 H 9.644338 11.083471 13.086464 11.598471 9.273434 44 H 5.964861 7.004246 8.971404 8.267057 6.075247 45 H 4.824992 5.460590 7.270245 6.604294 4.538358 46 H 5.807140 6.867416 8.445318 6.357567 4.010956 47 H 5.388805 6.974139 8.871869 7.525307 5.128688 48 H 6.710654 8.108239 9.922742 8.075991 5.683242 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947206 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530340 6.492398 6.135801 4.755699 4.369865 47 H 4.901910 6.921629 6.028563 4.926377 4.844846 48 H 3.519747 5.195814 4.634684 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923948320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000010 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1482. 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 3.77D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2187 1139. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000040 -0.000004209 -0.000002077 2 9 -0.000001183 -0.000001827 -0.000000526 3 9 0.000001939 0.000004340 0.000001546 4 8 0.000000759 0.000001286 0.000000379 5 7 -0.000002890 0.000001090 0.000001412 6 7 -0.000002956 0.000001991 0.000001960 7 7 -0.000004079 0.000003129 0.000002853 8 7 0.000000757 -0.000001396 -0.000000779 9 7 0.000001193 0.000001516 0.000000367 10 6 -0.000003724 0.000003241 0.000002716 11 6 -0.000003394 0.000001791 0.000001931 12 6 -0.000001952 -0.000000387 0.000000429 13 6 -0.000000015 0.000000013 0.000000042 14 6 0.000000914 -0.000001550 -0.000001072 15 6 0.000002846 -0.000001149 -0.000001454 16 6 0.000000600 -0.000002245 -0.000001256 17 6 0.000000075 -0.000003899 -0.000001908 18 6 0.000000462 -0.000002218 -0.000001297 19 6 0.000001184 0.000000831 0.000000226 20 6 0.000000568 -0.000001429 -0.000000889 21 6 -0.000000165 -0.000002207 -0.000001133 22 6 -0.000000099 -0.000001420 -0.000000706 23 6 0.000000874 0.000000111 -0.000000263 24 6 0.000001623 0.000000912 -0.000000167 25 6 0.000001392 0.000000171 -0.000000388 26 6 0.000000222 0.000000647 0.000000283 27 6 0.000001087 0.000002225 0.000000750 28 6 0.000001176 0.000002824 0.000000980 29 6 0.000000589 0.000001853 0.000000747 30 6 -0.000000189 0.000000267 0.000000190 31 6 -0.000000419 -0.000000230 -0.000000062 32 1 -0.000004054 0.000004178 0.000003325 33 1 -0.000003481 0.000001305 0.000001713 34 1 0.000000672 0.000000841 0.000000213 35 1 0.000000301 -0.000002429 -0.000001321 36 1 -0.000000266 -0.000004840 -0.000002320 37 1 -0.000000870 -0.000003436 -0.000001412 38 1 -0.000000566 -0.000002087 -0.000000815 39 1 0.000002341 0.000002107 0.000000328 40 1 0.000002038 0.000000744 -0.000000244 41 1 0.000001508 0.000003022 0.000001031 42 1 0.000000732 0.000002351 0.000000946 43 1 -0.000000712 -0.000000526 -0.000000028 44 1 -0.000002624 -0.000001242 0.000000171 45 1 -0.000002168 -0.000000861 0.000000283 46 1 0.000003426 -0.000000197 -0.000001161 47 1 0.000003473 -0.000002248 -0.000002190 48 1 0.000003097 -0.000000752 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004840 RMS 0.000001835 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 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= 2.59D-11 DEPred=-6.94D-12 R=-3.74D+00 Trust test=-3.74D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.09792013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 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0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01023 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.912206D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.935235 6.652533 2 9 0 -2.032133 10.792556 2.892813 3 9 0 2.331547 9.568309 -0.072454 4 8 0 1.107691 8.410912 4.417666 5 7 0 1.139578 11.153889 5.063903 6 7 0 2.169562 10.877969 5.888386 7 7 0 2.735970 12.511874 4.433105 8 7 0 -0.479086 7.355683 6.488462 9 7 0 3.707037 4.240088 12.055709 10 6 0 3.099803 11.716775 5.474186 11 6 0 1.497544 12.123477 4.200583 12 6 0 -0.086635 10.387404 5.130817 13 6 0 -0.046796 9.169971 4.171863 14 6 0 -1.327752 8.298845 4.358229 15 6 0 -1.293931 7.069426 3.440531 16 6 0 -1.458086 7.853062 5.791291 17 6 0 -2.195112 7.250857 8.028201 18 6 0 -0.874509 7.014121 7.766949 19 6 0 2.935980 4.712585 11.333136 20 6 0 0.108779 6.431312 8.698236 21 6 0 -0.140763 6.387439 10.075643 22 6 0 0.780825 5.822358 10.942781 23 6 0 1.975714 5.298407 10.436266 24 6 0 2.241134 5.346067 9.063877 25 6 0 1.310388 5.910212 8.204072 26 6 0 0.049447 9.668486 2.734891 27 6 0 1.164462 9.370401 1.952916 28 6 0 1.249250 9.868019 0.661425 29 6 0 0.262433 10.663462 0.101306 30 6 0 -0.854620 10.967633 0.872841 31 6 0 -0.938855 10.468352 2.161497 32 1 0 4.072571 11.761432 5.942265 33 1 0 0.829890 12.506531 3.440751 34 1 0 1.008739 8.009135 5.298382 35 1 0 -2.196727 8.914558 4.111022 36 1 0 -2.751906 7.043230 8.929660 37 1 0 -1.053393 6.814290 10.477938 38 1 0 0.587632 5.791367 12.009056 39 1 0 3.170230 4.940102 8.680009 40 1 0 1.505410 5.945553 7.138527 41 1 0 1.961444 8.760594 2.358360 42 1 0 0.373067 11.032114 -0.911288 43 1 0 -1.659552 11.585361 0.492305 44 1 0 -0.930291 11.037359 4.891337 45 1 0 -0.179735 10.045078 6.163219 46 1 0 -0.401006 6.477163 3.649905 47 1 0 -2.177284 6.448380 3.604687 48 1 0 -1.274171 7.375575 2.392166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813166 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668255 4.225624 4.795682 0.000000 5 N 5.451221 3.860562 5.506089 2.818255 0.000000 6 N 5.965591 5.160910 6.105167 3.062182 1.347877 7 N 7.638808 5.297486 5.397054 4.412417 2.188721 8 N 2.556041 5.210829 7.472683 2.814172 4.367586 9 N 9.345574 12.642451 13.318193 9.082515 10.162571 10 C 7.242091 5.818457 5.997611 4.001684 2.080302 11 C 6.591750 3.992522 5.048098 3.739285 1.346685 12 C 4.074686 2.992954 5.795908 2.416924 1.447609 13 C 4.022859 2.865364 4.881538 1.403364 2.477730 14 C 2.840872 2.976943 5.884978 2.438744 3.838876 15 C 3.721942 3.834922 5.632901 2.919275 5.023956 16 C 1.735999 4.167892 7.189360 2.963318 4.262910 17 C 1.717763 6.240385 9.564614 5.028937 5.927974 18 C 2.540230 6.274860 8.846407 4.134953 5.338603 19 C 8.191043 11.527673 12.410918 8.052577 9.166283 20 C 3.985398 7.570131 9.576348 4.820780 6.047615 21 C 4.698850 8.635704 10.918522 6.137246 7.033908 22 C 6.073531 9.870034 11.737644 7.027416 7.944503 23 C 6.757352 10.156386 11.348650 6.831156 7.990499 24 C 6.293082 9.274000 10.065190 5.680250 7.137508 25 C 4.977055 7.951050 9.106334 4.542187 6.114408 26 C 5.237155 2.370959 3.619282 2.352255 2.969698 27 C 6.417417 3.622727 2.345928 2.645531 3.586041 28 C 7.574517 4.074474 1.341556 4.031444 4.587733 29 C 7.795264 3.615827 2.347506 4.941599 5.063325 30 C 6.859020 2.344670 3.606016 4.790957 4.645053 31 C 5.539299 1.354691 4.061545 3.675828 3.635079 32 H 8.040246 6.892408 6.634592 4.726617 3.121391 33 H 6.752733 3.380699 4.819827 4.219672 2.135455 34 H 4.197028 4.772954 5.746888 0.973076 3.156196 35 H 2.829444 2.244549 6.199526 3.356616 4.129590 36 H 2.454710 7.142762 10.642161 6.093040 6.854578 37 H 4.420112 8.620827 11.417233 6.629207 7.276883 38 H 6.774697 10.722916 12.777692 8.047464 8.791839 39 H 7.120376 9.736910 9.936261 5.870958 7.470670 40 H 4.915587 7.350764 8.112035 3.693137 5.618243 41 H 6.585796 4.512556 2.588095 2.256527 3.704495 42 H 8.827931 4.507057 2.584959 5.983989 6.025385 43 H 7.278130 2.555346 4.507364 5.757015 5.377806 44 H 4.105786 2.295230 6.118571 3.357969 2.080316 45 H 3.526788 3.832186 6.739248 2.715681 2.044148 46 H 4.207885 4.675080 5.556797 2.570021 5.122943 47 H 3.481046 4.404509 6.601885 3.911973 5.939083 48 H 4.616988 3.535662 4.887088 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447688 6.414622 0.000000 9 N 9.190276 11.290240 7.630518 0.000000 10 C 1.319282 1.359561 5.732044 9.979280 0.000000 11 C 2.202630 1.318567 5.645645 11.346043 2.086793 12 C 2.430018 3.601009 3.344929 10.006777 3.469656 13 C 3.282674 4.356643 2.974080 10.027465 4.252451 14 C 4.607002 5.853978 2.479452 10.053547 5.703582 15 C 5.700244 6.844380 3.167933 10.355489 6.711073 16 C 4.724333 6.413993 1.300721 8.886790 5.983576 17 C 6.065075 8.057207 2.307928 7.753768 7.382652 18 C 5.265424 7.373965 1.381142 6.861435 6.570150 19 C 8.261033 10.415342 6.489955 1.157538 9.133061 20 C 5.649322 7.878242 2.466404 5.387166 6.875815 21 C 6.560151 8.810365 3.730928 4.830874 7.750903 22 C 7.282492 9.536671 4.876414 3.507835 8.368233 23 C 7.200854 9.415414 5.083658 2.596174 8.190314 24 C 6.378935 8.546210 4.250990 3.510431 7.362684 25 C 5.547900 7.735271 2.869656 4.834082 6.661115 26 C 3.987765 4.264527 4.440462 11.389606 4.583001 27 C 4.332542 4.299980 5.227955 11.612546 4.652995 28 C 5.402601 4.840028 6.576727 12.943880 5.477692 29 C 6.097003 5.319726 7.230975 14.001170 6.166683 30 C 5.857424 5.287012 6.687482 13.824801 6.113187 31 C 4.870292 4.779176 5.350021 12.580581 5.370589 32 H 2.098774 2.151100 6.358187 9.699404 1.080449 33 H 3.230766 2.148938 6.126434 12.281269 3.148186 34 H 3.150527 4.899662 2.014178 8.194389 4.260287 35 H 5.106710 6.113585 3.321536 10.946377 6.145232 36 H 6.940851 8.957782 3.350043 7.703748 8.247716 37 H 6.925671 9.130265 4.066799 5.637160 8.143766 38 H 8.114100 10.352565 5.836260 3.484155 9.172022 39 H 6.637225 8.692324 4.894427 3.489060 7.497036 40 H 5.131538 7.207646 2.519777 5.651058 6.214429 41 H 4.121611 4.356209 4.998770 10.840694 4.443337 42 H 7.034680 6.027896 8.306540 15.012994 6.976971 43 H 6.654338 5.975696 7.432198 14.712771 6.891145 44 H 3.260154 3.978146 4.038456 10.910359 4.128314 45 H 2.507676 4.192817 2.725480 9.139276 3.744958 46 H 5.566481 6.846295 2.972423 9.619671 6.560274 47 H 6.612989 7.848077 3.467454 10.531931 7.687566 48 H 6.029064 6.828486 4.172793 11.314936 6.890320 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333017 1.550266 0.000000 14 C 4.757621 2.549381 1.560270 0.000000 15 C 5.823525 3.914539 2.549997 1.534530 0.000000 16 C 5.431624 2.956348 2.519631 1.506444 2.483365 17 C 7.213099 4.762189 4.813482 3.913986 4.678864 18 C 6.667167 4.353042 4.272873 3.670874 4.347053 19 C 10.385746 8.933562 8.947015 8.926925 9.259593 20 C 7.386358 5.330603 5.292685 4.938315 5.478891 21 C 8.372724 6.360343 6.527322 6.144204 6.769019 22 C 9.256079 7.441173 7.598474 7.344073 7.883118 23 C 9.257103 7.635375 7.636904 7.540427 7.922587 24 C 8.374834 6.804598 6.617301 6.602951 6.862119 25 C 7.393755 5.607301 5.359729 5.239834 5.551359 26 C 3.205031 2.505160 1.524030 2.531367 3.009602 27 C 3.569647 3.563509 2.535950 3.625589 3.681193 28 C 4.204091 4.693593 3.806596 4.771751 4.692901 29 C 4.523407 5.049162 4.346903 5.122645 5.146822 30 C 4.235861 4.365413 3.842878 4.415225 4.688501 31 C 3.582366 3.090257 2.554042 3.111854 3.648932 32 H 3.129744 4.454817 5.178724 6.607736 7.554664 33 H 1.081590 2.861300 3.526433 4.816826 5.837185 34 H 4.286245 2.623754 1.931512 2.535154 3.104344 35 H 4.894162 2.767987 2.165905 1.093312 2.160812 36 H 8.138237 5.719999 5.871737 4.950027 5.679517 37 H 8.608132 6.503343 6.806545 6.303175 7.046137 38 H 10.094345 8.299901 8.557982 8.275947 8.865288 39 H 8.629253 7.271659 6.968818 7.084544 7.205198 40 H 6.840930 5.127918 4.648366 4.614633 4.772272 41 H 3.862379 3.811516 2.736678 3.877048 3.824737 42 H 5.346658 6.093768 5.429759 6.175059 6.117198 43 H 4.899811 5.042317 4.687668 5.084943 5.405495 44 H 2.747940 1.091580 2.187543 2.818091 4.240467 45 H 3.314354 1.091654 2.179216 2.761387 4.184372 46 H 5.982357 4.193079 2.765704 2.163124 1.091755 47 H 6.787207 4.713365 3.502532 2.171118 1.092226 48 H 5.787516 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154592 3.757232 2.486658 3.723963 1.399860 26 C 3.861347 6.237156 5.763763 10.335514 6.785595 27 C 4.890112 7.258671 6.596396 10.621773 7.433172 28 C 6.140459 8.542983 7.946292 11.971173 8.814871 29 C 6.575291 8.973353 8.565769 12.989026 9.583417 30 C 5.852851 8.173771 7.947288 12.763700 9.096326 31 C 4.503858 6.807986 6.584599 11.500529 7.753978 32 H 6.773944 7.998767 7.095071 8.946484 7.191467 33 H 5.693386 7.603779 7.196355 11.290303 8.066562 34 H 2.520426 4.276864 3.260445 7.141412 3.854667 35 H 2.120299 4.255843 4.327323 9.806130 5.703017 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817415 2.737759 2.724223 4.589513 2.159782 38 H 6.862664 5.071585 4.650640 2.671213 3.405930 39 H 6.184767 5.878038 4.636285 2.673148 3.405366 40 H 3.773055 4.023580 2.683424 4.600162 2.149239 41 H 4.929687 7.190505 6.351821 9.893569 7.003709 42 H 7.640946 10.040315 9.644300 14.015381 10.657400 43 H 6.484588 8.710022 8.627454 13.633693 9.850305 44 H 3.350855 5.077134 4.945574 9.820774 6.065296 45 H 2.564653 3.917599 3.498766 8.054267 4.423670 46 H 2.756093 4.794465 4.178825 8.560447 5.074212 47 H 2.696593 4.495750 4.397922 9.428010 5.583065 48 H 3.437422 5.712144 5.401729 10.235127 6.524623 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093793 9.061968 7.971378 6.754742 27 C 8.751021 9.672303 9.444918 8.241374 7.146408 28 C 10.132821 11.058619 10.814648 9.593387 8.518186 29 C 10.859757 11.884552 11.769899 10.607432 9.452323 30 C 10.304336 11.425945 11.472140 10.405708 9.165791 31 C 8.940051 10.082336 10.183066 9.164768 7.896103 32 H 7.982280 8.432873 8.146382 7.365836 6.854357 33 H 9.077843 10.047936 10.109757 9.213219 8.150554 34 H 5.174309 6.057489 5.889052 4.773854 3.597153 35 H 6.796325 8.068485 8.396101 7.547153 6.170820 36 H 2.925988 4.245394 5.259720 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343117 9.149829 8.788600 7.530019 6.536123 42 H 11.939417 12.954797 12.814478 11.632916 10.497726 43 H 11.007519 12.181136 12.313541 11.296724 10.024929 44 H 7.008719 8.169708 8.492742 7.736849 6.502499 45 H 5.356016 6.449671 6.740607 6.029522 4.845893 46 H 6.431632 7.416976 7.286491 6.129549 4.898035 47 H 6.784129 7.936620 8.077147 7.109168 5.797226 48 H 7.829230 8.930202 8.920982 7.809481 6.527288 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554566 5.485348 6.280400 7.059709 7.113817 33 H 3.026852 3.487249 3.855160 3.856268 3.435105 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739971 4.020299 4.968256 5.018361 4.062288 36 H 7.287984 8.332384 9.610016 10.006605 9.160403 37 H 8.325712 9.172164 10.535243 11.145493 10.466502 38 H 10.066371 10.689629 12.075825 12.870025 12.364833 39 H 8.212267 8.300869 9.605842 10.714768 10.652812 40 H 5.947442 6.223856 7.576556 8.563067 8.369579 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975054 4.899991 4.950432 4.019813 45 H 3.456556 4.470873 5.687098 6.109393 5.412455 46 H 3.350328 3.701525 4.811680 5.527911 5.299261 47 H 4.010482 4.736436 5.665498 5.999401 5.443902 48 H 2.669618 3.181069 3.946567 4.291781 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409419 0.000000 33 H 2.986490 4.162658 0.000000 34 H 4.436318 4.886859 4.869224 0.000000 35 H 2.792340 7.124763 4.744676 3.536188 0.000000 36 H 7.799144 8.818132 8.532587 5.316165 5.198978 37 H 9.084518 8.445239 9.245018 5.701565 6.801174 38 H 11.008122 9.197414 10.888891 7.080182 8.937892 39 H 9.483518 7.405404 9.496202 5.052366 8.091734 40 H 7.155485 6.468834 7.561501 2.809126 5.629084 41 H 3.371488 5.128963 4.060053 3.180576 4.515076 42 H 3.388359 7.822367 4.617666 6.935595 6.025901 43 H 2.133850 7.911404 3.967268 6.558013 4.529553 44 H 2.788524 5.163077 2.713099 3.618792 2.592110 45 H 4.095021 4.590948 3.806563 2.511071 3.091576 46 H 4.293510 7.293237 6.157282 2.655522 3.062373 47 H 4.447098 8.529566 6.765440 3.931324 2.517695 48 H 3.119441 7.773455 5.643874 3.749555 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747398 4.295793 4.958643 2.481678 0.000000 41 H 8.267224 8.877212 10.190172 7.484689 5.566185 42 H 11.068917 12.228626 13.944416 11.701696 9.589308 43 H 9.644332 11.083475 13.086472 11.598480 9.273439 44 H 5.964847 7.004254 8.971424 8.267094 6.075277 45 H 4.824972 5.460593 7.270263 6.604338 4.538397 46 H 5.807149 6.867408 8.445302 6.357533 4.010924 47 H 5.388820 6.974138 8.871857 7.525271 5.128654 48 H 6.710662 8.108236 9.922731 8.075964 5.683218 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947203 4.492617 0.000000 45 H 4.550989 7.164389 6.059834 1.779224 0.000000 46 H 3.530342 6.492399 6.135801 4.755699 4.369865 47 H 4.901912 6.921629 6.028561 4.926377 4.844846 48 H 3.519747 5.195813 4.634683 4.446658 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367028 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0921551402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000027 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2561. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2792 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2415 613. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000118 -0.000004394 -0.000002144 2 9 -0.000001194 -0.000001777 -0.000000551 3 9 0.000001922 0.000004313 0.000001535 4 8 0.000000688 0.000001301 0.000000368 5 7 -0.000002720 0.000000921 0.000001462 6 7 -0.000003037 0.000001979 0.000001907 7 7 -0.000004109 0.000003381 0.000002974 8 7 0.000000852 -0.000001160 -0.000000855 9 7 0.000001270 0.000001556 0.000000459 10 6 -0.000003664 0.000003008 0.000002529 11 6 -0.000003449 0.000001933 0.000001974 12 6 -0.000002042 -0.000000271 0.000000468 13 6 0.000000027 -0.000000075 0.000000089 14 6 0.000000849 -0.000001461 -0.000001041 15 6 0.000002822 -0.000001199 -0.000001473 16 6 0.000000676 -0.000002150 -0.000001276 17 6 -0.000000025 -0.000003890 -0.000001933 18 6 0.000000396 -0.000002248 -0.000001312 19 6 0.000000692 0.000001050 -0.000000264 20 6 0.000000538 -0.000001445 -0.000000899 21 6 -0.000000175 -0.000002267 -0.000000886 22 6 0.000000194 -0.000001583 -0.000000744 23 6 0.000001033 0.000000059 -0.000000111 24 6 0.000001651 0.000000910 0.000000163 25 6 0.000001615 0.000000072 -0.000000410 26 6 0.000000257 0.000000657 0.000000262 27 6 0.000000995 0.000002223 0.000000786 28 6 0.000001244 0.000002819 0.000000959 29 6 0.000000540 0.000001853 0.000000789 30 6 -0.000000182 0.000000318 0.000000184 31 6 -0.000000354 -0.000000270 -0.000000089 32 1 -0.000004044 0.000004141 0.000003293 33 1 -0.000003494 0.000001325 0.000001763 34 1 0.000000701 0.000000833 0.000000174 35 1 0.000000323 -0.000002480 -0.000001279 36 1 -0.000000267 -0.000004867 -0.000002309 37 1 -0.000000911 -0.000003453 -0.000001427 38 1 -0.000000609 -0.000002079 -0.000000907 39 1 0.000002290 0.000002187 0.000000310 40 1 0.000002038 0.000000771 -0.000000272 41 1 0.000001495 0.000002975 0.000001030 42 1 0.000000743 0.000002364 0.000000936 43 1 -0.000000700 -0.000000495 -0.000000017 44 1 -0.000002568 -0.000001311 0.000000236 45 1 -0.000002195 -0.000000869 0.000000234 46 1 0.000003438 -0.000000211 -0.000001154 47 1 0.000003489 -0.000002241 -0.000002196 48 1 0.000003080 -0.000000756 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004867 RMS 0.000001840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000106 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= 7.73D-12 DEPred=-7.91D-12 R=-9.77D-01 Trust test=-9.77D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.83463604D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20457 0.79543 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 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 -0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 0.00000 0.00000 2.15138 A12 1.92696 0.00000 0.00000 -0.00000 0.00000 1.92697 A13 2.14274 -0.00000 -0.00000 0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 -0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 -0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 -0.00000 0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 -0.00000 0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 -0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 -0.00000 0.00000 1.92140 A25 1.90497 0.00000 -0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 -0.00000 0.00000 1.88714 A30 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 0.00000 1.89791 A38 1.89467 -0.00000 -0.00000 0.00000 -0.00000 1.89467 A39 1.98747 0.00000 -0.00000 0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 -0.00000 0.00000 -0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 -0.00000 0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 -0.00000 0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 -0.00000 0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 -0.00000 0.00000 2.08040 A54 2.08741 0.00000 -0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 -0.00000 -0.00000 0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 -0.00000 0.00000 2.09140 A57 2.09057 -0.00000 -0.00000 0.00000 -0.00000 2.09057 A58 2.09316 -0.00000 -0.00000 0.00000 -0.00000 2.09316 A59 2.09945 0.00000 0.00000 -0.00000 0.00000 2.09945 A60 2.08838 0.00000 -0.00000 0.00000 -0.00000 2.08838 A61 2.09128 0.00000 0.00000 -0.00000 0.00000 2.09128 A62 2.10352 -0.00000 -0.00000 0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 -0.00000 0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 0.00000 -0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 -0.00000 0.00000 2.08816 A70 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 -0.00000 0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00030 D98 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 -0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 -0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 -0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 -0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 -0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 0.00000 0.00198 D111 0.00904 -0.00000 -0.00000 0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 0.00000 0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.242050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963155 7.935205 6.652521 2 9 0 -2.032128 10.792567 2.892823 3 9 0 2.331539 9.568308 -0.072459 4 8 0 1.107687 8.410899 4.417658 5 7 0 1.139588 11.153875 5.063905 6 7 0 2.169579 10.877943 5.888376 7 7 0 2.735978 12.511865 4.433110 8 7 0 -0.479088 7.355686 6.488461 9 7 0 3.707045 4.240127 12.055722 10 6 0 3.099819 11.716751 5.474177 11 6 0 1.497549 12.123474 4.200595 12 6 0 -0.086626 10.387395 5.130822 13 6 0 -0.046796 9.169966 4.171862 14 6 0 -1.327756 8.298845 4.358227 15 6 0 -1.293944 7.069430 3.440523 16 6 0 -1.458091 7.853056 5.791287 17 6 0 -2.195121 7.250830 8.028190 18 6 0 -0.874513 7.014113 7.766944 19 6 0 2.935986 4.712615 11.333145 20 6 0 0.108777 6.431313 8.698234 21 6 0 -0.140770 6.387435 10.075641 22 6 0 0.780820 5.822364 10.942782 23 6 0 1.975717 5.298427 10.436271 24 6 0 2.241142 5.346092 9.063884 25 6 0 1.310395 5.910227 8.204075 26 6 0 0.049446 9.668486 2.734892 27 6 0 1.164458 9.370398 1.952913 28 6 0 1.249246 9.868022 0.661424 29 6 0 0.262432 10.663472 0.101311 30 6 0 -0.854618 10.967646 0.872849 31 6 0 -0.938853 10.468361 2.161504 32 1 0 4.072592 11.761399 5.942247 33 1 0 0.829889 12.506539 3.440774 34 1 0 1.008738 8.009125 5.298375 35 1 0 -2.196729 8.914563 4.111024 36 1 0 -2.751917 7.043192 8.929646 37 1 0 -1.053408 6.814275 10.477932 38 1 0 0.587622 5.791370 12.009056 39 1 0 3.170245 4.940138 8.680019 40 1 0 1.505420 5.945572 7.138531 41 1 0 1.961437 8.760585 2.358353 42 1 0 0.373066 11.032128 -0.911282 43 1 0 -1.659548 11.585380 0.492318 44 1 0 -0.930281 11.037353 4.891348 45 1 0 -0.179724 10.045064 6.163222 46 1 0 -0.401021 6.477162 3.649892 47 1 0 -2.177299 6.448386 3.604679 48 1 0 -1.274185 7.375584 2.392159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813176 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668260 4.225624 4.795681 0.000000 5 N 5.451242 3.860560 5.506087 2.818257 0.000000 6 N 5.965617 5.160907 6.105155 3.062177 1.347877 7 N 7.638830 5.297480 5.397058 4.412424 2.188721 8 N 2.556041 5.210825 7.472683 2.814170 4.367575 9 N 9.345573 12.642440 13.318194 9.082512 10.162542 10 C 7.242115 5.818452 5.997601 4.001684 2.080302 11 C 6.591769 3.992517 5.048108 3.739294 1.346685 12 C 4.074705 2.992955 5.795908 2.416924 1.447609 13 C 4.022867 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438744 3.838876 15 C 3.721930 3.834924 5.632900 2.919274 5.023956 16 C 1.735999 4.167893 7.189360 2.963319 4.262913 17 C 1.717763 6.240390 9.564616 5.028941 5.927987 18 C 2.540231 6.274858 8.846408 4.134955 5.338601 19 C 8.191043 11.527663 12.410919 8.052574 9.166256 20 C 3.985398 7.570126 9.576349 4.820779 6.047604 21 C 4.698850 8.635698 10.918525 6.137248 7.033901 22 C 6.073531 9.870027 11.737647 7.027417 7.944490 23 C 6.757352 10.156377 11.348652 6.831154 7.990476 24 C 6.293082 9.273992 10.065189 5.680245 7.137479 25 C 4.977055 7.951044 9.106333 4.542181 6.114384 26 C 5.237161 2.370959 3.619282 2.352255 2.969696 27 C 6.417420 3.622727 2.345928 2.645530 3.586039 28 C 7.574520 4.074474 1.341556 4.031444 4.587731 29 C 7.795268 3.615827 2.347506 4.941598 5.063323 30 C 6.859027 2.344670 3.606016 4.790957 4.645050 31 C 5.539307 1.354691 4.061545 3.675828 3.635076 32 H 8.040272 6.892403 6.634576 4.726614 3.121391 33 H 6.752748 3.380694 4.819850 4.219685 2.135455 34 H 4.197035 4.772954 5.746887 0.973076 3.156192 35 H 2.829445 2.244551 6.199526 3.356616 4.129590 36 H 2.454710 7.142768 10.642162 6.093045 6.854595 37 H 4.420111 8.620822 11.417237 6.629212 7.276884 38 H 6.774696 10.722909 12.777696 8.047467 8.791829 39 H 7.120376 9.736901 9.936260 5.870949 7.470634 40 H 4.915588 7.350758 8.112032 3.693126 5.618214 41 H 6.585798 4.512556 2.588095 2.256525 3.704495 42 H 8.827934 4.507056 2.584959 5.983988 6.025383 43 H 7.278137 2.555346 4.507364 5.757014 5.377803 44 H 4.105805 2.295231 6.118573 3.357970 2.080316 45 H 3.526812 3.832188 6.739247 2.715680 2.044149 46 H 4.207873 4.675081 5.556794 2.570020 5.122943 47 H 3.481026 4.404511 6.601884 3.911972 5.939083 48 H 4.616977 3.535664 4.887088 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447677 6.414616 0.000000 9 N 9.190243 11.290210 7.630518 0.000000 10 C 1.319282 1.359562 5.732036 9.979247 0.000000 11 C 2.202630 1.318566 5.645638 11.346015 2.086793 12 C 2.430018 3.601009 3.344917 10.006752 3.469656 13 C 3.282670 4.356646 2.974075 10.027457 4.252449 14 C 4.607001 5.853979 2.479453 10.053549 5.703582 15 C 5.700240 6.844384 3.167942 10.355506 6.711072 16 C 4.724336 6.413996 1.300721 8.886790 5.983580 17 C 6.065094 8.057222 2.307928 7.753767 7.382670 18 C 5.265425 7.373966 1.381142 6.861435 6.570152 19 C 8.261002 10.415315 6.489955 1.157538 9.133032 20 C 5.649312 7.878234 2.466404 5.387165 6.875807 21 C 6.560149 8.810361 3.730928 4.830874 7.750903 22 C 7.282482 9.536660 4.876414 3.507835 8.368225 23 C 7.200828 9.415393 5.083658 2.596174 8.190291 24 C 6.378899 8.546182 4.250991 3.510431 7.362650 25 C 5.547870 7.735250 2.869657 4.834082 6.661089 26 C 3.987758 4.264528 4.440459 11.389600 4.582995 27 C 4.332531 4.299984 5.227954 11.612544 4.652987 28 C 5.402589 4.840029 6.576726 12.943879 5.477682 29 C 6.096993 5.319724 7.230974 14.001166 6.166672 30 C 5.857416 5.287007 6.687479 13.824794 6.113178 31 C 4.870286 4.779172 5.350018 12.580573 5.370582 32 H 2.098774 2.151100 6.358180 9.699368 1.080449 33 H 3.230766 2.148938 6.126427 12.281243 3.148186 34 H 3.150518 4.899664 2.014178 8.194385 4.260283 35 H 5.106710 6.113584 3.321535 10.946375 6.145231 36 H 6.940876 8.957801 3.350043 7.703747 8.247741 37 H 6.925681 9.130271 4.066798 5.637160 8.143778 38 H 8.114095 10.352558 5.836259 3.484154 9.172018 39 H 6.637177 8.692288 4.894428 3.489060 7.496990 40 H 5.131498 7.207619 2.519779 5.651058 6.214393 41 H 4.121600 4.356217 4.998770 10.840694 4.443330 42 H 7.034670 6.027893 8.306539 15.012991 6.976960 43 H 6.654331 5.975689 7.432196 14.712762 6.891135 44 H 3.260155 3.978143 4.038443 10.910332 4.128314 45 H 2.507679 4.192817 2.725464 9.139247 3.744960 46 H 5.566476 6.846300 2.972435 9.619694 6.560273 47 H 6.612986 7.848080 3.467465 10.531953 7.687565 48 H 6.029059 6.828489 4.172800 11.314954 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333022 1.550266 0.000000 14 C 4.757623 2.549381 1.560270 0.000000 15 C 5.823529 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956349 2.519631 1.506444 2.483365 17 C 7.213110 4.762198 4.813487 3.913986 4.678859 18 C 6.667166 4.353038 4.272872 3.670875 4.347057 19 C 10.385721 8.933539 8.947008 8.926927 9.259609 20 C 7.386348 5.330591 5.292681 4.938316 5.478900 21 C 8.372717 6.360333 6.527321 6.144204 6.769026 22 C 9.256067 7.441159 7.598470 7.344073 7.883128 23 C 9.257082 7.635355 7.636897 7.540428 7.922602 24 C 8.374809 6.804574 6.617292 6.602954 6.862137 25 C 7.393735 5.607280 5.359721 5.239836 5.551375 26 C 3.205035 2.505160 1.524030 2.531367 3.009602 27 C 3.569656 3.563509 2.535950 3.625588 3.681192 28 C 4.204098 4.693593 3.806596 4.771751 4.692901 29 C 4.523411 5.049162 4.346903 5.122645 5.146822 30 C 4.235861 4.365413 3.842878 4.415226 4.688502 31 C 3.582366 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178721 6.607735 7.554661 33 H 1.081590 2.861299 3.526441 4.816829 5.837193 34 H 4.286248 2.623750 1.931511 2.535157 3.104349 35 H 4.894162 2.767987 2.165905 1.093312 2.160812 36 H 8.138252 5.720011 5.871742 4.950027 5.679510 37 H 8.608131 6.503340 6.806546 6.303174 7.046140 38 H 10.094334 8.299889 8.557980 8.275947 8.865297 39 H 8.629221 7.271631 6.968807 7.084547 7.205219 40 H 6.840906 5.127894 4.648357 4.614637 4.772291 41 H 3.862391 3.811516 2.736678 3.877047 3.824736 42 H 5.346661 6.093769 5.429759 6.175059 6.117198 43 H 4.899808 5.042318 4.687669 5.084944 5.405496 44 H 2.747937 1.091580 2.187542 2.818090 4.240466 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982363 4.193079 2.765704 2.163124 1.091755 47 H 6.787211 4.713365 3.502532 2.171118 1.092226 48 H 5.787522 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154593 3.757232 2.486659 3.723963 1.399860 26 C 3.861347 6.237159 5.763762 10.335509 6.785593 27 C 4.890112 7.258673 6.596396 10.621771 7.433172 28 C 6.140460 8.542985 7.946293 11.971171 8.814871 29 C 6.575291 8.973355 8.565769 12.989022 9.583416 30 C 5.852852 8.173774 7.947287 12.763694 9.096324 31 C 4.503859 6.807990 6.584598 11.500521 7.753975 32 H 6.773949 7.998788 7.095076 8.946453 7.191461 33 H 5.693388 7.603785 7.196352 11.290280 8.066552 34 H 2.520429 4.276869 3.260447 7.141408 3.854667 35 H 2.120299 4.255843 4.327322 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184768 5.878038 4.636286 2.673148 3.405366 40 H 3.773057 4.023580 2.683425 4.600162 2.149239 41 H 4.929687 7.190507 6.351822 9.893569 7.003710 42 H 7.640946 10.040317 9.644300 14.015377 10.657399 43 H 6.484589 8.710025 8.627454 13.633685 9.850302 44 H 3.350853 5.077141 4.945566 9.820748 6.065281 45 H 2.564655 3.917611 3.498760 8.054239 4.423654 46 H 2.756093 4.794461 4.178831 8.560468 5.074224 47 H 2.696593 4.495741 4.397926 9.428031 5.583077 48 H 3.437422 5.712139 5.401732 10.235144 6.524631 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093791 9.061964 7.971372 6.754737 27 C 8.751022 9.672304 9.444917 8.241371 7.146405 28 C 10.132823 11.058620 10.814647 9.593385 8.518184 29 C 10.859757 11.884550 11.769896 10.607429 9.452320 30 C 10.304333 11.425941 11.472135 10.405703 9.165787 31 C 8.940048 10.082331 10.183060 9.164762 7.896098 32 H 7.982283 8.432867 8.146358 7.365799 6.854328 33 H 9.077834 10.047921 10.109737 9.213198 8.150537 34 H 5.174312 6.057491 5.889049 4.773848 3.597146 35 H 6.796322 8.068482 8.396100 7.547152 6.170820 36 H 2.925988 4.245394 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343120 9.149832 8.788601 7.530016 6.536120 42 H 11.939417 12.954796 12.814475 11.632913 10.497723 43 H 11.007515 12.181131 12.313534 11.296719 10.024925 44 H 7.008706 8.169690 8.492719 7.736824 6.502478 45 H 5.356005 6.449654 6.740581 6.029492 4.845866 46 H 6.431642 7.416990 7.286511 6.129572 4.898055 47 H 6.784137 7.936632 8.077165 7.109191 5.797247 48 H 7.829237 8.930211 8.920996 7.809499 6.527303 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554558 5.485336 6.280386 7.059695 7.113806 33 H 3.026864 3.487269 3.855181 3.856283 3.435112 34 H 3.200808 3.615167 5.001465 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018361 4.062289 36 H 7.287989 8.332387 9.610018 10.006609 9.160407 37 H 8.325712 9.172166 10.535246 11.145493 10.466500 38 H 10.066370 10.689630 12.075826 12.870024 12.364829 39 H 8.212260 8.300864 9.605839 10.714764 10.652806 40 H 5.947436 6.223851 7.576553 8.563064 8.369575 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975056 4.899993 4.950435 4.019816 45 H 3.456556 4.470872 5.687097 6.109394 5.412456 46 H 3.350328 3.701523 4.811678 5.527910 5.299261 47 H 4.010482 4.736436 5.665498 5.999401 5.443904 48 H 2.669619 3.181069 3.946568 4.291781 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409411 0.000000 33 H 2.986495 4.162658 0.000000 34 H 4.436318 4.886853 4.869230 0.000000 35 H 2.792341 7.124762 4.744675 3.536190 0.000000 36 H 7.799149 8.818160 8.532596 5.316171 5.198978 37 H 9.084516 8.445255 9.245013 5.701571 6.801170 38 H 11.008118 9.197415 10.888877 7.080184 8.937889 39 H 9.483511 7.405351 9.496177 5.052357 8.091735 40 H 7.155480 6.468795 7.561484 2.809113 5.629087 41 H 3.371488 5.128953 4.060075 3.180576 4.515076 42 H 3.388359 7.822352 4.617680 6.935595 6.025901 43 H 2.133850 7.911393 3.967269 6.558013 4.529554 44 H 2.788525 5.163078 2.713093 3.618789 2.592110 45 H 4.095022 4.590951 3.806560 2.511065 3.091578 46 H 4.293510 7.293234 6.157293 2.655528 3.062373 47 H 4.447100 8.529564 6.765446 3.931329 2.517695 48 H 3.119442 7.773450 5.643884 3.749560 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267226 8.877216 10.190176 7.484684 5.566180 42 H 11.068920 12.228626 13.944415 11.701693 9.589305 43 H 9.644337 11.083471 13.086466 11.598474 9.273436 44 H 5.964858 7.004246 8.971407 8.267066 6.075254 45 H 4.824988 5.460590 7.270249 6.604304 4.538367 46 H 5.807142 6.867414 8.445315 6.357559 4.010949 47 H 5.388808 6.974139 8.871866 7.525298 5.128680 48 H 6.710656 8.108238 9.922739 8.075985 5.683237 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947206 4.492619 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530340 6.492398 6.135801 4.755698 4.369865 47 H 4.901911 6.921629 6.028562 4.926376 4.844847 48 H 3.519747 5.195814 4.634684 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923062662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000022 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3123 1513. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000022 -0.000004293 -0.000002118 2 9 -0.000001160 -0.000001817 -0.000000531 3 9 0.000001968 0.000004328 0.000001511 4 8 0.000000706 0.000001274 0.000000422 5 7 -0.000002869 0.000001081 0.000001397 6 7 -0.000002958 0.000001979 0.000001934 7 7 -0.000004052 0.000003154 0.000002814 8 7 0.000000751 -0.000001305 -0.000000940 9 7 0.000001205 0.000001520 0.000000383 10 6 -0.000003706 0.000003214 0.000002738 11 6 -0.000003453 0.000001853 0.000001976 12 6 -0.000002037 -0.000000393 0.000000433 13 6 0.000000002 0.000000063 -0.000000008 14 6 0.000000891 -0.000001529 -0.000001022 15 6 0.000002863 -0.000001175 -0.000001476 16 6 0.000000591 -0.000002166 -0.000001300 17 6 0.000000006 -0.000003856 -0.000001900 18 6 0.000000422 -0.000002268 -0.000001192 19 6 0.000001061 0.000000901 0.000000102 20 6 0.000000595 -0.000001448 -0.000000900 21 6 -0.000000153 -0.000002233 -0.000001049 22 6 -0.000000004 -0.000001471 -0.000000714 23 6 0.000000888 0.000000107 -0.000000223 24 6 0.000001630 0.000000912 -0.000000079 25 6 0.000001454 0.000000142 -0.000000375 26 6 0.000000239 0.000000654 0.000000228 27 6 0.000000977 0.000002255 0.000000808 28 6 0.000001177 0.000002803 0.000001034 29 6 0.000000594 0.000001859 0.000000733 30 6 -0.000000221 0.000000287 0.000000209 31 6 -0.000000326 -0.000000329 0.000000009 32 1 -0.000004045 0.000004169 0.000003318 33 1 -0.000003466 0.000001299 0.000001749 34 1 0.000000706 0.000000840 0.000000192 35 1 0.000000324 -0.000002463 -0.000001299 36 1 -0.000000269 -0.000004849 -0.000002304 37 1 -0.000000892 -0.000003434 -0.000001412 38 1 -0.000000575 -0.000002082 -0.000000855 39 1 0.000002324 0.000002125 0.000000325 40 1 0.000002040 0.000000749 -0.000000267 41 1 0.000001497 0.000003023 0.000001012 42 1 0.000000735 0.000002362 0.000000925 43 1 -0.000000720 -0.000000508 -0.000000038 44 1 -0.000002566 -0.000001279 0.000000203 45 1 -0.000002162 -0.000000844 0.000000235 46 1 0.000003405 -0.000000194 -0.000001169 47 1 0.000003470 -0.000002254 -0.000002193 48 1 0.000003091 -0.000000760 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004849 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000011 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= 1.09D-11 DEPred=-4.24D-11 R=-2.57D-01 Trust test=-2.57D-01 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.08149514D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.312903D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963155 7.935202 6.652520 2 9 0 -2.032127 10.792568 2.892824 3 9 0 2.331538 9.568309 -0.072460 4 8 0 1.107687 8.410897 4.417657 5 7 0 1.139589 11.153873 5.063905 6 7 0 2.169581 10.877939 5.888375 7 7 0 2.735978 12.511864 4.433111 8 7 0 -0.479088 7.355686 6.488460 9 7 0 3.707045 4.240131 12.055723 10 6 0 3.099821 11.716748 5.474176 11 6 0 1.497549 12.123474 4.200597 12 6 0 -0.086626 10.387393 5.130822 13 6 0 -0.046796 9.169965 4.171861 14 6 0 -1.327756 8.298844 4.358226 15 6 0 -1.293944 7.069430 3.440522 16 6 0 -1.458091 7.853055 5.791286 17 6 0 -2.195122 7.250828 8.028189 18 6 0 -0.874514 7.014112 7.766944 19 6 0 2.935986 4.712618 11.333146 20 6 0 0.108777 6.431313 8.698234 21 6 0 -0.140771 6.387437 10.075640 22 6 0 0.780820 5.822366 10.942782 23 6 0 1.975717 5.298430 10.436272 24 6 0 2.241143 5.346093 9.063885 25 6 0 1.310395 5.910227 8.204076 26 6 0 0.049446 9.668487 2.734891 27 6 0 1.164457 9.370398 1.952913 28 6 0 1.249245 9.868023 0.661424 29 6 0 0.262431 10.663474 0.101311 30 6 0 -0.854618 10.967648 0.872850 31 6 0 -0.938853 10.468362 2.161505 32 1 0 4.072594 11.761395 5.942245 33 1 0 0.829888 12.506541 3.440778 34 1 0 1.008738 8.009124 5.298374 35 1 0 -2.196729 8.914562 4.111023 36 1 0 -2.751918 7.043190 8.929644 37 1 0 -1.053408 6.814277 10.477931 38 1 0 0.587622 5.791372 12.009056 39 1 0 3.170245 4.940140 8.680021 40 1 0 1.505421 5.945572 7.138531 41 1 0 1.961436 8.760585 2.358352 42 1 0 0.373065 11.032130 -0.911281 43 1 0 -1.659548 11.585383 0.492320 44 1 0 -0.930281 11.037352 4.891349 45 1 0 -0.179723 10.045062 6.163222 46 1 0 -0.401022 6.477162 3.649891 47 1 0 -2.177300 6.448386 3.604678 48 1 0 -1.274185 7.375583 2.392158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813176 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668261 4.225624 4.795681 0.000000 5 N 5.451243 3.860559 5.506088 2.818257 0.000000 6 N 5.965618 5.160907 6.105154 3.062177 1.347877 7 N 7.638831 5.297479 5.397059 4.412425 2.188721 8 N 2.556041 5.210825 7.472683 2.814170 4.367574 9 N 9.345573 12.642439 13.318195 9.082512 10.162539 10 C 7.242117 5.818451 5.997601 4.001684 2.080302 11 C 6.591770 3.992517 5.048110 3.739295 1.346685 12 C 4.074706 2.992955 5.795909 2.416924 1.447609 13 C 4.022867 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838876 15 C 3.721929 3.834924 5.632900 2.919274 5.023956 16 C 1.735999 4.167893 7.189360 2.963319 4.262912 17 C 1.717763 6.240390 9.564616 5.028941 5.927987 18 C 2.540231 6.274858 8.846408 4.134955 5.338600 19 C 8.191043 11.527661 12.410920 8.052574 9.166253 20 C 3.985398 7.570125 9.576350 4.820780 6.047602 21 C 4.698850 8.635697 10.918525 6.137248 7.033898 22 C 6.073531 9.870025 11.737647 7.027417 7.944487 23 C 6.757352 10.156376 11.348653 6.831154 7.990473 24 C 6.293082 9.273991 10.065191 5.680245 7.137476 25 C 4.977055 7.951044 9.106334 4.542181 6.114382 26 C 5.237161 2.370959 3.619282 2.352255 2.969696 27 C 6.417420 3.622727 2.345928 2.645530 3.586039 28 C 7.574519 4.074474 1.341556 4.031444 4.587731 29 C 7.795268 3.615827 2.347506 4.941598 5.063323 30 C 6.859026 2.344670 3.606016 4.790957 4.645050 31 C 5.539307 1.354691 4.061545 3.675827 3.635076 32 H 8.040274 6.892402 6.634574 4.726614 3.121391 33 H 6.752748 3.380693 4.819854 4.219687 2.135455 34 H 4.197036 4.772954 5.746887 0.973076 3.156192 35 H 2.829445 2.244551 6.199526 3.356615 4.129590 36 H 2.454710 7.142768 10.642162 6.093045 6.854595 37 H 4.420111 8.620820 11.417237 6.629212 7.276882 38 H 6.774696 10.722907 12.777696 8.047467 8.791826 39 H 7.120376 9.736901 9.936261 5.870950 7.470632 40 H 4.915588 7.350758 8.112033 3.693126 5.618213 41 H 6.585798 4.512556 2.588095 2.256525 3.704495 42 H 8.827934 4.507056 2.584959 5.983988 6.025383 43 H 7.278137 2.555346 4.507364 5.757014 5.377803 44 H 4.105805 2.295231 6.118574 3.357970 2.080316 45 H 3.526814 3.832188 6.739247 2.715680 2.044149 46 H 4.207873 4.675082 5.556795 2.570019 5.122944 47 H 3.481025 4.404512 6.601884 3.911972 5.939083 48 H 4.616977 3.535665 4.887088 3.293605 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447676 6.414615 0.000000 9 N 9.190239 11.290206 7.630518 0.000000 10 C 1.319282 1.359562 5.732035 9.979243 0.000000 11 C 2.202630 1.318566 5.645637 11.346012 2.086793 12 C 2.430018 3.601009 3.344915 10.006749 3.469656 13 C 3.282670 4.356647 2.974074 10.027456 4.252449 14 C 4.607000 5.853980 2.479453 10.053549 5.703582 15 C 5.700240 6.844384 3.167943 10.355507 6.711072 16 C 4.724336 6.413996 1.300721 8.886790 5.983580 17 C 6.065094 8.057222 2.307928 7.753767 7.382671 18 C 5.265424 7.373965 1.381142 6.861435 6.570152 19 C 8.260999 10.415312 6.489955 1.157538 9.133028 20 C 5.649310 7.878233 2.466404 5.387165 6.875806 21 C 6.560147 8.810359 3.730928 4.830874 7.750901 22 C 7.282480 9.536658 4.876414 3.507835 8.368223 23 C 7.200825 9.415390 5.083658 2.596174 8.190288 24 C 6.378895 8.546180 4.250991 3.510431 7.362647 25 C 5.547867 7.735248 2.869657 4.834082 6.661087 26 C 3.987757 4.264528 4.440459 11.389600 4.582995 27 C 4.332530 4.299984 5.227954 11.612544 4.652987 28 C 5.402588 4.840030 6.576726 12.943879 5.477682 29 C 6.096992 5.319724 7.230974 14.001167 6.166672 30 C 5.857415 5.287007 6.687479 13.824793 6.113177 31 C 4.870285 4.779171 5.350017 12.580572 5.370581 32 H 2.098774 2.151100 6.358179 9.699364 1.080449 33 H 3.230766 2.148938 6.126426 12.281240 3.148186 34 H 3.150517 4.899664 2.014178 8.194384 4.260282 35 H 5.106710 6.113585 3.321535 10.946375 6.145231 36 H 6.940877 8.957801 3.350043 7.703747 8.247742 37 H 6.925680 9.130268 4.066798 5.637160 8.143777 38 H 8.114093 10.352555 5.836259 3.484154 9.172016 39 H 6.637174 8.692286 4.894428 3.489060 7.496987 40 H 5.131496 7.207618 2.519779 5.651058 6.214392 41 H 4.121599 4.356218 4.998770 10.840695 4.443330 42 H 7.034669 6.027893 8.306539 15.012991 6.976959 43 H 6.654330 5.975688 7.432195 14.712762 6.891134 44 H 3.260156 3.978143 4.038441 10.910328 4.128315 45 H 2.507679 4.192817 2.725462 9.139243 3.744960 46 H 5.566475 6.846300 2.972436 9.619695 6.560272 47 H 6.612986 7.848080 3.467466 10.531955 7.687565 48 H 6.029059 6.828490 4.172801 11.314955 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333023 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823530 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956349 2.519631 1.506444 2.483365 17 C 7.213109 4.762198 4.813487 3.913986 4.678858 18 C 6.667165 4.353037 4.272872 3.670875 4.347057 19 C 10.385718 8.933537 8.947007 8.926927 9.259611 20 C 7.386347 5.330589 5.292681 4.938316 5.478901 21 C 8.372714 6.360331 6.527320 6.144204 6.769026 22 C 9.256064 7.441156 7.598469 7.344073 7.883129 23 C 9.257079 7.635352 7.636896 7.540429 7.922603 24 C 8.374807 6.804571 6.617292 6.602954 6.862138 25 C 7.393734 5.607278 5.359721 5.239837 5.551376 26 C 3.205036 2.505160 1.524030 2.531367 3.009603 27 C 3.569658 3.563509 2.535950 3.625588 3.681192 28 C 4.204100 4.693593 3.806596 4.771751 4.692901 29 C 4.523412 5.049162 4.346903 5.122645 5.146823 30 C 4.235861 4.365413 3.842878 4.415226 4.688502 31 C 3.582366 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178720 6.607735 7.554660 33 H 1.081590 2.861299 3.526442 4.816830 5.837195 34 H 4.286248 2.623749 1.931511 2.535157 3.104350 35 H 4.894162 2.767988 2.165905 1.093312 2.160812 36 H 8.138251 5.720011 5.871742 4.950027 5.679510 37 H 8.608129 6.503338 6.806545 6.303174 7.046140 38 H 10.094331 8.299887 8.557979 8.275946 8.865297 39 H 8.629220 7.271629 6.968807 7.084548 7.205221 40 H 6.840906 5.127893 4.648357 4.614638 4.772292 41 H 3.862393 3.811516 2.736678 3.877047 3.824736 42 H 5.346662 6.093769 5.429759 6.175059 6.117198 43 H 4.899808 5.042318 4.687669 5.084944 5.405497 44 H 2.747936 1.091580 2.187542 2.818090 4.240467 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982365 4.193079 2.765704 2.163124 1.091755 47 H 6.787212 4.713365 3.502533 2.171118 1.092226 48 H 5.787523 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154593 3.757232 2.486659 3.723963 1.399860 26 C 3.861347 6.237159 5.763762 10.335508 6.785592 27 C 4.890112 7.258673 6.596396 10.621771 7.433172 28 C 6.140460 8.542985 7.946293 11.971172 8.814871 29 C 6.575291 8.973355 8.565769 12.989022 9.583416 30 C 5.852852 8.173774 7.947287 12.763694 9.096323 31 C 4.503859 6.807990 6.584598 11.500520 7.753974 32 H 6.773949 7.998789 7.095075 8.946449 7.191459 33 H 5.693387 7.603785 7.196351 11.290277 8.066550 34 H 2.520429 4.276870 3.260448 7.141408 3.854667 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184768 5.878038 4.636286 2.673148 3.405366 40 H 3.773058 4.023580 2.683425 4.600162 2.149239 41 H 4.929687 7.190507 6.351822 9.893570 7.003710 42 H 7.640946 10.040317 9.644300 14.015378 10.657399 43 H 6.484589 8.710025 8.627453 13.633684 9.850301 44 H 3.350853 5.077140 4.945565 9.820745 6.065279 45 H 2.564654 3.917611 3.498759 8.054236 4.423652 46 H 2.756093 4.794460 4.178832 8.560470 5.074225 47 H 2.696593 4.495741 4.397926 9.428033 5.583078 48 H 3.437422 5.712139 5.401733 10.235145 6.524632 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042889 9.093790 9.061963 7.971372 6.754738 27 C 8.751022 9.672304 9.444917 8.241372 7.146406 28 C 10.132823 11.058620 10.814647 9.593386 8.518185 29 C 10.859756 11.884550 11.769896 10.607429 9.452321 30 C 10.304332 11.425940 11.472134 10.405703 9.165787 31 C 8.940046 10.082330 10.183059 9.164762 7.896098 32 H 7.982282 8.432865 8.146354 7.365796 6.854326 33 H 9.077831 10.047918 10.109734 9.213196 8.150536 34 H 5.174313 6.057491 5.889049 4.773848 3.597146 35 H 6.796321 8.068482 8.396100 7.547153 6.170820 36 H 2.925988 4.245394 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343120 9.149832 8.788602 7.530017 6.536121 42 H 11.939416 12.954795 12.814476 11.632913 10.497724 43 H 11.007514 12.181129 12.313534 11.296718 10.024925 44 H 7.008703 8.169687 8.492716 7.736821 6.502475 45 H 5.356002 6.449651 6.740578 6.029489 4.845863 46 H 6.431643 7.416991 7.286512 6.129574 4.898056 47 H 6.784138 7.936633 8.077167 7.109193 5.797248 48 H 7.829237 8.930212 8.920997 7.809500 6.527304 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554557 5.485335 6.280385 7.059694 7.113805 33 H 3.026866 3.487272 3.855184 3.856286 3.435113 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968255 5.018361 4.062289 36 H 7.287989 8.332387 9.610018 10.006608 9.160407 37 H 8.325711 9.172166 10.535245 11.145492 10.466499 38 H 10.066369 10.689630 12.075826 12.870023 12.364828 39 H 8.212260 8.300865 9.605840 10.714765 10.652806 40 H 5.947437 6.223852 7.576554 8.563065 8.369575 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975056 4.899993 4.950435 4.019816 45 H 3.456556 4.470872 5.687097 6.109394 5.412456 46 H 3.350328 3.701524 4.811679 5.527910 5.299262 47 H 4.010482 4.736435 5.665498 5.999402 5.443904 48 H 2.669620 3.181069 3.946568 4.291782 3.922660 31 32 33 34 35 31 C 0.000000 32 H 6.409410 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436318 4.886852 4.869231 0.000000 35 H 2.792341 7.124762 4.744676 3.536190 0.000000 36 H 7.799149 8.818161 8.532596 5.316172 5.198978 37 H 9.084515 8.445254 9.245010 5.701571 6.801169 38 H 11.008116 9.197412 10.888874 7.080184 8.937888 39 H 9.483511 7.405348 9.496176 5.052356 8.091735 40 H 7.155480 6.468793 7.561484 2.809114 5.629087 41 H 3.371487 5.128952 4.060078 3.180576 4.515075 42 H 3.388359 7.822351 4.617682 6.935595 6.025901 43 H 2.133850 7.911391 3.967269 6.558013 4.529554 44 H 2.788526 5.163078 2.713092 3.618788 2.592110 45 H 4.095022 4.590951 3.806560 2.511065 3.091579 46 H 4.293511 7.293233 6.157295 2.655528 3.062373 47 H 4.447100 8.529564 6.765447 3.931329 2.517695 48 H 3.119443 7.773449 5.643886 3.749560 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267227 8.877217 10.190176 7.484685 5.566181 42 H 11.068920 12.228625 13.944415 11.701694 9.589306 43 H 9.644337 11.083469 13.086464 11.598474 9.273436 44 H 5.964857 7.004243 8.971404 8.267063 6.075253 45 H 4.824988 5.460587 7.270245 6.604301 4.538365 46 H 5.807142 6.867415 8.445316 6.357561 4.010950 47 H 5.388808 6.974140 8.871868 7.525301 5.128682 48 H 6.710656 8.108238 9.922740 8.075986 5.683238 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947206 4.492619 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530340 6.492399 6.135802 4.755699 4.369865 47 H 4.901910 6.921630 6.028563 4.926377 4.844847 48 H 3.519747 5.195814 4.634685 4.446659 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923484407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000003 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1360 733. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 -0.000004158 -0.000002043 2 9 -0.000001202 -0.000001844 -0.000000545 3 9 0.000001949 0.000004350 0.000001584 4 8 0.000000782 0.000001325 0.000000417 5 7 -0.000002774 0.000001046 0.000001432 6 7 -0.000003089 0.000002150 0.000002016 7 7 -0.000004011 0.000003124 0.000002787 8 7 0.000000756 -0.000001426 -0.000000815 9 7 0.000001187 0.000001476 0.000000329 10 6 -0.000003793 0.000003260 0.000002828 11 6 -0.000003386 0.000001635 0.000001829 12 6 -0.000001926 -0.000000329 0.000000420 13 6 -0.000000006 -0.000000041 0.000000047 14 6 0.000000879 -0.000001566 -0.000001084 15 6 0.000002854 -0.000001148 -0.000001443 16 6 0.000000645 -0.000002253 -0.000001219 17 6 0.000000044 -0.000003884 -0.000001910 18 6 0.000000457 -0.000002195 -0.000001359 19 6 0.000001095 0.000000908 0.000000168 20 6 0.000000560 -0.000001418 -0.000000882 21 6 -0.000000165 -0.000002224 -0.000001057 22 6 -0.000000023 -0.000001494 -0.000000733 23 6 0.000000890 0.000000090 -0.000000258 24 6 0.000001636 0.000000902 -0.000000057 25 6 0.000001458 0.000000178 -0.000000392 26 6 0.000000202 0.000000658 0.000000319 27 6 0.000001131 0.000002251 0.000000744 28 6 0.000001191 0.000002826 0.000000939 29 6 0.000000567 0.000001833 0.000000759 30 6 -0.000000197 0.000000237 0.000000158 31 6 -0.000000440 -0.000000198 -0.000000076 32 1 -0.000004048 0.000004201 0.000003343 33 1 -0.000003481 0.000001290 0.000001670 34 1 0.000000659 0.000000839 0.000000214 35 1 0.000000298 -0.000002430 -0.000001326 36 1 -0.000000270 -0.000004839 -0.000002316 37 1 -0.000000882 -0.000003444 -0.000001414 38 1 -0.000000579 -0.000002101 -0.000000839 39 1 0.000002320 0.000002132 0.000000324 40 1 0.000002040 0.000000767 -0.000000257 41 1 0.000001519 0.000003024 0.000001046 42 1 0.000000733 0.000002341 0.000000948 43 1 -0.000000708 -0.000000544 -0.000000031 44 1 -0.000002636 -0.000001252 0.000000159 45 1 -0.000002180 -0.000000866 0.000000280 46 1 0.000003429 -0.000000194 -0.000001157 47 1 0.000003477 -0.000002247 -0.000002186 48 1 0.000003091 -0.000000749 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004839 RMS 0.000001837 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 0.000000115 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 Trust test= 0.00D+00 RLast= 5.77D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.38668124D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73559 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87361 A3 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26012 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92696 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00001 -0.00001 1.85666 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 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0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 -0.00000 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0.00000 -0.00000 -0.00000 0.00919 D84 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D85 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11464 -0.00000 0.00000 -0.00000 -0.00000 -3.11464 D88 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D89 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D90 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D92 -3.12978 -0.00000 0.00000 -0.00000 -0.00000 -3.12979 D93 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D94 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D95 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D96 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 0.00000 0.00000 -3.10786 D102 0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-1.164016D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963117 7.935328 6.652578 2 9 0 -2.032150 10.792524 2.892770 3 9 0 2.331571 9.568279 -0.072438 4 8 0 1.107699 8.410966 4.417702 5 7 0 1.139546 11.153942 5.063895 6 7 0 2.169492 10.878074 5.888444 7 7 0 2.735967 12.511889 4.433090 8 7 0 -0.479081 7.355692 6.488473 9 7 0 3.707022 4.239950 12.055651 10 6 0 3.099751 11.716857 5.474239 11 6 0 1.497553 12.123476 4.200532 12 6 0 -0.086664 10.387454 5.130797 13 6 0 -0.046798 9.170001 4.171870 14 6 0 -1.327744 8.298860 4.358245 15 6 0 -1.293906 7.069429 3.440564 16 6 0 -1.458076 7.853097 5.791312 17 6 0 -2.195086 7.250935 8.028240 18 6 0 -0.874495 7.014153 7.766969 19 6 0 2.935970 4.712480 11.333093 20 6 0 0.108788 6.431312 8.698241 21 6 0 -0.140748 6.387416 10.075649 22 6 0 0.780834 5.822301 10.942770 23 6 0 1.975711 5.298339 10.436240 24 6 0 2.241125 5.346021 9.063851 25 6 0 1.310385 5.910200 8.204062 26 6 0 0.049448 9.668483 2.734887 27 6 0 1.164473 9.370397 1.952927 28 6 0 1.249264 9.867989 0.661426 29 6 0 0.262439 10.663404 0.101283 30 6 0 -0.854625 10.967575 0.872802 31 6 0 -0.938862 10.468322 2.161470 32 1 0 4.072497 11.761545 5.942362 33 1 0 0.829936 12.506483 3.440645 34 1 0 1.008733 8.009182 5.298414 35 1 0 -2.196726 8.914559 4.111026 36 1 0 -2.751875 7.043334 8.929708 37 1 0 -1.053370 6.814272 10.477957 38 1 0 0.587645 5.791292 12.009046 39 1 0 3.170211 4.940047 8.679970 40 1 0 1.505401 5.945557 7.138516 41 1 0 1.961462 8.760612 2.358391 42 1 0 0.373075 11.032037 -0.911318 43 1 0 -1.659564 11.585282 0.492247 44 1 0 -0.930321 11.037398 4.891288 45 1 0 -0.179781 10.045148 6.163204 46 1 0 -0.400972 6.477182 3.649947 47 1 0 -2.177250 6.448371 3.604730 48 1 0 -1.274149 7.375563 2.392195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813151 0.000000 3 F 8.713557 5.416022 0.000000 4 O 4.668237 4.225622 4.795685 0.000000 5 N 5.451168 3.860578 5.506102 2.818244 0.000000 6 N 5.965512 5.160928 6.105239 3.062207 1.347877 7 N 7.638757 5.297523 5.397050 4.412377 2.188721 8 N 2.556040 5.210846 7.472674 2.814172 4.367617 9 N 9.345575 12.642496 13.318164 9.082517 10.162670 10 C 7.242017 5.818486 5.997675 4.001682 2.080303 11 C 6.591714 3.992553 5.048058 3.739236 1.346685 12 C 4.074643 2.992952 5.795909 2.416922 1.447609 13 C 4.022840 2.865362 4.881538 1.403364 2.477730 14 C 2.840874 2.976938 5.884977 2.438746 3.838875 15 C 3.721972 3.834908 5.632896 2.919284 5.023956 16 C 1.735998 4.167894 7.189356 2.963312 4.262904 17 C 1.717763 6.240388 9.564606 5.028920 5.927948 18 C 2.540231 6.274876 8.846396 4.134945 5.338616 19 C 8.191044 11.527715 12.410892 8.052578 9.166374 20 C 3.985398 7.570157 9.576332 4.820774 6.047658 21 C 4.698852 8.635746 10.918512 6.137241 7.033960 22 C 6.073533 9.870081 11.737630 7.027414 7.944573 23 C 6.757353 10.156424 11.348627 6.831155 7.990578 24 C 6.293082 9.274023 10.065159 5.680250 7.137581 25 C 4.977054 7.951066 9.106306 4.542184 6.114463 26 C 5.237143 2.370958 3.619282 2.352256 2.969710 27 C 6.417409 3.622727 2.345928 2.645533 3.586052 28 C 7.574511 4.074474 1.341555 4.031447 4.587749 29 C 7.795259 3.615828 2.347506 4.941600 5.063345 30 C 6.859014 2.344671 3.606016 4.790958 4.645074 31 C 5.539289 1.354690 4.061545 3.675828 3.635097 32 H 8.040162 6.892440 6.634686 4.726627 3.121391 33 H 6.752719 3.380733 4.819720 4.219604 2.135455 34 H 4.197000 4.772953 5.746889 0.973076 3.156204 35 H 2.829441 2.244545 6.199531 3.356617 4.129589 36 H 2.454709 7.142761 10.642152 6.093022 6.854543 37 H 4.420116 8.620879 11.417233 6.629203 7.276928 38 H 6.774699 10.722972 12.777682 8.047462 8.791912 39 H 7.120374 9.736925 9.936221 5.870959 7.470748 40 H 4.915585 7.350763 8.111999 3.693134 5.618289 41 H 6.585788 4.512556 2.588095 2.256530 3.704500 42 H 8.827927 4.507057 2.584959 5.983990 6.025406 43 H 7.278124 2.555347 4.507364 5.757015 5.377829 44 H 4.105757 2.295226 6.118564 3.357969 2.080319 45 H 3.526724 3.832177 6.739252 2.715683 2.044145 46 H 4.207917 4.675065 5.556782 2.570030 5.122942 47 H 3.481092 4.404498 6.601882 3.911979 5.939082 48 H 4.617013 3.535641 4.887089 3.293621 5.219200 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447712 6.414632 0.000000 9 N 9.190382 11.290322 7.630516 0.000000 10 C 1.319282 1.359561 5.732056 9.979374 0.000000 11 C 2.202629 1.318567 5.645664 11.346128 2.086793 12 C 2.430017 3.601010 3.344974 10.006871 3.469656 13 C 3.282695 4.356632 2.974094 10.027491 4.252460 14 C 4.607008 5.853971 2.479449 10.053541 5.703583 15 C 5.700265 6.844367 3.167907 10.355431 6.711084 16 C 4.724317 6.413978 1.300721 8.886788 5.983558 17 C 6.065015 8.057173 2.307927 7.753771 7.382593 18 C 5.265415 7.373961 1.381142 6.861435 6.570135 19 C 8.261128 10.415414 6.489953 1.157538 9.133143 20 C 5.649349 7.878262 2.466402 5.387166 6.875830 21 C 6.560175 8.810399 3.730932 4.830875 7.750919 22 C 7.282542 9.536722 4.876416 3.507836 8.368273 23 C 7.200933 9.415472 5.083656 2.596174 8.190378 24 C 6.379024 8.546256 4.250984 3.510430 7.362751 25 C 5.547965 7.735297 2.869648 4.834082 6.661158 26 C 3.987809 4.264532 4.440468 11.389621 4.583037 27 C 4.332603 4.299973 5.227952 11.612539 4.653043 28 C 5.402667 4.840035 6.576723 12.943869 5.477753 29 C 6.097063 5.319755 7.230976 14.001173 6.166746 30 C 5.857471 5.287051 6.687488 13.824821 6.113243 31 C 4.870329 4.779205 5.350030 12.580608 5.370631 32 H 2.098775 2.151100 6.358194 9.699498 1.080449 33 H 3.230766 2.148938 6.126453 12.281349 3.148187 34 H 3.150561 4.899642 2.014171 8.194396 4.260296 35 H 5.106708 6.113589 3.321540 10.946382 6.145233 36 H 6.940775 8.957739 3.350042 7.703755 8.247642 37 H 6.925673 9.130298 4.066807 5.637161 8.143767 38 H 8.114145 10.352624 5.836264 3.484156 9.172061 39 H 6.637334 8.692373 4.894418 3.489058 7.497121 40 H 5.131609 7.207658 2.519763 5.651057 6.214472 41 H 4.121674 4.356181 4.998763 10.840674 4.443376 42 H 7.034742 6.027928 8.306539 15.012993 6.977040 43 H 6.654379 5.975746 7.432207 14.712800 6.891200 44 H 3.260145 3.978158 4.038511 10.910469 4.128314 45 H 2.507657 4.192815 2.725537 9.139392 3.744946 46 H 5.566508 6.846269 2.972392 9.619599 6.560282 47 H 6.613001 7.848065 3.467418 10.531850 7.687571 48 H 6.029097 6.828480 4.172772 11.314881 6.890344 11 12 13 14 15 11 C 0.000000 12 C 2.527630 0.000000 13 C 3.332996 1.550265 0.000000 14 C 4.757612 2.549380 1.560271 0.000000 15 C 5.823503 3.914538 2.549997 1.534530 0.000000 16 C 5.431617 2.956352 2.519630 1.506444 2.483365 17 C 7.213084 4.762181 4.813475 3.913987 4.678871 18 C 6.667178 4.353072 4.272880 3.670873 4.347038 19 C 10.385824 8.933652 8.947040 8.926920 9.259540 20 C 7.386392 5.330658 5.292699 4.938312 5.478860 21 C 8.372778 6.360407 6.527343 6.144208 6.768992 22 C 9.256147 7.441250 7.598497 7.344074 7.883081 23 C 9.257169 7.635457 7.636926 7.540422 7.922539 24 C 8.374883 6.804672 6.617317 6.602940 6.862064 25 C 7.393787 5.607362 5.359741 5.239822 5.551311 26 C 3.205014 2.505160 1.524030 2.531366 3.009595 27 C 3.569610 3.563510 2.535950 3.625588 3.681188 28 C 4.204062 4.693594 3.806596 4.771750 4.692894 29 C 4.523401 5.049161 4.346902 5.122643 5.146811 30 C 4.235875 4.365412 3.842877 4.415223 4.688487 31 C 3.582378 3.090257 2.554041 3.111851 3.648920 32 H 3.129744 4.454816 5.178739 6.607740 7.554682 33 H 1.081590 2.861303 3.526396 4.816811 5.837145 34 H 4.286222 2.623769 1.931514 2.535145 3.104334 35 H 4.894165 2.767979 2.165904 1.093312 2.160812 36 H 8.138217 5.719983 5.871727 4.950027 5.679529 37 H 8.608189 6.503404 6.806569 6.303187 7.046124 38 H 10.094423 8.299982 8.558009 8.275951 8.865255 39 H 8.629298 7.271733 6.968832 7.084527 7.205135 40 H 6.840942 5.127968 4.648370 4.614613 4.772217 41 H 3.862324 3.811518 2.736679 3.877049 3.824738 42 H 5.346654 6.093768 5.429758 6.175057 6.117186 43 H 4.899839 5.042316 4.687667 5.084940 5.405480 44 H 2.747959 1.091581 2.187544 2.818097 4.240468 45 H 3.314360 1.091654 2.179215 2.761380 4.184369 46 H 5.982323 4.193082 2.765704 2.163123 1.091754 47 H 6.787191 4.713364 3.502533 2.171118 1.092227 48 H 5.787495 4.240465 2.809562 2.172717 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430972 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738375 6.610110 5.703910 0.000000 20 C 3.595381 2.535453 1.474387 4.229633 0.000000 21 C 4.715836 3.026195 2.502236 3.721931 1.400517 22 C 5.972802 4.403588 3.774432 2.455334 2.420837 23 C 6.316093 5.196792 4.265290 1.438637 2.790998 24 C 5.538864 4.937728 3.764526 2.456348 2.420410 25 C 4.154586 3.757235 2.486657 3.723963 1.399860 26 C 3.861345 6.237151 5.763765 10.335528 6.785601 27 C 4.890109 7.258662 6.596390 10.621766 7.433165 28 C 6.140456 8.542977 7.946286 11.971162 8.814864 29 C 6.575289 8.973350 8.565769 12.989028 9.583418 30 C 5.852851 8.173771 7.947294 12.763719 9.096336 31 C 4.503859 6.807986 6.584607 11.500554 7.753993 32 H 6.773922 7.998693 7.095044 8.946564 7.191470 33 H 5.693385 7.603786 7.196378 11.290377 8.066602 34 H 2.520408 4.276839 3.260429 7.141418 3.854660 35 H 2.120299 4.255844 4.327327 9.806136 5.703021 36 H 3.489865 1.079702 2.208476 6.600055 2.934543 37 H 4.817425 2.737756 2.724225 4.589512 2.159782 38 H 6.862669 5.071585 4.650641 2.671213 3.405930 39 H 6.184758 5.878041 4.636284 2.673148 3.405366 40 H 3.773044 4.023584 2.683423 4.600162 2.149239 41 H 4.929683 7.190494 6.351810 9.893550 7.003695 42 H 7.640944 10.040312 9.644298 14.015379 10.657399 43 H 6.484590 8.710025 8.627464 13.633719 9.850321 44 H 3.350872 5.077144 4.945620 9.820879 6.065366 45 H 2.564650 3.917580 3.498802 8.054379 4.423742 46 H 2.756094 4.794474 4.178808 8.560380 5.074173 47 H 2.696592 4.495761 4.397899 9.427934 5.583020 48 H 3.437421 5.712150 5.401716 10.235076 6.524595 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790820 2.408246 1.387015 0.000000 26 C 8.042907 9.093810 9.061980 7.971380 6.754741 27 C 8.751022 9.672303 9.444911 8.241360 7.146393 28 C 10.132823 11.058619 10.814638 9.593368 8.518167 29 C 10.859770 11.884564 11.769900 10.607421 9.452310 30 C 10.304361 11.425972 11.472156 10.405710 9.165788 31 C 8.940079 10.082366 10.183088 9.164778 7.896107 32 H 7.982277 8.432896 8.146440 7.365905 6.854399 33 H 9.077912 10.048014 10.109821 9.213257 8.150578 34 H 5.174303 6.057487 5.889055 4.773859 3.597153 35 H 6.796339 8.068498 8.396106 7.547149 6.170814 36 H 2.925986 4.245395 5.259726 5.275311 4.279312 37 H 1.084867 2.136437 3.387495 3.874164 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873660 3.407016 2.153993 1.084150 2.150962 40 H 3.395849 3.874602 3.393385 2.146543 1.083821 41 H 8.343106 9.149815 8.788582 7.529996 6.536101 42 H 11.939429 12.954807 12.814476 11.632901 10.497710 43 H 11.007552 12.181171 12.313564 11.296732 10.024931 44 H 7.008805 8.169805 8.492838 7.736932 6.502568 45 H 5.356095 6.449765 6.740710 6.029621 4.845977 46 H 6.431595 7.416927 7.286430 6.129483 4.897976 47 H 6.784088 7.936565 8.077078 7.109094 5.797161 48 H 7.829208 8.930169 8.920936 7.809429 6.527243 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391256 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554613 5.485415 6.280484 7.059792 7.113885 33 H 3.026796 3.487155 3.855067 3.856206 3.435083 34 H 3.200808 3.615168 5.001466 5.883198 5.640056 35 H 2.739973 4.020303 4.968260 5.018365 4.062290 36 H 7.287977 8.332375 9.610008 10.006601 9.160401 37 H 8.325734 9.172172 10.535254 11.145516 10.466538 38 H 10.066394 10.689632 12.075830 12.870045 12.364868 39 H 8.212264 8.300848 9.605815 10.714748 10.652805 40 H 5.947430 6.223832 7.576527 8.563042 8.369561 41 H 2.149832 1.082326 2.147836 3.406146 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735679 3.975049 4.899983 4.950423 4.019805 45 H 3.456556 4.470877 5.687100 6.109393 5.412452 46 H 3.350316 3.701512 4.811664 5.527892 5.299242 47 H 4.010477 4.736433 5.665493 5.999393 5.443892 48 H 2.669612 3.181069 3.946563 4.291769 3.922640 31 32 33 34 35 31 C 0.000000 32 H 6.409469 0.000000 33 H 2.986475 4.162658 0.000000 34 H 4.436318 4.886875 4.869187 0.000000 35 H 2.792341 7.124765 4.744682 3.536179 0.000000 36 H 7.799141 8.818038 8.532595 5.316139 5.198978 37 H 9.084556 8.445214 9.245099 5.701557 6.801197 38 H 11.008160 9.197432 10.888985 7.080179 8.937910 39 H 9.483520 7.405501 9.496229 5.052375 8.091724 40 H 7.155475 6.468885 7.561498 2.809129 5.629069 41 H 3.371488 5.129027 4.059947 3.180577 4.515081 42 H 3.388359 7.822458 4.617607 6.935595 6.025905 43 H 2.133850 7.911469 3.967275 6.558013 4.529555 44 H 2.788517 5.163074 2.713131 3.618808 2.592110 45 H 4.095016 4.590932 3.806577 2.511092 3.091558 46 H 4.293494 7.293257 6.157225 2.655511 3.062374 47 H 4.447090 8.529576 6.765412 3.931308 2.517697 48 H 3.119425 7.773490 5.643825 3.749551 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309646 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289458 4.958237 4.298489 0.000000 40 H 4.747408 4.295793 4.958642 2.481677 0.000000 41 H 8.267212 8.877207 10.190161 7.484661 5.566159 42 H 11.068914 12.228650 13.944435 11.701671 9.589279 43 H 9.644334 11.083520 13.086517 11.598478 9.273424 44 H 5.964850 7.004342 8.971528 8.267173 6.075328 45 H 4.824945 5.460660 7.270358 6.604439 4.538471 46 H 5.807163 6.867385 8.445256 6.357457 4.010860 47 H 5.388837 6.974112 8.871805 7.525187 5.128585 48 H 6.710672 8.108227 9.922702 8.075902 5.683167 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467855 5.947193 4.492609 0.000000 45 H 4.550995 7.164389 6.059829 1.779225 0.000000 46 H 3.530335 6.492380 6.135782 4.755703 4.369871 47 H 4.901913 6.921620 6.028549 4.926381 4.844840 48 H 3.519756 5.195801 4.634661 4.446652 4.748140 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722898 0.0649817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0912035686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000115 0.000029 -0.000022 Rot= 1.000000 -0.000001 -0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2217 1143. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000214 -0.000004463 -0.000002237 2 9 -0.000001286 -0.000001676 -0.000000736 3 9 0.000002016 0.000004292 0.000001458 4 8 0.000000537 0.000001309 0.000000250 5 7 -0.000002432 0.000000537 0.000001323 6 7 -0.000003274 0.000002049 0.000002046 7 7 -0.000004118 0.000003725 0.000003150 8 7 0.000000921 -0.000001071 -0.000000878 9 7 0.000001355 0.000001586 0.000000592 10 6 -0.000003501 0.000002754 0.000002148 11 6 -0.000003693 0.000002050 0.000002104 12 6 -0.000002027 -0.000000203 0.000000627 13 6 -0.000000012 -0.000000221 0.000000254 14 6 0.000000798 -0.000001180 -0.000000960 15 6 0.000002624 -0.000001263 -0.000001473 16 6 0.000000695 -0.000002165 -0.000001331 17 6 -0.000000147 -0.000003822 -0.000001933 18 6 0.000000408 -0.000002290 -0.000001396 19 6 0.000000803 0.000000849 -0.000000255 20 6 0.000000431 -0.000001423 -0.000000768 21 6 -0.000000292 -0.000002169 -0.000000782 22 6 -0.000000120 -0.000001414 -0.000000556 23 6 0.000001012 0.000000125 -0.000000004 24 6 0.000001713 0.000000877 -0.000000296 25 6 0.000001846 -0.000000090 -0.000000614 26 6 0.000000470 0.000000790 0.000000134 27 6 0.000000841 0.000002243 0.000000971 28 6 0.000001318 0.000002783 0.000001061 29 6 0.000000420 0.000001900 0.000000726 30 6 -0.000000252 0.000000358 0.000000283 31 6 -0.000000121 -0.000000363 -0.000000138 32 1 -0.000004065 0.000004141 0.000003302 33 1 -0.000003432 0.000001281 0.000001745 34 1 0.000000750 0.000000857 -0.000000004 35 1 0.000000401 -0.000002644 -0.000001203 36 1 -0.000000208 -0.000004832 -0.000002241 37 1 -0.000000855 -0.000003421 -0.000001442 38 1 -0.000000615 -0.000002056 -0.000000820 39 1 0.000002378 0.000002135 0.000000297 40 1 0.000002038 0.000000763 -0.000000212 41 1 0.000001491 0.000002951 0.000001041 42 1 0.000000754 0.000002378 0.000000892 43 1 -0.000000726 -0.000000482 -0.000000015 44 1 -0.000002508 -0.000001427 0.000000306 45 1 -0.000002340 -0.000000795 0.000000256 46 1 0.000003549 -0.000000253 -0.000001119 47 1 0.000003607 -0.000002190 -0.000002233 48 1 0.000003064 -0.000000820 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004832 RMS 0.000001845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000761 RMS 0.000000184 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 1.18D-10 DEPred=-1.16D-10 R=-1.01D+00 Trust test=-1.01D+00 RLast= 2.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-6.50221508D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41206 0.58794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73559 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87361 0.00000 -0.00000 0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26012 -0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92696 0.00000 0.00000 -0.00000 0.00000 1.92696 A13 2.14274 -0.00000 -0.00000 0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 0.00000 -0.00000 0.00000 -0.00000 1.90632 A17 1.85666 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 -0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 -0.00000 -0.00000 -0.00000 1.90528 A21 1.91511 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 -0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 0.00000 1.92140 A25 1.90497 0.00000 -0.00000 0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A32 1.88912 -0.00000 -0.00000 0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 0.00000 -0.00000 2.13287 A41 2.16266 0.00000 0.00000 -0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 -0.00000 0.00000 2.08462 A47 2.20444 -0.00000 -0.00000 0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 -0.00000 0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 0.00000 -0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 -0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 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0.00000 0.00000 0.00000 3.13855 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 0.00000 -0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D123 -0.01022 -0.00000 -0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.472371D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963140 7.935255 6.652546 2 9 0 -2.032138 10.792549 2.892795 3 9 0 2.331556 9.568291 -0.072447 4 8 0 1.107690 8.410928 4.417677 5 7 0 1.139570 11.153904 5.063901 6 7 0 2.169541 10.877998 5.888406 7 7 0 2.735973 12.511877 4.433105 8 7 0 -0.479085 7.355692 6.488467 9 7 0 3.707037 4.240049 12.055688 10 6 0 3.099789 11.716796 5.474206 11 6 0 1.497550 12.123476 4.200570 12 6 0 -0.086644 10.387421 5.130811 13 6 0 -0.046799 9.169982 4.171865 14 6 0 -1.327753 8.298853 4.358235 15 6 0 -1.293931 7.069431 3.440542 16 6 0 -1.458086 7.853075 5.791299 17 6 0 -2.195106 7.250874 8.028212 18 6 0 -0.874505 7.014131 7.766955 19 6 0 2.935981 4.712555 11.333120 20 6 0 0.108783 6.431314 8.698237 21 6 0 -0.140759 6.387427 10.075644 22 6 0 0.780828 5.822336 10.942776 23 6 0 1.975716 5.298389 10.436255 24 6 0 2.241136 5.346064 9.063868 25 6 0 1.310392 5.910218 8.204068 26 6 0 0.049446 9.668485 2.734890 27 6 0 1.164465 9.370396 1.952921 28 6 0 1.249256 9.868005 0.661426 29 6 0 0.262438 10.663439 0.101298 30 6 0 -0.854618 10.967613 0.872826 31 6 0 -0.938856 10.468344 2.161486 32 1 0 4.072550 11.761461 5.942300 33 1 0 0.829909 12.506517 3.440721 34 1 0 1.008733 8.009150 5.298392 35 1 0 -2.196730 8.914564 4.111027 36 1 0 -2.751899 7.043250 8.929673 37 1 0 -1.053390 6.814273 10.477943 38 1 0 0.587634 5.791333 12.009050 39 1 0 3.170232 4.940102 8.679995 40 1 0 1.505413 5.945570 7.138524 41 1 0 1.961448 8.760596 2.358373 42 1 0 0.373074 11.032084 -0.911299 43 1 0 -1.659551 11.585336 0.492282 44 1 0 -0.930299 11.037374 4.891321 45 1 0 -0.179752 10.045102 6.163214 46 1 0 -0.401003 6.477173 3.649915 47 1 0 -2.177281 6.448381 3.604704 48 1 0 -1.274176 7.375576 2.392176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813172 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668250 4.225624 4.795681 0.000000 5 N 5.451213 3.860571 5.506093 2.818251 0.000000 6 N 5.965573 5.160919 6.105190 3.062190 1.347877 7 N 7.638801 5.297501 5.397059 4.412406 2.188721 8 N 2.556041 5.210836 7.472676 2.814169 4.367590 9 N 9.345574 12.642467 13.318174 9.082513 10.162596 10 C 7.242075 5.818469 5.997633 4.001684 2.080302 11 C 6.591748 3.992535 5.048090 3.739270 1.346685 12 C 4.074682 2.992956 5.795908 2.416923 1.447609 13 C 4.022857 2.865365 4.881537 1.403364 2.477730 14 C 2.840872 2.976943 5.884978 2.438745 3.838875 15 C 3.721946 3.834916 5.632899 2.919279 5.023956 16 C 1.735999 4.167897 7.189357 2.963315 4.262908 17 C 1.717763 6.240395 9.564610 5.028931 5.927971 18 C 2.540231 6.274870 8.846400 4.134949 5.338606 19 C 8.191043 11.527688 12.410900 8.052574 9.166306 20 C 3.985398 7.570143 9.576337 4.820775 6.047625 21 C 4.698851 8.635724 10.918516 6.137244 7.033926 22 C 6.073532 9.870055 11.737634 7.027414 7.944525 23 C 6.757353 10.156401 11.348634 6.831153 7.990518 24 C 6.293082 9.274007 10.065169 5.680244 7.137520 25 C 4.977055 7.951055 9.106315 4.542179 6.114415 26 C 5.237156 2.370959 3.619282 2.352255 2.969702 27 C 6.417417 3.622727 2.345928 2.645530 3.586044 28 C 7.574518 4.074474 1.341555 4.031443 4.587739 29 C 7.795268 3.615827 2.347506 4.941598 5.063334 30 C 6.859026 2.344670 3.606016 4.790957 4.645062 31 C 5.539303 1.354691 4.061545 3.675827 3.635087 32 H 8.040227 6.892422 6.634623 4.726621 3.121391 33 H 6.752739 3.380713 4.819799 4.219652 2.135455 34 H 4.197019 4.772955 5.746886 0.973076 3.156197 35 H 2.829444 2.244551 6.199531 3.356616 4.129589 36 H 2.454710 7.142772 10.642157 6.093034 6.854574 37 H 4.420114 8.620852 11.417233 6.629208 7.276903 38 H 6.774698 10.722941 12.777686 8.047464 8.791865 39 H 7.120375 9.736913 9.936234 5.870951 7.470679 40 H 4.915587 7.350761 8.112010 3.693125 5.618241 41 H 6.585794 4.512556 2.588095 2.256525 3.704496 42 H 8.827935 4.507056 2.584959 5.983988 6.025394 43 H 7.278137 2.555346 4.507364 5.757014 5.377816 44 H 4.105789 2.295232 6.118569 3.357969 2.080317 45 H 3.526777 3.832186 6.739249 2.715682 2.044148 46 H 4.207891 4.675073 5.556786 2.570023 5.122941 47 H 3.481050 4.404507 6.601885 3.911975 5.939082 48 H 4.616990 3.535652 4.887092 3.293614 5.219200 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447689 6.414621 0.000000 9 N 9.190301 11.290256 7.630518 0.000000 10 C 1.319282 1.359561 5.732041 9.979299 0.000000 11 C 2.202630 1.318567 5.645647 11.346062 2.086793 12 C 2.430018 3.601010 3.344940 10.006804 3.469656 13 C 3.282681 4.356642 2.974082 10.027471 4.252454 14 C 4.607003 5.853977 2.479451 10.053546 5.703583 15 C 5.700251 6.844379 3.167928 10.355473 6.711078 16 C 4.724327 6.413989 1.300721 8.886789 5.983570 17 C 6.065059 8.057201 2.307928 7.753769 7.382637 18 C 5.265419 7.373962 1.381142 6.861435 6.570143 19 C 8.261055 10.415355 6.489954 1.157538 9.133077 20 C 5.649325 7.878244 2.466403 5.387166 6.875814 21 C 6.560159 8.810376 3.730930 4.830874 7.750907 22 C 7.282506 9.536685 4.876415 3.507835 8.368244 23 C 7.200871 9.415424 5.083658 2.596174 8.190325 24 C 6.378948 8.546210 4.250988 3.510430 7.362689 25 C 5.547907 7.735266 2.869653 4.834082 6.661114 26 C 3.987780 4.264532 4.440462 11.389608 4.583014 27 C 4.332561 4.299982 5.227951 11.612538 4.653012 28 C 5.402622 4.840036 6.576723 12.943870 5.477714 29 C 6.097024 5.319741 7.230974 14.001166 6.166706 30 C 5.857441 5.287029 6.687483 13.824805 6.113208 31 C 4.870306 4.779189 5.350024 12.580588 5.370605 32 H 2.098775 2.151100 6.358183 9.699420 1.080449 33 H 3.230766 2.148938 6.126437 12.281287 3.148186 34 H 3.150537 4.899656 2.014172 8.194389 4.260289 35 H 5.106709 6.113587 3.321537 10.946378 6.145232 36 H 6.940833 8.957775 3.350043 7.703750 8.247699 37 H 6.925677 9.130281 4.066802 5.637160 8.143772 38 H 8.114116 10.352585 5.836261 3.484155 9.172035 39 H 6.637241 8.692320 4.894424 3.489059 7.497041 40 H 5.131540 7.207632 2.519772 5.651058 6.214421 41 H 4.121630 4.356204 4.998763 10.840680 4.443350 42 H 7.034702 6.027913 8.306538 15.012987 6.976996 43 H 6.654354 5.975717 7.432201 14.712778 6.891166 44 H 3.260151 3.978149 4.038472 10.910393 4.128314 45 H 2.507670 4.192816 2.725494 9.139312 3.744954 46 H 5.566489 6.846288 2.972418 9.619653 6.560277 47 H 6.612992 7.848076 3.467444 10.531906 7.687568 48 H 6.029078 6.828490 4.172789 11.314923 6.890332 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333012 1.550266 0.000000 14 C 4.757619 2.549381 1.560270 0.000000 15 C 5.823520 3.914538 2.549997 1.534530 0.000000 16 C 5.431623 2.956350 2.519630 1.506444 2.483365 17 C 7.213100 4.762192 4.813482 3.913987 4.678863 18 C 6.667170 4.353053 4.272875 3.670874 4.347048 19 C 10.385764 8.933588 8.947021 8.926924 9.259579 20 C 7.386365 5.330619 5.292688 4.938315 5.478883 21 C 8.372742 6.360366 6.527330 6.144206 6.769011 22 C 9.256100 7.441199 7.598482 7.344074 7.883107 23 C 9.257118 7.635399 7.636909 7.540426 7.922575 24 C 8.374838 6.804615 6.617302 6.602947 6.862105 25 C 7.393754 5.607314 5.359728 5.239830 5.551347 26 C 3.205028 2.505160 1.524030 2.531368 3.009600 27 C 3.569639 3.563509 2.535949 3.625589 3.681191 28 C 4.204086 4.693594 3.806596 4.771751 4.692899 29 C 4.523411 5.049163 4.346903 5.122645 5.146818 30 C 4.235871 4.365415 3.842878 4.415226 4.688495 31 C 3.582374 3.090259 2.554043 3.111854 3.648927 32 H 3.129744 4.454817 5.178729 6.607737 7.554671 33 H 1.081590 2.861301 3.526423 4.816822 5.837174 34 H 4.286238 2.623759 1.931512 2.535151 3.104343 35 H 4.894164 2.767983 2.165905 1.093312 2.160812 36 H 8.138238 5.720001 5.871736 4.950027 5.679517 37 H 8.608156 6.503369 6.806556 6.303180 7.046132 38 H 10.094372 8.299931 8.557993 8.275949 8.865278 39 H 8.629251 7.271673 6.968816 7.084539 7.205183 40 H 6.840918 5.127923 4.648360 4.614626 4.772260 41 H 3.862364 3.811516 2.736678 3.877048 3.824738 42 H 5.346662 6.093769 5.429759 6.175060 6.117193 43 H 4.899825 5.042319 4.687669 5.084943 5.405489 44 H 2.747946 1.091580 2.187543 2.818093 4.240467 45 H 3.314355 1.091654 2.179216 2.761384 4.184370 46 H 5.982346 4.193079 2.765702 2.163123 1.091755 47 H 6.787205 4.713364 3.502533 2.171118 1.092226 48 H 5.787514 4.240468 2.809563 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715834 3.026196 2.502236 3.721931 1.400517 22 C 5.972801 4.403588 3.774432 2.455334 2.420837 23 C 6.316093 5.196790 4.265290 1.438637 2.790997 24 C 5.538868 4.937726 3.764526 2.456348 2.420410 25 C 4.154590 3.757233 2.486658 3.723963 1.399860 26 C 3.861347 6.237157 5.763763 10.335515 6.785595 27 C 4.890110 7.258668 6.596392 10.621764 7.433166 28 C 6.140458 8.542982 7.946288 11.971163 8.814865 29 C 6.575291 8.973355 8.565769 12.989021 9.583416 30 C 5.852854 8.173776 7.947291 12.763704 9.096330 31 C 4.503861 6.807991 6.584604 11.500535 7.753983 32 H 6.773936 7.998746 7.095059 8.946497 7.191461 33 H 5.693387 7.603787 7.196363 11.290321 8.066572 34 H 2.520419 4.276855 3.260438 7.141411 3.854662 35 H 2.120299 4.255844 4.327324 9.806132 5.703018 36 H 3.489865 1.079702 2.208476 6.600051 2.934540 37 H 4.817419 2.737758 2.724224 4.589512 2.159782 38 H 6.862666 5.071585 4.650640 2.671213 3.405930 39 H 6.184764 5.878039 4.636285 2.673148 3.405366 40 H 3.773051 4.023582 2.683424 4.600161 2.149239 41 H 4.929683 7.190499 6.351813 9.893555 7.003699 42 H 7.640946 10.040317 9.644299 14.015375 10.657397 43 H 6.484592 8.710029 8.627460 13.633700 9.850311 44 H 3.350862 5.077146 4.945591 9.820806 6.065319 45 H 2.564652 3.917599 3.498779 8.054301 4.423692 46 H 2.756094 4.794466 4.178821 8.560430 5.074203 47 H 2.696591 4.495746 4.397912 9.427987 5.583050 48 H 3.437421 5.712142 5.401725 10.235115 6.524616 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042897 9.093799 9.061969 7.971373 6.754737 27 C 8.751020 9.672301 9.444910 8.241361 7.146396 28 C 10.132821 11.058617 10.814639 9.593372 8.518172 29 C 10.859762 11.884555 11.769895 10.607421 9.452312 30 C 10.304347 11.425955 11.472144 10.405704 9.165786 31 C 8.940063 10.082348 10.183072 9.164768 7.896101 32 H 7.982278 8.432877 8.146389 7.365839 6.854353 33 H 9.077867 10.047961 10.109772 9.213221 8.150552 34 H 5.174307 6.057488 5.889051 4.773851 3.597147 35 H 6.796329 8.068489 8.396103 7.547151 6.170817 36 H 2.925987 4.245394 5.259722 5.275306 4.279307 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343109 9.149820 8.788587 7.530001 6.536106 42 H 11.939421 12.954799 12.814473 11.632903 10.497714 43 H 11.007534 12.181150 12.313548 11.296723 10.024927 44 H 7.008751 8.169742 8.492771 7.736870 6.502516 45 H 5.356045 6.449704 6.740638 6.029548 4.845913 46 H 6.431623 7.416963 7.286476 6.129534 4.898022 47 H 6.784113 7.936601 8.077125 7.109147 5.797209 48 H 7.829224 8.930193 8.920971 7.809470 6.527278 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554583 5.485371 6.280429 7.059738 7.113842 33 H 3.026838 3.487224 3.855137 3.856256 3.435105 34 H 3.200808 3.615166 5.001464 5.883196 5.640055 35 H 2.739974 4.020303 4.968260 5.018366 4.062293 36 H 7.287985 8.332381 9.610014 10.006608 9.160408 37 H 8.325722 9.172167 10.535248 11.145504 10.466519 38 H 10.066380 10.689629 12.075826 12.870033 12.364848 39 H 8.212258 8.300851 9.605822 10.714751 10.652803 40 H 5.947430 6.223838 7.576536 8.563050 8.369566 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735681 3.975053 4.899989 4.950431 4.019813 45 H 3.456556 4.470874 5.687099 6.109395 5.412456 46 H 3.350321 3.701516 4.811669 5.527899 5.299250 47 H 4.010481 4.736436 5.665498 5.999400 5.443901 48 H 2.669618 3.181073 3.946569 4.291777 3.922650 31 32 33 34 35 31 C 0.000000 32 H 6.409438 0.000000 33 H 2.986490 4.162658 0.000000 34 H 4.436318 4.886863 4.869213 0.000000 35 H 2.792344 7.124763 4.744679 3.536185 0.000000 36 H 7.799149 8.818107 8.532598 5.316156 5.198978 37 H 9.084536 8.445235 9.245051 5.701564 6.801182 38 H 11.008138 9.197420 10.888924 7.080181 8.937898 39 H 9.483513 7.405410 9.496196 5.052363 8.091730 40 H 7.155476 6.468828 7.561486 2.809116 5.629078 41 H 3.371488 5.128984 4.060023 3.180574 4.515079 42 H 3.388359 7.822399 4.617654 6.935594 6.025906 43 H 2.133850 7.911428 3.967276 6.558013 4.529558 44 H 2.788524 5.163076 2.713108 3.618797 2.592109 45 H 4.095021 4.590943 3.806567 2.511078 3.091568 46 H 4.293501 7.293244 6.157264 2.655520 3.062374 47 H 4.447097 8.529569 6.765434 3.931318 2.517697 48 H 3.119434 7.773471 5.643862 3.749558 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289452 4.958237 4.298490 0.000000 40 H 4.747402 4.295794 4.958643 2.481677 0.000000 41 H 8.267218 8.877209 10.190165 7.484667 5.566163 42 H 11.068920 12.228637 13.944423 11.701678 9.589289 43 H 9.644341 11.083496 13.086491 11.598473 9.273429 44 H 5.964859 7.004290 8.971462 8.267111 6.075284 45 H 4.824971 5.460622 7.270298 6.604362 4.538410 46 H 5.807150 6.867402 8.445290 6.357516 4.010912 47 H 5.388817 6.974125 8.871837 7.525249 5.128638 48 H 6.710661 8.108233 9.922723 8.075950 5.683208 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467856 5.947202 4.492617 0.000000 45 H 4.550990 7.164390 6.059834 1.779224 0.000000 46 H 3.530336 6.492387 6.135790 4.755699 4.369867 47 H 4.901913 6.921628 6.028558 4.926378 4.844842 48 H 3.519756 5.195809 4.634672 4.446655 4.748143 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0917111553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000067 -0.000017 0.000012 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2401 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3177 1805. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000018 -0.000004288 -0.000002109 2 9 -0.000001159 -0.000001812 -0.000000526 3 9 0.000001991 0.000004313 0.000001489 4 8 0.000000694 0.000001227 0.000000362 5 7 -0.000002846 0.000001027 0.000001387 6 7 -0.000002966 0.000001915 0.000001947 7 7 -0.000003968 0.000003164 0.000002838 8 7 0.000000794 -0.000001317 -0.000000900 9 7 0.000001232 0.000001514 0.000000425 10 6 -0.000003715 0.000003216 0.000002625 11 6 -0.000003533 0.000001933 0.000002027 12 6 -0.000002088 -0.000000368 0.000000501 13 6 0.000000044 0.000000053 0.000000065 14 6 0.000000876 -0.000001506 -0.000001045 15 6 0.000002861 -0.000001188 -0.000001500 16 6 0.000000598 -0.000002162 -0.000001303 17 6 -0.000000018 -0.000003884 -0.000001921 18 6 0.000000410 -0.000002239 -0.000001189 19 6 0.000001039 0.000000909 0.000000058 20 6 0.000000567 -0.000001456 -0.000000865 21 6 -0.000000193 -0.000002206 -0.000001046 22 6 -0.000000026 -0.000001456 -0.000000669 23 6 0.000000876 0.000000125 -0.000000173 24 6 0.000001660 0.000000900 -0.000000139 25 6 0.000001485 0.000000111 -0.000000419 26 6 0.000000243 0.000000701 0.000000235 27 6 0.000001002 0.000002252 0.000000774 28 6 0.000001143 0.000002831 0.000001045 29 6 0.000000560 0.000001855 0.000000764 30 6 -0.000000176 0.000000296 0.000000188 31 6 -0.000000307 -0.000000316 -0.000000012 32 1 -0.000004074 0.000004161 0.000003312 33 1 -0.000003472 0.000001284 0.000001727 34 1 0.000000721 0.000000849 0.000000175 35 1 0.000000322 -0.000002477 -0.000001294 36 1 -0.000000246 -0.000004846 -0.000002307 37 1 -0.000000878 -0.000003434 -0.000001422 38 1 -0.000000583 -0.000002075 -0.000000848 39 1 0.000002342 0.000002121 0.000000323 40 1 0.000002041 0.000000752 -0.000000256 41 1 0.000001504 0.000003007 0.000001015 42 1 0.000000734 0.000002361 0.000000929 43 1 -0.000000723 -0.000000509 -0.000000029 44 1 -0.000002536 -0.000001307 0.000000214 45 1 -0.000002197 -0.000000823 0.000000235 46 1 0.000003421 -0.000000202 -0.000001160 47 1 0.000003475 -0.000002243 -0.000002197 48 1 0.000003089 -0.000000763 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004846 RMS 0.000001836 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 0.000000046 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -1.15D-10 DEPred=-1.47D-10 R= 7.81D-01 Trust test= 7.81D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.97834189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244073D-03 Quartic linear search produced a step of 0.20365. Iteration 1 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 -0.00000 0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71863 0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 -0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.157061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963142 7.935242 6.652537 2 9 0 -2.032136 10.792554 2.892808 3 9 0 2.331548 9.568307 -0.072453 4 8 0 1.107691 8.410918 4.417668 5 7 0 1.139575 11.153892 5.063902 6 7 0 2.169554 10.877978 5.888396 7 7 0 2.735975 12.511868 4.433102 8 7 0 -0.479085 7.355686 6.488463 9 7 0 3.707035 4.240074 12.055704 10 6 0 3.099800 11.716778 5.474193 11 6 0 1.497549 12.123472 4.200576 12 6 0 -0.086638 10.387409 5.130815 13 6 0 -0.046797 9.169975 4.171863 14 6 0 -1.327752 8.298847 4.358230 15 6 0 -1.293930 7.069427 3.440534 16 6 0 -1.458085 7.853066 5.791293 17 6 0 -2.195109 7.250863 8.028205 18 6 0 -0.874507 7.014125 7.766951 19 6 0 2.935979 4.712575 11.333133 20 6 0 0.108781 6.431314 8.698237 21 6 0 -0.140763 6.387434 10.075643 22 6 0 0.780824 5.822349 10.942780 23 6 0 1.975714 5.298402 10.436264 24 6 0 2.241136 5.346069 9.063876 25 6 0 1.310392 5.910217 8.204072 26 6 0 0.049446 9.668487 2.734890 27 6 0 1.164462 9.370401 1.952916 28 6 0 1.249250 9.868017 0.661425 29 6 0 0.262432 10.663457 0.101304 30 6 0 -0.854622 10.967629 0.872837 31 6 0 -0.938857 10.468351 2.161494 32 1 0 4.072564 11.761438 5.942278 33 1 0 0.829902 12.506519 3.440736 34 1 0 1.008738 8.009140 5.298383 35 1 0 -2.196728 8.914558 4.111022 36 1 0 -2.751903 7.043239 8.929664 37 1 0 -1.053395 6.814281 10.477939 38 1 0 0.587629 5.791353 12.009054 39 1 0 3.170233 4.940108 8.680007 40 1 0 1.505415 5.945564 7.138528 41 1 0 1.961444 8.760597 2.358362 42 1 0 0.373066 11.032108 -0.911291 43 1 0 -1.659555 11.585355 0.492300 44 1 0 -0.930294 11.037363 4.891332 45 1 0 -0.179741 10.045085 6.163217 46 1 0 -0.401003 6.477166 3.649908 47 1 0 -2.177281 6.448378 3.604692 48 1 0 -1.274171 7.375574 2.392169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813166 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668254 4.225624 4.795681 0.000000 5 N 5.451217 3.860565 5.506090 2.818252 0.000000 6 N 5.965583 5.160914 6.105178 3.062186 1.347877 7 N 7.638805 5.297492 5.397050 4.412408 2.188721 8 N 2.556041 5.210832 7.472682 2.814173 4.367586 9 N 9.345574 12.642458 13.318192 9.082518 10.162579 10 C 7.242084 5.818462 5.997618 4.001682 2.080302 11 C 6.591749 3.992527 5.048089 3.739275 1.346685 12 C 4.074683 2.992955 5.795908 2.416924 1.447609 13 C 4.022858 2.865365 4.881538 1.403364 2.477729 14 C 2.840872 2.976944 5.884977 2.438744 3.838875 15 C 3.721944 3.834922 5.632901 2.919275 5.023955 16 C 1.735999 4.167893 7.189359 2.963318 4.262909 17 C 1.717763 6.240387 9.564613 5.028936 5.927971 18 C 2.540231 6.274862 8.846406 4.134953 5.338602 19 C 8.191043 11.527679 12.410917 8.052579 9.166290 20 C 3.985398 7.570135 9.576347 4.820780 6.047617 21 C 4.698850 8.635710 10.918523 6.137248 7.033914 22 C 6.073531 9.870041 11.737644 7.027419 7.944511 23 C 6.757352 10.156391 11.348649 6.831158 7.990504 24 C 6.293082 9.274003 10.065186 5.680251 7.137509 25 C 4.977055 7.951052 9.106330 4.542186 6.114407 26 C 5.237154 2.370959 3.619282 2.352255 2.969699 27 C 6.417416 3.622727 2.345928 2.645530 3.586041 28 C 7.574516 4.074474 1.341556 4.031444 4.587735 29 C 7.795264 3.615827 2.347506 4.941598 5.063328 30 C 6.859021 2.344670 3.606016 4.790957 4.645056 31 C 5.539299 1.354691 4.061545 3.675827 3.635082 32 H 8.040237 6.892414 6.634603 4.726616 3.121391 33 H 6.752735 3.380704 4.819806 4.219658 2.135455 34 H 4.197026 4.772955 5.746887 0.973076 3.156195 35 H 2.829443 2.244550 6.199527 3.356616 4.129590 36 H 2.454710 7.142763 10.642160 6.093039 6.854574 37 H 4.420112 8.620835 11.417236 6.629210 7.276891 38 H 6.774697 10.722925 12.777694 8.047468 8.791849 39 H 7.120376 9.736911 9.936256 5.870957 7.470670 40 H 4.915588 7.350762 8.112029 3.693133 5.618237 41 H 6.585795 4.512556 2.588095 2.256526 3.704494 42 H 8.827931 4.507056 2.584959 5.983988 6.025389 43 H 7.278131 2.555346 4.507364 5.757014 5.377810 44 H 4.105786 2.295231 6.118570 3.357969 2.080317 45 H 3.526783 3.832186 6.739249 2.715682 2.044148 46 H 4.207888 4.675079 5.556794 2.570021 5.122941 47 H 3.481048 4.404510 6.601885 3.911973 5.939082 48 H 4.616989 3.535662 4.887090 3.293607 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447687 6.414619 0.000000 9 N 9.190284 11.290244 7.630518 0.000000 10 C 1.319282 1.359561 5.732040 9.979285 0.000000 11 C 2.202630 1.318567 5.645644 11.346049 2.086793 12 C 2.430018 3.601010 3.344932 10.006786 3.469656 13 C 3.282677 4.356640 2.974081 10.027469 4.252451 14 C 4.607003 5.853975 2.479452 10.053548 5.703581 15 C 5.700246 6.844377 3.167931 10.355484 6.711073 16 C 4.724329 6.413989 1.300721 8.886790 5.983572 17 C 6.065067 8.057203 2.307928 7.753768 7.382644 18 C 5.265419 7.373962 1.381142 6.861435 6.570144 19 C 8.261039 10.415344 6.489955 1.157538 9.133065 20 C 5.649320 7.878240 2.466404 5.387166 6.875811 21 C 6.560153 8.810369 3.730929 4.830874 7.750904 22 C 7.282497 9.536676 4.876415 3.507835 8.368236 23 C 7.200858 9.415415 5.083658 2.596174 8.190315 24 C 6.378936 8.546204 4.250990 3.510430 7.362680 25 C 5.547898 7.735263 2.869655 4.834082 6.661109 26 C 3.987772 4.264526 4.440463 11.389610 4.583005 27 C 4.332551 4.299975 5.227955 11.612548 4.653000 28 C 5.402611 4.840026 6.576727 12.943881 5.477699 29 C 6.097013 5.319729 7.230976 14.001173 6.166691 30 C 5.857432 5.287017 6.687483 13.824805 6.113195 31 C 4.870298 4.779179 5.350022 12.580586 5.370595 32 H 2.098774 2.151100 6.358183 9.699407 1.080449 33 H 3.230766 2.148938 6.126432 12.281274 3.148186 34 H 3.150531 4.899655 2.014178 8.194392 4.260285 35 H 5.106710 6.113586 3.321537 10.946378 6.145232 36 H 6.940842 8.957778 3.350043 7.703748 8.247707 37 H 6.925673 9.130273 4.066800 5.637160 8.143769 38 H 8.114106 10.352573 5.836261 3.484155 9.172027 39 H 6.637226 8.692315 4.894426 3.489059 7.497031 40 H 5.131532 7.207632 2.519775 5.651058 6.214418 41 H 4.121620 4.356201 4.998769 10.840694 4.443339 42 H 7.034690 6.027899 8.306540 15.012996 6.976981 43 H 6.654345 5.975703 7.432200 14.712776 6.891153 44 H 3.260152 3.978148 4.038461 10.910370 4.128315 45 H 2.507673 4.192817 2.725484 9.139288 3.744956 46 H 5.566483 6.846287 2.972421 9.619666 6.560272 47 H 6.612990 7.848073 3.467450 10.531922 7.687565 48 H 6.029070 6.828484 4.172791 11.314933 6.890323 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333012 1.550266 0.000000 14 C 4.757619 2.549381 1.560270 0.000000 15 C 5.823520 3.914539 2.549997 1.534531 0.000000 16 C 5.431622 2.956348 2.519630 1.506444 2.483365 17 C 7.213098 4.762188 4.813482 3.913986 4.678864 18 C 6.667166 4.353045 4.272874 3.670874 4.347052 19 C 10.385751 8.933571 8.947019 8.926926 9.259589 20 C 7.386358 5.330607 5.292686 4.938315 5.478889 21 C 8.372730 6.360351 6.527326 6.144205 6.769016 22 C 9.256087 7.441182 7.598478 7.344074 7.883114 23 C 9.257106 7.635383 7.636907 7.540427 7.922584 24 C 8.374831 6.804602 6.617302 6.602951 6.862115 25 C 7.393750 5.607303 5.359729 5.239833 5.551356 26 C 3.205026 2.505160 1.524030 2.531367 3.009602 27 C 3.569638 3.563509 2.535950 3.625589 3.681193 28 C 4.204084 4.693593 3.806597 4.771751 4.692901 29 C 4.523405 5.049162 4.346903 5.122645 5.146822 30 C 4.235863 4.365414 3.842878 4.415226 4.688501 31 C 3.582367 3.090258 2.554042 3.111854 3.648932 32 H 3.129744 4.454817 5.178725 6.607735 7.554664 33 H 1.081590 2.861300 3.526425 4.816822 5.837177 34 H 4.286239 2.623756 1.931512 2.535153 3.104342 35 H 4.894163 2.767986 2.165905 1.093312 2.160812 36 H 8.138236 5.719997 5.871736 4.950027 5.679518 37 H 8.608142 6.503353 6.806550 6.303177 7.046135 38 H 10.094356 8.299912 8.557988 8.275948 8.865285 39 H 8.629246 7.271662 6.968818 7.084543 7.205195 40 H 6.840918 5.127917 4.648364 4.614632 4.772269 41 H 3.862367 3.811516 2.736678 3.877047 3.824737 42 H 5.346656 6.093769 5.429759 6.175059 6.117197 43 H 4.899815 5.042318 4.687668 5.084943 5.405495 44 H 2.747944 1.091580 2.187543 2.818092 4.240468 45 H 3.314355 1.091654 2.179216 2.761386 4.184371 46 H 5.982349 4.193079 2.765704 2.163124 1.091755 47 H 6.787204 4.713365 3.502533 2.171118 1.092226 48 H 5.787513 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715833 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154592 3.757233 2.486658 3.723963 1.399860 26 C 3.861347 6.237156 5.763763 10.335517 6.785596 27 C 4.890112 7.258670 6.596395 10.621774 7.433172 28 C 6.140459 8.542983 7.946292 11.971173 8.814871 29 C 6.575291 8.973353 8.565769 12.989027 9.583418 30 C 5.852852 8.173772 7.947289 12.763704 9.096328 31 C 4.503859 6.807987 6.584600 11.500533 7.753980 32 H 6.773939 7.998757 7.095064 8.946486 7.191461 33 H 5.693384 7.603781 7.196356 11.290308 8.066564 34 H 2.520424 4.276862 3.260444 7.141414 3.854668 35 H 2.120299 4.255843 4.327323 9.806131 5.703017 36 H 3.489865 1.079702 2.208475 6.600049 2.934539 37 H 4.817417 2.737757 2.724223 4.589512 2.159782 38 H 6.862665 5.071584 4.650640 2.671213 3.405930 39 H 6.184766 5.878039 4.636286 2.673148 3.405366 40 H 3.773054 4.023582 2.683424 4.600162 2.149239 41 H 4.929686 7.190504 6.351820 9.893569 7.003708 42 H 7.640946 10.040315 9.644300 14.015382 10.657400 43 H 6.484589 8.710023 8.627456 13.633697 9.850307 44 H 3.350857 5.077136 4.945578 9.820784 6.065302 45 H 2.564652 3.917597 3.498769 8.054278 4.423676 46 H 2.756094 4.794466 4.178824 8.560442 5.074209 47 H 2.696593 4.495749 4.397918 9.428002 5.583060 48 H 3.437422 5.712143 5.401728 10.235124 6.524621 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042894 9.093797 9.061971 7.971378 6.754741 27 C 8.751023 9.672305 9.444919 8.241373 7.146406 28 C 10.132824 11.058622 10.814648 9.593385 8.518184 29 C 10.859760 11.884555 11.769900 10.607431 9.452321 30 C 10.304340 11.425950 11.472143 10.405709 9.165790 31 C 8.940055 10.082341 10.183069 9.164769 7.896103 32 H 7.982278 8.432873 8.146381 7.365831 6.854349 33 H 9.077852 10.047945 10.109760 9.213215 8.150549 34 H 5.174312 6.057492 5.889054 4.773855 3.597152 35 H 6.796326 8.068487 8.396102 7.547152 6.170819 36 H 2.925987 4.245393 5.259720 5.275304 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343117 9.149830 8.788600 7.530016 6.536119 42 H 11.939420 12.954800 12.814479 11.632914 10.497723 43 H 11.007524 12.181142 12.313544 11.296725 10.024929 44 H 7.008729 8.169719 8.492751 7.736854 6.502503 45 H 5.356026 6.449682 6.740617 6.029529 4.845897 46 H 6.431629 7.416972 7.286487 6.129546 4.898032 47 H 6.784123 7.936613 8.077139 7.109162 5.797221 48 H 7.829229 8.930199 8.920979 7.809479 6.527286 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554572 5.485356 6.280411 7.059721 7.113827 33 H 3.026839 3.487230 3.855141 3.856255 3.435099 34 H 3.200808 3.615166 5.001465 5.883197 5.640055 35 H 2.739972 4.020300 4.968257 5.018362 4.062289 36 H 7.287984 8.332383 9.610015 10.006605 9.160403 37 H 8.325717 9.172167 10.535247 11.145498 10.466508 38 H 10.066377 10.689632 12.075829 12.870030 12.364840 39 H 8.212266 8.300866 9.605839 10.714765 10.652811 40 H 5.947439 6.223851 7.576551 8.563063 8.369575 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975054 4.899990 4.950432 4.019813 45 H 3.456556 4.470874 5.687098 6.109394 5.412456 46 H 3.350327 3.701523 4.811677 5.527908 5.299259 47 H 4.010482 4.736436 5.665498 5.999402 5.443904 48 H 2.669620 3.181070 3.946569 4.291781 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409426 0.000000 33 H 2.986485 4.162658 0.000000 34 H 4.436318 4.886857 4.869215 0.000000 35 H 2.792341 7.124763 4.744677 3.536187 0.000000 36 H 7.799144 8.818120 8.532590 5.316163 5.198977 37 H 9.084525 8.445238 9.245032 5.701568 6.801176 38 H 11.008129 9.197417 10.888905 7.080185 8.937895 39 H 9.483518 7.405398 9.496194 5.052366 8.091733 40 H 7.155482 6.468822 7.561489 2.809122 5.629083 41 H 3.371488 5.128970 4.060032 3.180575 4.515077 42 H 3.388359 7.822380 4.617654 6.935594 6.025902 43 H 2.133850 7.911414 3.967268 6.558013 4.529555 44 H 2.788524 5.163077 2.713105 3.618794 2.592112 45 H 4.095021 4.590946 3.806565 2.511074 3.091574 46 H 4.293509 7.293236 6.157270 2.655519 3.062374 47 H 4.447100 8.529565 6.765434 3.931321 2.517696 48 H 3.119441 7.773459 5.643865 3.749555 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267223 8.877214 10.190174 7.484685 5.566179 42 H 11.068917 12.228631 13.944421 11.701693 9.589303 43 H 9.644333 11.083482 13.086479 11.598479 9.273436 44 H 5.964849 7.004267 8.971437 8.267098 6.075276 45 H 4.824969 5.460604 7.270276 6.604344 4.538398 46 H 5.807150 6.867406 8.445298 6.357529 4.010922 47 H 5.388820 6.974132 8.871849 7.525265 5.128651 48 H 6.710662 8.108235 9.922729 8.075961 5.683217 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947202 4.492617 0.000000 45 H 4.550989 7.164390 6.059834 1.779224 0.000000 46 H 3.530340 6.492397 6.135799 4.755700 4.369865 47 H 4.901912 6.921630 6.028562 4.926379 4.844844 48 H 3.519750 5.195814 4.634682 4.446659 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367028 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0921271463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000013 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1399 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 411. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1612 1395. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000011 -0.000004314 -0.000002130 2 9 -0.000001174 -0.000001817 -0.000000548 3 9 0.000001956 0.000004330 0.000001533 4 8 0.000000729 0.000001299 0.000000434 5 7 -0.000002719 0.000001103 0.000001408 6 7 -0.000003016 0.000002005 0.000001898 7 7 -0.000004136 0.000003176 0.000002846 8 7 0.000000771 -0.000001246 -0.000000930 9 7 0.000001204 0.000001528 0.000000364 10 6 -0.000003702 0.000003194 0.000002792 11 6 -0.000003471 0.000001792 0.000001941 12 6 -0.000001908 -0.000000362 0.000000402 13 6 -0.000000058 -0.000000044 -0.000000013 14 6 0.000000860 -0.000001557 -0.000001032 15 6 0.000002825 -0.000001149 -0.000001445 16 6 0.000000616 -0.000002199 -0.000001249 17 6 -0.000000026 -0.000003830 -0.000001902 18 6 0.000000447 -0.000002264 -0.000001284 19 6 0.000000929 0.000000980 0.000000004 20 6 0.000000576 -0.000001439 -0.000000913 21 6 -0.000000149 -0.000002238 -0.000000972 22 6 0.000000109 -0.000001532 -0.000000773 23 6 0.000000943 0.000000059 -0.000000225 24 6 0.000001616 0.000000902 0.000000091 25 6 0.000001524 0.000000119 -0.000000373 26 6 0.000000224 0.000000661 0.000000245 27 6 0.000001027 0.000002229 0.000000795 28 6 0.000001228 0.000002774 0.000001013 29 6 0.000000581 0.000001876 0.000000702 30 6 -0.000000257 0.000000291 0.000000226 31 6 -0.000000374 -0.000000288 -0.000000012 32 1 -0.000004016 0.000004172 0.000003331 33 1 -0.000003470 0.000001319 0.000001743 34 1 0.000000695 0.000000835 0.000000218 35 1 0.000000326 -0.000002462 -0.000001310 36 1 -0.000000281 -0.000004863 -0.000002292 37 1 -0.000000901 -0.000003431 -0.000001417 38 1 -0.000000589 -0.000002081 -0.000000870 39 1 0.000002281 0.000002153 0.000000327 40 1 0.000002029 0.000000763 -0.000000281 41 1 0.000001504 0.000003023 0.000001016 42 1 0.000000738 0.000002353 0.000000924 43 1 -0.000000705 -0.000000524 -0.000000031 44 1 -0.000002640 -0.000001240 0.000000177 45 1 -0.000002164 -0.000000860 0.000000270 46 1 0.000003418 -0.000000202 -0.000001168 47 1 0.000003493 -0.000002235 -0.000002192 48 1 0.000003097 -0.000000758 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001837 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 0.000000031 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= 3.73D-11 DEPred=-7.16D-12 R=-5.21D+00 Trust test=-5.21D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.23771454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.830260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963145 7.935237 6.652537 2 9 0 -2.032134 10.792557 2.892806 3 9 0 2.331546 9.568294 -0.072454 4 8 0 1.107690 8.410919 4.417670 5 7 0 1.139577 11.153894 5.063903 6 7 0 2.169553 10.877981 5.888399 7 7 0 2.735978 12.511872 4.433107 8 7 0 -0.479085 7.355692 6.488466 9 7 0 3.707038 4.240072 12.055700 10 6 0 3.099800 11.716781 5.474199 11 6 0 1.497553 12.123474 4.200578 12 6 0 -0.086637 10.387413 5.130814 13 6 0 -0.046797 9.169977 4.171864 14 6 0 -1.327753 8.298851 4.358233 15 6 0 -1.293934 7.069431 3.440536 16 6 0 -1.458086 7.853070 5.791295 17 6 0 -2.195111 7.250859 8.028204 18 6 0 -0.874507 7.014126 7.766952 19 6 0 2.935980 4.712574 11.333129 20 6 0 0.108782 6.431315 8.698237 21 6 0 -0.140765 6.387427 10.075643 22 6 0 0.780823 5.822342 10.942778 23 6 0 1.975715 5.298401 10.436262 24 6 0 2.241140 5.346076 9.063875 25 6 0 1.310395 5.910225 8.204072 26 6 0 0.049446 9.668486 2.734890 27 6 0 1.164461 9.370397 1.952916 28 6 0 1.249250 9.868009 0.661423 29 6 0 0.262432 10.663448 0.101300 30 6 0 -0.854620 10.967624 0.872833 31 6 0 -0.938856 10.468350 2.161492 32 1 0 4.072563 11.761442 5.942287 33 1 0 0.829907 12.506522 3.440736 34 1 0 1.008736 8.009143 5.298386 35 1 0 -2.196729 8.914564 4.111026 36 1 0 -2.751905 7.043230 8.929663 37 1 0 -1.053399 6.814269 10.477939 38 1 0 0.587626 5.791339 12.009052 39 1 0 3.170239 4.940120 8.680006 40 1 0 1.505420 5.945577 7.138528 41 1 0 1.961443 8.760592 2.358364 42 1 0 0.373066 11.032096 -0.911296 43 1 0 -1.659553 11.585350 0.492295 44 1 0 -0.930292 11.037368 4.891329 45 1 0 -0.179742 10.045090 6.163216 46 1 0 -0.401008 6.477170 3.649908 47 1 0 -2.177285 6.448383 3.604696 48 1 0 -1.274178 7.375579 2.392170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813173 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668254 4.225624 4.795681 0.000000 5 N 5.451224 3.860567 5.506095 2.818252 0.000000 6 N 5.965588 5.160916 6.105186 3.062188 1.347877 7 N 7.638812 5.297496 5.397064 4.412411 2.188721 8 N 2.556041 5.210832 7.472679 2.814170 4.367584 9 N 9.345573 12.642459 13.318185 9.082515 10.162579 10 C 7.242089 5.818465 5.997631 4.001685 2.080302 11 C 6.591757 3.992531 5.048098 3.739276 1.346685 12 C 4.074691 2.992955 5.795910 2.416924 1.447609 13 C 4.022861 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884976 2.438745 3.838875 15 C 3.721939 3.834920 5.632897 2.919277 5.023956 16 C 1.735999 4.167895 7.189357 2.963317 4.262909 17 C 1.717763 6.240393 9.564612 5.028935 5.927977 18 C 2.540231 6.274865 8.846403 4.134952 5.338604 19 C 8.191043 11.527680 12.410911 8.052576 9.166290 20 C 3.985398 7.570137 9.576343 4.820778 6.047618 21 C 4.698851 8.635716 10.918522 6.137248 7.033920 22 C 6.073532 9.870046 11.737642 7.027418 7.944516 23 C 6.757352 10.156393 11.348644 6.831155 7.990505 24 C 6.293082 9.274002 10.065178 5.680246 7.137505 25 C 4.977055 7.951051 9.106323 4.542180 6.114402 26 C 5.237157 2.370959 3.619282 2.352255 2.969701 27 C 6.417417 3.622727 2.345928 2.645530 3.586045 28 C 7.574518 4.074474 1.341555 4.031444 4.587740 29 C 7.795267 3.615827 2.347506 4.941598 5.063333 30 C 6.859025 2.344670 3.606016 4.790957 4.645060 31 C 5.539304 1.354691 4.061545 3.675828 3.635085 32 H 8.040242 6.892417 6.634618 4.726620 3.121391 33 H 6.752744 3.380708 4.819814 4.219659 2.135455 34 H 4.197026 4.772955 5.746887 0.973076 3.156194 35 H 2.829444 2.244551 6.199528 3.356616 4.129590 36 H 2.454710 7.142770 10.642158 6.093039 6.854582 37 H 4.420113 8.620843 11.417237 6.629212 7.276901 38 H 6.774697 10.722932 12.777693 8.047468 8.791857 39 H 7.120376 9.736908 9.936245 5.870951 7.470662 40 H 4.915588 7.350759 8.112018 3.693124 5.618227 41 H 6.585795 4.512556 2.588095 2.256526 3.704497 42 H 8.827933 4.507056 2.584959 5.983988 6.025394 43 H 7.278136 2.555346 4.507364 5.757015 5.377814 44 H 4.105796 2.295231 6.118571 3.357969 2.080317 45 H 3.526790 3.832186 6.739250 2.715682 2.044148 46 H 4.207884 4.675076 5.556787 2.570022 5.122942 47 H 3.481040 4.404509 6.601882 3.911974 5.939082 48 H 4.616985 3.535657 4.887088 3.293611 5.219199 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447683 6.414617 0.000000 9 N 9.190283 11.290241 7.630518 0.000000 10 C 1.319282 1.359561 5.732037 9.979282 0.000000 11 C 2.202630 1.318566 5.645642 11.346048 2.086793 12 C 2.430018 3.601010 3.344932 10.006789 3.469656 13 C 3.282679 4.356643 2.974079 10.027468 4.252454 14 C 4.607003 5.853978 2.479452 10.053547 5.703583 15 C 5.700249 6.844381 3.167933 10.355484 6.711077 16 C 4.724329 6.413990 1.300721 8.886789 5.983572 17 C 6.065070 8.057208 2.307928 7.753768 7.382647 18 C 5.265419 7.373962 1.381142 6.861435 6.570144 19 C 8.261038 10.415342 6.489955 1.157538 9.133062 20 C 5.649319 7.878239 2.466404 5.387165 6.875810 21 C 6.560157 8.810373 3.730930 4.830874 7.750907 22 C 7.282500 9.536679 4.876415 3.507835 8.368239 23 C 7.200857 9.415414 5.083658 2.596174 8.190313 24 C 6.378930 8.546198 4.250989 3.510430 7.362673 25 C 5.547891 7.735257 2.869655 4.834081 6.661101 26 C 3.987776 4.264532 4.440461 11.389608 4.583011 27 C 4.332556 4.299985 5.227952 11.612543 4.653009 28 C 5.402618 4.840038 6.576724 12.943876 5.477710 29 C 6.097019 5.319741 7.230974 14.001169 6.166702 30 C 5.857437 5.287026 6.687481 13.824803 6.113203 31 C 4.870302 4.779186 5.350021 12.580585 5.370600 32 H 2.098774 2.151100 6.358179 9.699403 1.080449 33 H 3.230766 2.148938 6.126432 12.281274 3.148186 34 H 3.150531 4.899657 2.014175 8.194389 4.260286 35 H 5.106710 6.113587 3.321536 10.946377 6.145232 36 H 6.940846 8.957784 3.350043 7.703748 8.247712 37 H 6.925681 9.130281 4.066801 5.637160 8.143777 38 H 8.114112 10.352580 5.836261 3.484155 9.172033 39 H 6.637216 8.692304 4.894425 3.489058 7.497019 40 H 5.131521 7.207620 2.519774 5.651057 6.214405 41 H 4.121626 4.356210 4.998766 10.840689 4.443348 42 H 7.034697 6.027913 8.306538 15.012992 6.976992 43 H 6.654350 5.975712 7.432199 14.712775 6.891160 44 H 3.260152 3.978147 4.038462 10.910374 4.128314 45 H 2.507672 4.192816 2.725483 9.139292 3.744955 46 H 5.566486 6.846291 2.972425 9.619666 6.560276 47 H 6.612991 7.848077 3.467452 10.531921 7.687567 48 H 6.029073 6.828490 4.172793 11.314933 6.890329 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333015 1.550266 0.000000 14 C 4.757621 2.549381 1.560270 0.000000 15 C 5.823523 3.914539 2.549997 1.534531 0.000000 16 C 5.431624 2.956350 2.519630 1.506444 2.483365 17 C 7.213104 4.762195 4.813484 3.913986 4.678861 18 C 6.667168 4.353048 4.272875 3.670874 4.347051 19 C 10.385750 8.933574 8.947018 8.926925 9.259589 20 C 7.386359 5.330610 5.292686 4.938315 5.478889 21 C 8.372736 6.360358 6.527329 6.144206 6.769016 22 C 9.256092 7.441189 7.598480 7.344074 7.883114 23 C 9.257106 7.635386 7.636906 7.540427 7.922584 24 C 8.374826 6.804601 6.617299 6.602950 6.862117 25 C 7.393745 5.607301 5.359726 5.239832 5.551357 26 C 3.205031 2.505160 1.524030 2.531367 3.009600 27 C 3.569645 3.563510 2.535950 3.625588 3.681190 28 C 4.204092 4.693595 3.806597 4.771750 4.692898 29 C 4.523414 5.049164 4.346903 5.122644 5.146817 30 C 4.235870 4.365415 3.842878 4.415225 4.688496 31 C 3.582373 3.090259 2.554043 3.111854 3.648929 32 H 3.129744 4.454817 5.178728 6.607737 7.554669 33 H 1.081590 2.861300 3.526427 4.816824 5.837179 34 H 4.286239 2.623756 1.931512 2.535154 3.104345 35 H 4.894164 2.767985 2.165905 1.093312 2.160812 36 H 8.138244 5.720006 5.871738 4.950027 5.679514 37 H 8.608152 6.503363 6.806555 6.303179 7.046134 38 H 10.094363 8.299921 8.557991 8.275949 8.865284 39 H 8.629237 7.271658 6.968813 7.084542 7.205196 40 H 6.840908 5.127911 4.648358 4.614630 4.772272 41 H 3.862373 3.811517 2.736678 3.877047 3.824735 42 H 5.346665 6.093770 5.429759 6.175058 6.117192 43 H 4.899823 5.042319 4.687669 5.084943 5.405490 44 H 2.747944 1.091580 2.187543 2.818092 4.240467 45 H 3.314355 1.091654 2.179216 2.761385 4.184371 46 H 5.982351 4.193079 2.765703 2.163124 1.091755 47 H 6.787207 4.713365 3.502533 2.171118 1.092226 48 H 5.787516 4.240468 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715833 3.026195 2.502236 3.721931 1.400517 22 C 5.972801 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438636 2.790997 24 C 5.538869 4.937725 3.764526 2.456348 2.420410 25 C 4.154591 3.757233 2.486658 3.723962 1.399860 26 C 3.861347 6.237158 5.763763 10.335515 6.785595 27 C 4.890110 7.258670 6.596394 10.621770 7.433169 28 C 6.140458 8.542983 7.946290 11.971169 8.814868 29 C 6.575290 8.973354 8.565769 12.989024 9.583417 30 C 5.852852 8.173775 7.947290 12.763703 9.096328 31 C 4.503860 6.807990 6.584602 11.500532 7.753981 32 H 6.773939 7.998759 7.095062 8.946482 7.191458 33 H 5.693387 7.603788 7.196359 11.290308 8.066565 34 H 2.520423 4.276861 3.260442 7.141412 3.854665 35 H 2.120299 4.255843 4.327323 9.806131 5.703017 36 H 3.489866 1.079702 2.208476 6.600049 2.934540 37 H 4.817418 2.737757 2.724224 4.589512 2.159782 38 H 6.862665 5.071584 4.650640 2.671213 3.405930 39 H 6.184765 5.878039 4.636285 2.673148 3.405366 40 H 3.773053 4.023582 2.683424 4.600161 2.149239 41 H 4.929684 7.190502 6.351817 9.893563 7.003704 42 H 7.640945 10.040316 9.644299 14.015379 10.657399 43 H 6.484590 8.710027 8.627457 13.633697 9.850308 44 H 3.350860 5.077145 4.945583 9.820788 6.065307 45 H 2.564652 3.917604 3.498773 8.054282 4.423680 46 H 2.756094 4.794464 4.178825 8.560443 5.074211 47 H 2.696592 4.495743 4.397916 9.428001 5.583059 48 H 3.437421 5.712141 5.401728 10.235125 6.524621 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042897 9.093798 9.061969 7.971374 6.754737 27 C 8.751023 9.672305 9.444915 8.241367 7.146400 28 C 10.132824 11.058621 10.814644 9.593379 8.518177 29 C 10.859762 11.884556 11.769898 10.607425 9.452315 30 C 10.304344 11.425952 11.472142 10.405705 9.165786 31 C 8.940059 10.082344 10.183069 9.164767 7.896100 32 H 7.982280 8.432874 8.146378 7.365822 6.854340 33 H 9.077859 10.047950 10.109761 9.213211 8.150544 34 H 5.174311 6.057492 5.889052 4.773851 3.597147 35 H 6.796327 8.068487 8.396102 7.547152 6.170818 36 H 2.925987 4.245393 5.259720 5.275304 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343116 9.149828 8.788595 7.530009 6.536112 42 H 11.939422 12.954801 12.814476 11.632908 10.497718 43 H 11.007528 12.181145 12.313545 11.296722 10.024926 44 H 7.008738 8.169727 8.492755 7.736855 6.502503 45 H 5.356034 6.449690 6.740621 6.029529 4.845897 46 H 6.431629 7.416972 7.286488 6.129548 4.898034 47 H 6.784120 7.936610 8.077138 7.109163 5.797222 48 H 7.829228 8.930200 8.920980 7.809480 6.527287 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554578 5.485366 6.280423 7.059732 7.113835 33 H 3.026844 3.487236 3.855150 3.856265 3.435108 34 H 3.200808 3.615166 5.001465 5.883197 5.640055 35 H 2.739973 4.020301 4.968257 5.018363 4.062290 36 H 7.287987 8.332383 9.610015 10.006607 9.160407 37 H 8.325721 9.172170 10.535250 11.145502 10.466515 38 H 10.066379 10.689633 12.075830 12.870033 12.364844 39 H 8.212259 8.300857 9.605829 10.714757 10.652805 40 H 5.947431 6.223842 7.576541 8.563054 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975054 4.899991 4.950433 4.019814 45 H 3.456556 4.470874 5.687100 6.109395 5.412456 46 H 3.350323 3.701517 4.811671 5.527901 5.299253 47 H 4.010481 4.736434 5.665496 5.999398 5.443901 48 H 2.669618 3.181070 3.946566 4.291776 3.922652 31 32 33 34 35 31 C 0.000000 32 H 6.409432 0.000000 33 H 2.986491 4.162658 0.000000 34 H 4.436318 4.886859 4.869216 0.000000 35 H 2.792342 7.124764 4.744679 3.536187 0.000000 36 H 7.799149 8.818123 8.532599 5.316162 5.198978 37 H 9.084531 8.445244 9.245043 5.701569 6.801178 38 H 11.008134 9.197421 10.888913 7.080186 8.937896 39 H 9.483512 7.405385 9.496186 5.052361 8.091732 40 H 7.155476 6.468809 7.561480 2.809114 5.629081 41 H 3.371488 5.128980 4.060036 3.180575 4.515077 42 H 3.388359 7.822393 4.617664 6.935594 6.025903 43 H 2.133850 7.911422 3.967276 6.558013 4.529555 44 H 2.788524 5.163076 2.713104 3.618795 2.592111 45 H 4.095021 4.590945 3.806565 2.511074 3.091571 46 H 4.293504 7.293241 6.157271 2.655522 3.062374 47 H 4.447098 8.529568 6.765437 3.931322 2.517696 48 H 3.119437 7.773466 5.643868 3.749559 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267221 8.877215 10.190173 7.484675 5.566169 42 H 11.068919 12.228636 13.944424 11.701684 9.589294 43 H 9.644339 11.083489 13.086484 11.598474 9.273430 44 H 5.964860 7.004279 8.971448 8.267095 6.075272 45 H 4.824978 5.460615 7.270285 6.604342 4.538393 46 H 5.807147 6.867406 8.445298 6.357532 4.010926 47 H 5.388812 6.974128 8.871845 7.525267 5.128655 48 H 6.710658 8.108234 9.922729 8.075963 5.683219 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947204 4.492618 0.000000 45 H 4.550990 7.164391 6.059834 1.779224 0.000000 46 H 3.530336 6.492389 6.135793 4.755700 4.369866 47 H 4.901910 6.921626 6.028559 4.926378 4.844843 48 H 3.519751 5.195808 4.634675 4.446657 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0917612146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000002 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 854. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1314 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 854. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2415 613. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 -0.000004187 -0.000002105 2 9 -0.000001177 -0.000001834 -0.000000520 3 9 0.000001971 0.000004364 0.000001508 4 8 0.000000742 0.000001264 0.000000374 5 7 -0.000002864 0.000001117 0.000001458 6 7 -0.000002967 0.000001883 0.000001764 7 7 -0.000003973 0.000003193 0.000002806 8 7 0.000000690 -0.000001366 -0.000000943 9 7 0.000001181 0.000001583 0.000000422 10 6 -0.000003734 0.000003213 0.000002720 11 6 -0.000003551 0.000001777 0.000002099 12 6 -0.000001953 -0.000000383 0.000000457 13 6 -0.000000042 0.000000066 0.000000025 14 6 0.000000893 -0.000001514 -0.000001021 15 6 0.000002842 -0.000001158 -0.000001441 16 6 0.000000638 -0.000002313 -0.000001231 17 6 -0.000000079 -0.000003899 -0.000001888 18 6 0.000000489 -0.000002185 -0.000001346 19 6 0.000000833 0.000000997 -0.000000177 20 6 0.000000561 -0.000001438 -0.000000878 21 6 -0.000000146 -0.000002228 -0.000000915 22 6 0.000000295 -0.000001547 -0.000000797 23 6 0.000000982 0.000000076 -0.000000117 24 6 0.000001562 0.000000863 0.000000201 25 6 0.000001578 0.000000028 -0.000000430 26 6 0.000000261 0.000000642 0.000000265 27 6 0.000001016 0.000002223 0.000000789 28 6 0.000001163 0.000002796 0.000001044 29 6 0.000000619 0.000001889 0.000000729 30 6 -0.000000201 0.000000286 0.000000195 31 6 -0.000000364 -0.000000297 -0.000000035 32 1 -0.000004031 0.000004160 0.000003292 33 1 -0.000003485 0.000001338 0.000001729 34 1 0.000000687 0.000000861 0.000000179 35 1 0.000000329 -0.000002453 -0.000001315 36 1 -0.000000275 -0.000004838 -0.000002266 37 1 -0.000000915 -0.000003386 -0.000001424 38 1 -0.000000592 -0.000002025 -0.000000898 39 1 0.000002261 0.000002133 0.000000302 40 1 0.000002000 0.000000735 -0.000000280 41 1 0.000001495 0.000003017 0.000001012 42 1 0.000000743 0.000002377 0.000000945 43 1 -0.000000713 -0.000000500 -0.000000029 44 1 -0.000002600 -0.000001270 0.000000181 45 1 -0.000002189 -0.000000853 0.000000270 46 1 0.000003413 -0.000000195 -0.000001166 47 1 0.000003488 -0.000002246 -0.000002205 48 1 0.000003102 -0.000000766 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004838 RMS 0.000001834 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 0.000000088 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -1.00D-11 DEPred=-1.83D-12 R= 5.47D+00 Trust test= 5.47D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.80267755D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92696 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91871 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91080 A32 1.88912 -0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89790 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11144 A44 2.24531 0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A59 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 -0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 -0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14331 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12153 0.00000 0.00000 0.00001 0.00001 3.12154 D3 0.00741 -0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18405 -0.00000 0.00000 -0.00001 -0.00001 1.18404 D6 -0.93943 0.00000 0.00000 -0.00001 -0.00001 -0.93944 D7 -3.03586 -0.00000 0.00000 -0.00001 -0.00001 -3.03587 D8 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D11 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -3.07451 0.00000 0.00000 0.00000 0.00000 -3.07450 D13 0.07309 0.00000 0.00000 0.00000 0.00000 0.07309 D14 -1.58502 0.00000 0.00000 0.00003 0.00003 -1.58500 D15 2.56037 0.00000 0.00000 0.00003 0.00003 2.56040 D16 0.50609 0.00000 0.00000 0.00003 0.00003 0.50612 D17 1.47262 0.00000 0.00000 0.00002 0.00002 1.47264 D18 -0.66517 0.00000 0.00000 0.00003 0.00003 -0.66514 D19 -2.71946 0.00000 0.00000 0.00003 0.00003 -2.71943 D20 -0.00356 0.00000 0.00000 -0.00000 -0.00000 -0.00356 D21 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D22 -0.00191 -0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13675 -0.00000 0.00000 -0.00000 -0.00000 -3.13675 D24 0.00676 0.00000 0.00000 -0.00000 -0.00000 0.00676 D25 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D26 -0.00597 -0.00000 0.00000 -0.00000 -0.00000 -0.00597 D27 -3.12797 -0.00000 0.00000 -0.00001 -0.00001 -3.12798 D28 0.01204 0.00000 0.00000 0.00000 0.00000 0.01204 D29 3.13951 0.00000 0.00000 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0.00000 0.00000 -3.13936 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11464 0.00000 0.00000 0.00000 0.00000 -3.11463 D88 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D89 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D90 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D91 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D92 -3.12979 0.00000 0.00000 0.00000 0.00000 -3.12978 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D96 3.13900 0.00000 0.00000 -0.00000 -0.00000 3.13900 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 -0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 0.00001 0.00001 -3.10786 D102 0.02456 0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.160795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.935234 6.652529 2 9 0 -2.032137 10.792548 2.892816 3 9 0 2.331561 9.568347 -0.072443 4 8 0 1.107690 8.410899 4.417657 5 7 0 1.139574 11.153877 5.063903 6 7 0 2.169573 10.877946 5.888364 7 7 0 2.735950 12.511880 4.433102 8 7 0 -0.479089 7.355669 6.488455 9 7 0 3.707035 4.240107 12.055719 10 6 0 3.099805 11.716762 5.474162 11 6 0 1.497521 12.123483 4.200596 12 6 0 -0.086635 10.387387 5.130822 13 6 0 -0.046796 9.169960 4.171861 14 6 0 -1.327752 8.298832 4.358222 15 6 0 -1.293926 7.069413 3.440524 16 6 0 -1.458088 7.853050 5.791284 17 6 0 -2.195112 7.250860 8.028200 18 6 0 -0.874510 7.014117 7.766945 19 6 0 2.935978 4.712597 11.333142 20 6 0 0.108777 6.431311 8.698234 21 6 0 -0.140752 6.387471 10.075645 22 6 0 0.780837 5.822394 10.942785 23 6 0 1.975711 5.298414 10.436269 24 6 0 2.241119 5.346040 9.063877 25 6 0 1.310374 5.910181 8.204069 26 6 0 0.049447 9.668486 2.734892 27 6 0 1.164467 9.370412 1.952919 28 6 0 1.249259 9.868044 0.661434 29 6 0 0.262441 10.663488 0.101318 30 6 0 -0.854616 10.967646 0.872850 31 6 0 -0.938855 10.468354 2.161502 32 1 0 4.072581 11.761414 5.942225 33 1 0 0.829854 12.506548 3.440781 34 1 0 1.008741 8.009120 5.298372 35 1 0 -2.196728 8.914542 4.111013 36 1 0 -2.751903 7.043241 8.929662 37 1 0 -1.053371 6.814346 10.477940 38 1 0 0.587654 5.791430 12.009063 39 1 0 3.170205 4.940054 8.680009 40 1 0 1.505385 5.945498 7.138522 41 1 0 1.961450 8.760606 2.358361 42 1 0 0.373079 11.032151 -0.911272 43 1 0 -1.659550 11.585375 0.492318 44 1 0 -0.930295 11.037339 4.891349 45 1 0 -0.179730 10.045057 6.163223 46 1 0 -0.401002 6.477151 3.649903 47 1 0 -2.177280 6.448366 3.604675 48 1 0 -1.274159 7.375562 2.392159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813155 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668255 4.225625 4.795680 0.000000 5 N 5.451210 3.860560 5.506069 2.818259 0.000000 6 N 5.965592 5.160907 6.105122 3.062172 1.347877 7 N 7.638797 5.297475 5.397023 4.412427 2.188721 8 N 2.556041 5.210827 7.472689 2.814175 4.367586 9 N 9.345572 12.642443 13.318197 9.082516 10.162557 10 C 7.242089 5.818448 5.997559 4.001682 2.080302 11 C 6.591733 3.992513 5.048089 3.739300 1.346685 12 C 4.074672 2.992959 5.795901 2.416925 1.447609 13 C 4.022854 2.865366 4.881538 1.403364 2.477729 14 C 2.840872 2.976944 5.884984 2.438743 3.838875 15 C 3.721950 3.834928 5.632918 2.919269 5.023955 16 C 1.735999 4.167889 7.189366 2.963320 4.262909 17 C 1.717763 6.240375 9.564619 5.028937 5.927961 18 C 2.540230 6.274853 8.846412 4.134955 5.338594 19 C 8.191041 11.527665 12.410922 8.052577 9.166270 20 C 3.985398 7.570125 9.576354 4.820782 6.047606 21 C 4.698850 8.635686 10.918516 6.137239 7.033877 22 C 6.073531 9.870018 11.737639 7.027410 7.944474 23 C 6.757351 10.156379 11.348656 6.831157 7.990487 24 C 6.293081 9.274004 10.065207 5.680262 7.137518 25 C 4.977054 7.951056 9.106352 4.542201 6.114423 26 C 5.237151 2.370959 3.619282 2.352255 2.969689 27 C 6.417417 3.622727 2.345928 2.645529 3.586027 28 C 7.574518 4.074473 1.341556 4.031442 4.587715 29 C 7.795264 3.615827 2.347506 4.941598 5.063308 30 C 6.859016 2.344670 3.606016 4.790956 4.645040 31 C 5.539293 1.354691 4.061545 3.675827 3.635071 32 H 8.040249 6.892400 6.634525 4.726610 3.121391 33 H 6.752708 3.380688 4.819844 4.219695 2.135455 34 H 4.197031 4.772956 5.746886 0.973076 3.156199 35 H 2.829443 2.244549 6.199529 3.356615 4.129592 36 H 2.454711 7.142750 10.642165 6.093040 6.854562 37 H 4.420112 8.620799 11.417218 6.629192 7.276835 38 H 6.774697 10.722894 12.777680 8.047453 8.791798 39 H 7.120375 9.736921 9.936288 5.870977 7.470695 40 H 4.915586 7.350780 8.112066 3.693164 5.618280 41 H 6.585799 4.512557 2.588095 2.256524 3.704482 42 H 8.827931 4.507056 2.584959 5.983987 6.025367 43 H 7.278125 2.555345 4.507364 5.757014 5.377795 44 H 4.105763 2.295237 6.118568 3.357969 2.080315 45 H 3.526778 3.832194 6.739241 2.715681 2.044150 46 H 4.207890 4.675087 5.556821 2.570016 5.122942 47 H 3.481059 4.404512 6.601903 3.911969 5.939082 48 H 4.616997 3.535672 4.887104 3.293595 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447691 6.414629 0.000000 9 N 9.190265 11.290240 7.630517 0.000000 10 C 1.319282 1.359561 5.732051 9.979279 0.000000 11 C 2.202630 1.318567 5.645648 11.346036 2.086793 12 C 2.430019 3.601009 3.344922 10.006757 3.469656 13 C 3.282665 4.356644 2.974078 10.027459 4.252445 14 C 4.607000 5.853978 2.479451 10.053546 5.703580 15 C 5.700234 6.844381 3.167931 10.355490 6.711066 16 C 4.724336 6.413994 1.300721 8.886788 5.983580 17 C 6.065074 8.057197 2.307928 7.753766 7.382651 18 C 5.265424 7.373963 1.381142 6.861434 6.570153 19 C 8.261024 10.415343 6.489953 1.157538 9.133062 20 C 5.649320 7.878243 2.466404 5.387164 6.875819 21 C 6.560129 8.810340 3.730926 4.830873 7.750884 22 C 7.282470 9.536648 4.876413 3.507833 8.368215 23 C 7.200847 9.415416 5.083658 2.596173 8.190316 24 C 6.378949 8.546238 4.250992 3.510430 7.362710 25 C 5.547919 7.735301 2.869659 4.834081 6.661144 26 C 3.987745 4.264517 4.440463 11.389603 4.582981 27 C 4.332507 4.299963 5.227959 11.612547 4.652961 28 C 5.402562 4.840000 6.576731 12.943882 5.477648 29 C 6.096970 5.319695 7.230979 14.001170 6.166642 30 C 5.857401 5.286986 6.687483 13.824797 6.113157 31 C 4.870276 4.779159 5.350020 12.580576 5.370569 32 H 2.098774 2.151100 6.358196 9.699407 1.080449 33 H 3.230766 2.148938 6.126435 12.281261 3.148186 34 H 3.150521 4.899672 2.014183 8.194388 4.260289 35 H 5.106713 6.113582 3.321536 10.946375 6.145231 36 H 6.940849 8.957767 3.350043 7.703745 8.247713 37 H 6.925635 9.130219 4.066794 5.637159 8.143730 38 H 8.114067 10.352526 5.836257 3.484153 9.171990 39 H 6.637252 8.692372 4.894430 3.489059 7.497079 40 H 5.131577 7.207701 2.519782 5.651058 6.214480 41 H 4.121573 4.356197 4.998775 10.840698 4.443301 42 H 7.034644 6.027860 8.306544 15.012994 6.976926 43 H 6.654318 5.975668 7.432198 14.712765 6.891117 44 H 3.260158 3.978142 4.038445 10.910335 4.128315 45 H 2.507684 4.192818 2.725472 9.139251 3.744963 46 H 5.566468 6.846300 2.972418 9.619671 6.560267 47 H 6.612983 7.848077 3.467454 10.531938 7.687561 48 H 6.029049 6.828483 4.172790 11.314935 6.890306 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333022 1.550266 0.000000 14 C 4.757622 2.549382 1.560270 0.000000 15 C 5.823530 3.914539 2.549997 1.534530 0.000000 16 C 5.431622 2.956343 2.519629 1.506444 2.483366 17 C 7.213081 4.762171 4.813477 3.913987 4.678870 18 C 6.667159 4.353027 4.272869 3.670874 4.347055 19 C 10.385740 8.933543 8.947009 8.926924 9.259594 20 C 7.386352 5.330587 5.292680 4.938315 5.478893 21 C 8.372692 6.360309 6.527308 6.144200 6.769024 22 C 9.256051 7.441141 7.598460 7.344070 7.883123 23 C 9.257097 7.635358 7.636899 7.540426 7.922589 24 C 8.374854 6.804597 6.617307 6.602954 6.862117 25 C 7.393777 5.607304 5.359737 5.239838 5.551356 26 C 3.205030 2.505159 1.524030 2.531369 3.009609 27 C 3.569646 3.563504 2.535950 3.625593 3.681204 28 C 4.204082 4.693587 3.806596 4.771756 4.692917 29 C 4.523393 5.049158 4.346903 5.122650 5.146838 30 C 4.235847 4.365412 3.842879 4.415229 4.688514 31 C 3.582358 3.090259 2.554043 3.111856 3.648941 32 H 3.129744 4.454817 5.178715 6.607733 7.554652 33 H 1.081590 2.861299 3.526444 4.816828 5.837198 34 H 4.286257 2.623752 1.931512 2.535156 3.104339 35 H 4.894160 2.767991 2.165905 1.093312 2.160812 36 H 8.138214 5.719979 5.871730 4.950028 5.679526 37 H 8.608080 6.503297 6.806522 6.303168 7.046144 38 H 10.094301 8.299861 8.557964 8.275942 8.865295 39 H 8.629291 7.271669 6.968831 7.084549 7.205195 40 H 6.840977 5.127939 4.648387 4.614640 4.772265 41 H 3.862383 3.811510 2.736678 3.877052 3.824746 42 H 5.346641 6.093764 5.429759 6.175065 6.117215 43 H 4.899794 5.042317 4.687669 5.084946 5.405508 44 H 2.747933 1.091580 2.187541 2.818088 4.240467 45 H 3.314352 1.091654 2.179217 2.761391 4.184373 46 H 5.982368 4.193078 2.765705 2.163123 1.091755 47 H 6.787211 4.713365 3.502532 2.171118 1.092226 48 H 5.787522 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738375 6.610106 5.703908 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026197 2.502236 3.721930 1.400517 22 C 5.972798 4.403589 3.774432 2.455333 2.420837 23 C 6.316093 5.196788 4.265289 1.438636 2.790997 24 C 5.538871 4.937723 3.764526 2.456347 2.420410 25 C 4.154594 3.757230 2.486659 3.723962 1.399860 26 C 3.861347 6.237152 5.763760 10.335511 6.785593 27 C 4.890115 7.258671 6.596397 10.621773 7.433174 28 C 6.140464 8.542985 7.946294 11.971174 8.814874 29 C 6.575294 8.973352 8.565770 12.989025 9.583418 30 C 5.852852 8.173766 7.947285 12.763696 9.096324 31 C 4.503858 6.807980 6.584595 11.500524 7.753975 32 H 6.773950 7.998772 7.095079 8.946489 7.191476 33 H 5.693381 7.603754 7.196343 11.290296 8.066553 34 H 2.520430 4.276867 3.260448 7.141411 3.854670 35 H 2.120299 4.255843 4.327322 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817411 2.737762 2.724223 4.589512 2.159782 38 H 6.862661 5.071587 4.650640 2.671212 3.405930 39 H 6.184769 5.878035 4.636285 2.673147 3.405366 40 H 3.773059 4.023577 2.683424 4.600161 2.149239 41 H 4.929692 7.190508 6.351825 9.893572 7.003714 42 H 7.640950 10.040315 9.644301 14.015380 10.657401 43 H 6.484588 8.710015 8.627450 13.633687 9.850301 44 H 3.350843 5.077108 4.945552 9.820750 6.065274 45 H 2.564651 3.917581 3.498749 8.054242 4.423650 46 H 2.756091 4.794469 4.178825 8.560446 5.074211 47 H 2.696596 4.495763 4.397929 9.428017 5.583072 48 H 3.437422 5.712150 5.401730 10.235126 6.524623 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407386 1.399585 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415858 2.790821 2.408246 1.387015 0.000000 26 C 8.042878 9.093782 9.061966 7.971387 6.754753 27 C 8.751012 9.672295 9.444920 8.241388 7.146423 28 C 10.132813 11.058612 10.814650 9.593402 8.518202 29 C 10.859746 11.884542 11.769899 10.607444 9.452336 30 C 10.304322 11.425932 11.472137 10.405717 9.165801 31 C 8.940036 10.082322 10.183062 9.164776 7.896112 32 H 7.982268 8.432861 8.146389 7.365866 6.854389 33 H 9.077808 10.047904 10.109749 9.213238 8.150575 34 H 5.174304 6.057484 5.889053 4.773864 3.597166 35 H 6.796320 8.068481 8.396100 7.547155 6.170823 36 H 2.925992 4.245396 5.259718 5.275298 4.279300 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154866 3.406822 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393386 2.146543 1.083821 41 H 8.343111 9.149824 8.788605 7.530034 6.536140 42 H 11.939406 12.954787 12.814479 11.632929 10.497740 43 H 11.007503 12.181121 12.313536 11.296732 10.024938 44 H 7.008679 8.169670 8.492719 7.736843 6.502497 45 H 5.355978 6.449634 6.740584 6.029516 4.845891 46 H 6.431635 7.416979 7.286491 6.129545 4.898029 47 H 6.784144 7.936634 8.077153 7.109167 5.797223 48 H 7.829233 8.930204 8.920981 7.809479 6.527285 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554542 5.485305 6.280346 7.059660 7.113782 33 H 3.026865 3.487269 3.855175 3.856273 3.435102 34 H 3.200808 3.615166 5.001464 5.883197 5.640055 35 H 2.739971 4.020301 4.968258 5.018363 4.062290 36 H 7.287980 8.332384 9.610016 10.006604 9.160397 37 H 8.325690 9.172146 10.535225 11.145471 10.466478 38 H 10.066354 10.689615 12.075810 12.870008 12.364813 39 H 8.212284 8.300891 9.605866 10.714789 10.652830 40 H 5.947465 6.223884 7.576584 8.563093 8.369601 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906256 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975052 4.899989 4.950432 4.019815 45 H 3.456556 4.470869 5.687093 6.109391 5.412457 46 H 3.350339 3.701542 4.811702 5.527932 5.299278 47 H 4.010487 4.736446 5.665513 5.999416 5.443914 48 H 2.669625 3.181078 3.946583 4.291800 3.922676 31 32 33 34 35 31 C 0.000000 32 H 6.409396 0.000000 33 H 2.986490 4.162658 0.000000 34 H 4.436318 4.886857 4.869241 0.000000 35 H 2.792341 7.124763 4.744672 3.536190 0.000000 36 H 7.799137 8.818136 8.532556 5.316167 5.198978 37 H 9.084494 8.445210 9.244961 5.701554 6.801165 38 H 11.008102 9.197388 10.888844 7.080172 8.937886 39 H 9.483533 7.405451 9.496240 5.052381 8.091739 40 H 7.155505 6.468887 7.561547 2.809153 5.629091 41 H 3.371487 5.128918 4.060077 3.180574 4.515078 42 H 3.388359 7.822312 4.617668 6.935594 6.025904 43 H 2.133850 7.911371 3.967257 6.558013 4.529554 44 H 2.788527 5.163079 2.713087 3.618790 2.592112 45 H 4.095024 4.590955 3.806558 2.511069 3.091587 46 H 4.293522 7.293224 6.157302 2.655514 3.062373 47 H 4.447105 8.529559 6.765447 3.931322 2.517693 48 H 3.119454 7.773435 5.643890 3.749547 2.484764 36 37 38 39 40 36 H 0.000000 37 H 2.309669 0.000000 38 H 4.711941 2.466507 0.000000 39 H 6.289443 4.958237 4.298490 0.000000 40 H 4.747392 4.295794 4.958643 2.481678 0.000000 41 H 8.267227 8.877197 10.190160 7.484713 5.566216 42 H 11.068916 12.228605 13.944399 11.701719 9.589334 43 H 9.644325 11.083448 13.086449 11.598496 9.273459 44 H 5.964818 7.004200 8.971376 8.267099 6.075291 45 H 4.824952 5.460542 7.270218 6.604341 4.538414 46 H 5.807155 6.867413 8.445307 6.357526 4.010913 47 H 5.388836 6.974158 8.871875 7.525264 5.128642 48 H 6.710671 8.108240 9.922735 8.075959 5.683212 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467855 5.947202 4.492619 0.000000 45 H 4.550982 7.164386 6.059836 1.779223 0.000000 46 H 3.530358 6.492423 6.135817 4.755698 4.369861 47 H 4.901921 6.921646 6.028571 4.926375 4.844848 48 H 3.519752 5.195834 4.634701 4.446662 4.748147 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367034 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0930716045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000044 0.000004 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3589 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000040 -0.000004348 -0.000002091 2 9 -0.000001123 -0.000001868 -0.000000469 3 9 0.000001859 0.000004301 0.000001566 4 8 0.000000723 0.000001359 0.000000450 5 7 -0.000002804 0.000001105 0.000001584 6 7 -0.000003016 0.000002087 0.000001961 7 7 -0.000004206 0.000003259 0.000002867 8 7 0.000000846 -0.000001297 -0.000000828 9 7 0.000001240 0.000001439 0.000000369 10 6 -0.000003722 0.000003036 0.000002758 11 6 -0.000003175 0.000001894 0.000001741 12 6 -0.000002092 -0.000000211 0.000000346 13 6 0.000000107 -0.000000160 -0.000000216 14 6 0.000000788 -0.000001678 -0.000001075 15 6 0.000002954 -0.000001139 -0.000001541 16 6 0.000000558 -0.000001977 -0.000001348 17 6 0.000000229 -0.000003844 -0.000001997 18 6 0.000000341 -0.000002352 -0.000000922 19 6 0.000001354 0.000000823 0.000000483 20 6 0.000000650 -0.000001452 -0.000000987 21 6 -0.000000164 -0.000002201 -0.000001255 22 6 -0.000000362 -0.000001330 -0.000000641 23 6 0.000000866 0.000000079 -0.000000408 24 6 0.000001727 0.000000944 -0.000000318 25 6 0.000001150 0.000000342 -0.000000307 26 6 0.000000075 0.000000572 0.000000271 27 6 0.000000955 0.000002297 0.000000766 28 6 0.000001343 0.000002813 0.000000942 29 6 0.000000562 0.000001813 0.000000791 30 6 -0.000000247 0.000000340 0.000000184 31 6 -0.000000358 -0.000000300 0.000000070 32 1 -0.000004054 0.000004177 0.000003323 33 1 -0.000003512 0.000001305 0.000001788 34 1 0.000000693 0.000000767 0.000000338 35 1 0.000000321 -0.000002418 -0.000001296 36 1 -0.000000270 -0.000004866 -0.000002415 37 1 -0.000000852 -0.000003510 -0.000001418 38 1 -0.000000557 -0.000002130 -0.000000794 39 1 0.000002373 0.000002102 0.000000330 40 1 0.000002062 0.000000728 -0.000000251 41 1 0.000001514 0.000002996 0.000000999 42 1 0.000000733 0.000002350 0.000000912 43 1 -0.000000696 -0.000000520 -0.000000052 44 1 -0.000002597 -0.000001223 0.000000236 45 1 -0.000002068 -0.000000924 0.000000201 46 1 0.000003373 -0.000000207 -0.000001174 47 1 0.000003433 -0.000002264 -0.000002172 48 1 0.000003087 -0.000000710 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004866 RMS 0.000001840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000089 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= -1.59D-11 DEPred=-4.16D-11 R= 3.83D-01 Trust test= 3.83D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.05939156D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244070D-03 Quartic linear search produced a step of -0.38107. Iteration 1 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 -0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 -0.00000 0.00000 -0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 -0.00000 -0.00000 1.92696 A13 2.14274 -0.00000 -0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91871 -0.00000 -0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 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 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.877918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963150 7.935216 6.652524 2 9 0 -2.032132 10.792559 2.892820 3 9 0 2.331547 9.568324 -0.072454 4 8 0 1.107689 8.410898 4.417657 5 7 0 1.139582 11.153875 5.063904 6 7 0 2.169576 10.877944 5.888372 7 7 0 2.735967 12.511871 4.433109 8 7 0 -0.479087 7.355679 6.488459 9 7 0 3.707040 4.240117 12.055721 10 6 0 3.099813 11.716755 5.474173 11 6 0 1.497538 12.123478 4.200596 12 6 0 -0.086630 10.387391 5.130821 13 6 0 -0.046796 9.169963 4.171860 14 6 0 -1.327754 8.298839 4.358224 15 6 0 -1.293935 7.069422 3.440523 16 6 0 -1.458089 7.853054 5.791285 17 6 0 -2.195117 7.250843 8.028194 18 6 0 -0.874512 7.014115 7.766945 19 6 0 2.935981 4.712607 11.333145 20 6 0 0.108778 6.431313 8.698235 21 6 0 -0.140762 6.387452 10.075643 22 6 0 0.780827 5.822378 10.942784 23 6 0 1.975714 5.298422 10.436271 24 6 0 2.241132 5.346070 9.063882 25 6 0 1.310386 5.910207 8.204073 26 6 0 0.049446 9.668486 2.734891 27 6 0 1.164461 9.370404 1.952914 28 6 0 1.249251 9.868032 0.661427 29 6 0 0.262434 10.663479 0.101314 30 6 0 -0.854618 10.967647 0.872850 31 6 0 -0.938854 10.468358 2.161503 32 1 0 4.072586 11.761405 5.942241 33 1 0 0.829875 12.506543 3.440778 34 1 0 1.008740 8.009123 5.298373 35 1 0 -2.196728 8.914553 4.111019 36 1 0 -2.751911 7.043213 8.929652 37 1 0 -1.053391 6.814307 10.477935 38 1 0 0.587636 5.791397 12.009060 39 1 0 3.170227 4.940101 8.680015 40 1 0 1.505405 5.945540 7.138527 41 1 0 1.961442 8.760593 2.358354 42 1 0 0.373069 11.032139 -0.911278 43 1 0 -1.659550 11.585379 0.492319 44 1 0 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6.240383 9.564617 5.028939 5.927975 18 C 2.540231 6.274855 8.846410 4.134955 5.338597 19 C 8.191042 11.527664 12.410923 8.052576 9.166262 20 C 3.985398 7.570125 9.576352 4.820781 6.047604 21 C 4.698850 8.635692 10.918522 6.137245 7.033889 22 C 6.073531 9.870022 11.737645 7.027415 7.944482 23 C 6.757352 10.156378 11.348656 6.831156 7.990480 24 C 6.293082 9.273997 10.065199 5.680253 7.137495 25 C 4.977055 7.951049 9.106343 4.542190 6.114400 26 C 5.237156 2.370959 3.619282 2.352255 2.969694 27 C 6.417419 3.622727 2.345928 2.645530 3.586035 28 C 7.574519 4.074474 1.341556 4.031443 4.587726 29 C 7.795266 3.615827 2.347506 4.941598 5.063317 30 C 6.859022 2.344670 3.606016 4.790957 4.645046 31 C 5.539300 1.354691 4.061545 3.675827 3.635074 32 H 8.040262 6.892402 6.634559 4.726613 3.121391 33 H 6.752731 3.380693 4.819849 4.219689 2.135455 34 H 4.197034 4.772955 5.746887 0.973076 3.156195 35 H 2.829444 2.244550 6.199527 3.356615 4.129591 36 H 2.454711 7.142759 10.642163 6.093043 6.854580 37 H 4.420111 8.620811 11.417229 6.629204 7.276862 38 H 6.774696 10.722901 12.777690 8.047462 8.791815 39 H 7.120376 9.736910 9.936275 5.870962 7.470660 40 H 4.915587 7.350768 8.112048 3.693144 5.618242 41 H 6.585798 4.512556 2.588095 2.256525 3.704491 42 H 8.827932 4.507056 2.584959 5.983988 6.025377 43 H 7.278131 2.555346 4.507364 5.757014 5.377800 44 H 4.105787 2.295233 6.118572 3.357970 2.080316 45 H 3.526798 3.832190 6.739245 2.715680 2.044149 46 H 4.207880 4.675084 5.556806 2.570018 5.122943 47 H 3.481040 4.404512 6.601892 3.911970 5.939083 48 H 4.616985 3.535668 4.887094 3.293600 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447681 6.414620 0.000000 9 N 9.190252 11.290222 7.630518 0.000000 10 C 1.319282 1.359561 5.732040 9.979260 0.000000 11 C 2.202630 1.318567 5.645641 11.346024 2.086793 12 C 2.430018 3.601009 3.344918 10.006755 3.469656 13 C 3.282669 4.356646 2.974076 10.027459 4.252448 14 C 4.607000 5.853980 2.479452 10.053548 5.703581 15 C 5.700238 6.844384 3.167938 10.355499 6.711070 16 C 4.724335 6.413995 1.300721 8.886789 5.983579 17 C 6.065084 8.057210 2.307928 7.753767 7.382660 18 C 5.265423 7.373963 1.381142 6.861434 6.570151 19 C 8.261011 10.415326 6.489954 1.157538 9.133043 20 C 5.649314 7.878237 2.466404 5.387165 6.875810 21 C 6.560139 8.810350 3.730927 4.830873 7.750892 22 C 7.282475 9.536653 4.876414 3.507834 8.368219 23 C 7.200835 9.415402 5.083658 2.596174 8.190300 24 C 6.378920 8.546206 4.250992 3.510430 7.362675 25 C 5.547890 7.735271 2.869658 4.834082 6.661111 26 C 3.987754 4.264525 4.440461 11.389603 4.582991 27 C 4.332523 4.299978 5.227956 11.612548 4.652978 28 C 5.402580 4.840020 6.576729 12.943882 5.477671 29 C 6.096985 5.319715 7.230976 14.001170 6.166662 30 C 5.857411 5.287000 6.687481 13.824797 6.113171 31 C 4.870282 4.779168 5.350019 12.580575 5.370578 32 H 2.098774 2.151100 6.358184 9.699384 1.080449 33 H 3.230766 2.148938 6.126430 12.281251 3.148186 34 H 3.150520 4.899667 2.014180 8.194387 4.260285 35 H 5.106711 6.113585 3.321536 10.946375 6.145232 36 H 6.940863 8.957786 3.350043 7.703746 8.247727 37 H 6.925659 9.130246 4.066796 5.637160 8.143755 38 H 8.114081 10.352542 5.836258 3.484154 9.172004 39 H 6.637209 8.692324 4.894429 3.489059 7.497028 40 H 5.131532 7.207654 2.519781 5.651058 6.214430 41 H 4.121591 4.356211 4.998772 10.840698 4.443321 42 H 7.034661 6.027882 8.306541 15.012994 6.976948 43 H 6.654326 5.975682 7.432197 14.712765 6.891129 44 H 3.260156 3.978143 4.038443 10.910333 4.128315 45 H 2.507680 4.192817 2.725466 9.139249 3.744961 46 H 5.566473 6.846301 2.972428 9.619684 6.560270 47 H 6.612985 7.848079 3.467461 10.531947 7.687564 48 H 6.029055 6.828488 4.172796 11.314946 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333023 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823531 3.914539 2.549997 1.534531 0.000000 16 C 5.431624 2.956346 2.519630 1.506444 2.483366 17 C 7.213097 4.762186 4.813482 3.913986 4.678864 18 C 6.667162 4.353033 4.272871 3.670874 4.347056 19 C 10.385729 8.933542 8.947009 8.926926 9.259603 20 C 7.386349 5.330589 5.292681 4.938316 5.478897 21 C 8.372705 6.360323 6.527315 6.144202 6.769025 22 C 9.256059 7.441151 7.598466 7.344072 7.883126 23 C 9.257088 7.635356 7.636898 7.540428 7.922597 24 C 8.374828 6.804584 6.617299 6.602954 6.862128 25 C 7.393753 5.607290 5.359729 5.239837 5.551367 26 C 3.205034 2.505159 1.524030 2.531368 3.009605 27 C 3.569653 3.563507 2.535950 3.625590 3.681197 28 C 4.204093 4.693591 3.806596 4.771753 4.692908 29 C 4.523405 5.049160 4.346903 5.122647 5.146830 30 C 4.235856 4.365412 3.842879 4.415227 4.688508 31 C 3.582363 3.090258 2.554043 3.111855 3.648937 32 H 3.129744 4.454817 5.178719 6.607734 7.554658 33 H 1.081590 2.861299 3.526443 4.816830 5.837196 34 H 4.286252 2.623751 1.931512 2.535156 3.104345 35 H 4.894162 2.767990 2.165905 1.093312 2.160812 36 H 8.138235 5.719997 5.871737 4.950027 5.679517 37 H 8.608108 6.503321 6.806536 6.303171 7.046142 38 H 10.094319 8.299877 8.557973 8.275945 8.865296 39 H 8.629252 7.271648 6.968818 7.084549 7.205209 40 H 6.840937 5.127914 4.648370 4.614639 4.772280 41 H 3.862389 3.811514 2.736678 3.877049 3.824739 42 H 5.346654 6.093766 5.429759 6.175062 6.117206 43 H 4.899803 5.042317 4.687669 5.084945 5.405502 44 H 2.747936 1.091580 2.187542 2.818090 4.240467 45 H 3.314353 1.091654 2.179217 2.761389 4.184372 46 H 5.982366 4.193079 2.765704 2.163124 1.091755 47 H 6.787212 4.713365 3.502532 2.171118 1.092226 48 H 5.787523 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715831 3.026196 2.502235 3.721930 1.400517 22 C 5.972799 4.403588 3.774432 2.455333 2.420837 23 C 6.316094 5.196789 4.265289 1.438636 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486659 3.723962 1.399860 26 C 3.861347 6.237156 5.763762 10.335511 6.785593 27 C 4.890113 7.258672 6.596397 10.621774 7.433174 28 C 6.140461 8.542985 7.946294 11.971174 8.814873 29 C 6.575292 8.973354 8.565769 12.989025 9.583418 30 C 5.852852 8.173770 7.947286 12.763696 9.096324 31 C 4.503858 6.807985 6.584596 11.500523 7.753975 32 H 6.773948 7.998779 7.095075 8.946467 7.191465 33 H 5.693385 7.603772 7.196348 11.290287 8.066552 34 H 2.520429 4.276869 3.260448 7.141410 3.854669 35 H 2.120298 4.255843 4.327322 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737760 2.724223 4.589512 2.159782 38 H 6.862662 5.071586 4.650640 2.671212 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773058 4.023579 2.683424 4.600161 2.149239 41 H 4.929689 7.190508 6.351824 9.893573 7.003713 42 H 7.640947 10.040316 9.644300 14.015380 10.657401 43 H 6.484588 8.710020 8.627452 13.633687 9.850302 44 H 3.350849 5.077126 4.945560 9.820749 6.065278 45 H 2.564652 3.917597 3.498754 8.054241 4.423652 46 H 2.756093 4.794464 4.178829 8.560459 5.074219 47 H 2.696595 4.495751 4.397927 9.428025 5.583075 48 H 3.437422 5.712144 5.401732 10.235136 6.524628 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042885 9.093787 9.061966 7.971380 6.754745 27 C 8.751019 9.672301 9.444920 8.241380 7.146415 28 C 10.132819 11.058618 10.814650 9.593394 8.518193 29 C 10.859752 11.884547 11.769899 10.607437 9.452328 30 C 10.304328 11.425937 11.472137 10.405710 9.165794 31 C 8.940042 10.082327 10.183061 9.164769 7.896105 32 H 7.982273 8.432861 8.146369 7.365826 6.854353 33 H 9.077822 10.047913 10.109742 9.213215 8.150553 34 H 5.174309 6.057488 5.889052 4.773856 3.597156 35 H 6.796321 8.068482 8.396100 7.547154 6.170822 36 H 2.925990 4.245395 5.259718 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343117 9.149830 8.788605 7.530026 6.536130 42 H 11.939413 12.954793 12.814478 11.632921 10.497732 43 H 11.007510 12.181127 12.313536 11.296725 10.024932 44 H 7.008694 8.169681 8.492719 7.736832 6.502486 45 H 5.355993 6.449645 6.740582 6.029502 4.845876 46 H 6.431640 7.416986 7.286502 6.129561 4.898044 47 H 6.784140 7.936633 8.077160 7.109181 5.797237 48 H 7.829235 8.930209 8.920990 7.809490 6.527296 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554553 5.485326 6.280373 7.059683 7.113798 33 H 3.026865 3.487270 3.855179 3.856280 3.435109 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739971 4.020299 4.968256 5.018362 4.062289 36 H 7.287985 8.332386 9.610017 10.006606 9.160402 37 H 8.325702 9.172158 10.535237 11.145483 10.466490 38 H 10.066363 10.689625 12.075821 12.870018 12.364822 39 H 8.212271 8.300878 9.605853 10.714777 10.652818 40 H 5.947450 6.223867 7.576568 8.563078 8.369587 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975055 4.899991 4.950434 4.019815 45 H 3.456556 4.470871 5.687096 6.109392 5.412456 46 H 3.350333 3.701532 4.811689 5.527920 5.299269 47 H 4.010484 4.736440 5.665504 5.999408 5.443909 48 H 2.669622 3.181072 3.946574 4.291790 3.922667 31 32 33 34 35 31 C 0.000000 32 H 6.409406 0.000000 33 H 2.986494 4.162658 0.000000 34 H 4.436318 4.886854 4.869234 0.000000 35 H 2.792341 7.124763 4.744675 3.536190 0.000000 36 H 7.799143 8.818147 8.532579 5.316170 5.198978 37 H 9.084506 8.445232 9.244989 5.701564 6.801168 38 H 11.008111 9.197400 10.888862 7.080180 8.937888 39 H 9.483521 7.405393 9.496204 5.052368 8.091737 40 H 7.155492 6.468834 7.561512 2.809131 5.629089 41 H 3.371487 5.128942 4.060077 3.180575 4.515076 42 H 3.388359 7.822338 4.617676 6.935595 6.025902 43 H 2.133850 7.911385 3.967265 6.558013 4.529554 44 H 2.788526 5.163078 2.713091 3.618790 2.592112 45 H 4.095022 4.590952 3.806559 2.511067 3.091582 46 H 4.293516 7.293230 6.157298 2.655521 3.062374 47 H 4.447103 8.529562 6.765448 3.931325 2.517694 48 H 3.119448 7.773444 5.643888 3.749554 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309664 0.000000 38 H 4.711939 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747394 4.295794 4.958643 2.481678 0.000000 41 H 8.267227 8.877209 10.190171 7.484699 5.566197 42 H 11.068918 12.228617 13.944409 11.701706 9.589319 43 H 9.644331 11.083460 13.086458 11.598485 9.273447 44 H 5.964840 7.004225 8.971393 8.267081 6.075271 45 H 4.824972 5.460569 7.270235 6.604320 4.538387 46 H 5.807147 6.867414 8.445312 6.357545 4.010933 47 H 5.388820 6.974148 8.871870 7.525284 5.128664 48 H 6.710662 8.108239 9.922738 8.075974 5.683227 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947204 4.492619 0.000000 45 H 4.550986 7.164388 6.059835 1.779223 0.000000 46 H 3.530347 6.492410 6.135809 4.755699 4.369863 47 H 4.901914 6.921637 6.028567 4.926377 4.844847 48 H 3.519748 5.195823 4.634692 4.446661 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367030 0.0722904 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925524175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000005 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3478 3338. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 -0.000004212 -0.000002152 2 9 -0.000001102 -0.000001846 -0.000000521 3 9 0.000001937 0.000004343 0.000001549 4 8 0.000000773 0.000001316 0.000000401 5 7 -0.000002969 0.000001342 0.000001226 6 7 -0.000002883 0.000001806 0.000001944 7 7 -0.000004318 0.000003115 0.000002752 8 7 0.000000664 -0.000001325 -0.000000905 9 7 0.000001141 0.000001562 0.000000313 10 6 -0.000003641 0.000003291 0.000002825 11 6 -0.000003310 0.000001797 0.000001982 12 6 -0.000001993 -0.000000461 0.000000404 13 6 -0.000000024 0.000000065 0.000000019 14 6 0.000000893 -0.000001565 -0.000000945 15 6 0.000002870 -0.000001164 -0.000001455 16 6 0.000000559 -0.000002269 -0.000001275 17 6 0.000000072 -0.000003886 -0.000001920 18 6 0.000000512 -0.000002254 -0.000001211 19 6 0.000001249 0.000000790 0.000000312 20 6 0.000000597 -0.000001416 -0.000001003 21 6 -0.000000130 -0.000002232 -0.000001091 22 6 0.000000030 -0.000001467 -0.000000726 23 6 0.000000799 0.000000154 -0.000000408 24 6 0.000001569 0.000000914 -0.000000059 25 6 0.000001419 0.000000140 -0.000000301 26 6 0.000000191 0.000000639 0.000000303 27 6 0.000001095 0.000002219 0.000000739 28 6 0.000001165 0.000002807 0.000000957 29 6 0.000000594 0.000001870 0.000000764 30 6 -0.000000195 0.000000248 0.000000219 31 6 -0.000000506 -0.000000223 -0.000000058 32 1 -0.000004010 0.000004163 0.000003331 33 1 -0.000003422 0.000001286 0.000001837 34 1 0.000000679 0.000000833 0.000000242 35 1 0.000000315 -0.000002422 -0.000001329 36 1 -0.000000319 -0.000004855 -0.000002260 37 1 -0.000000917 -0.000003399 -0.000001391 38 1 -0.000000556 -0.000002065 -0.000000827 39 1 0.000002299 0.000002105 0.000000339 40 1 0.000002027 0.000000728 -0.000000278 41 1 0.000001514 0.000003022 0.000001028 42 1 0.000000738 0.000002355 0.000000951 43 1 -0.000000689 -0.000000534 -0.000000027 44 1 -0.000002594 -0.000001241 0.000000168 45 1 -0.000002135 -0.000000879 0.000000254 46 1 0.000003396 -0.000000192 -0.000001175 47 1 0.000003454 -0.000002263 -0.000002190 48 1 0.000003098 -0.000000742 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004855 RMS 0.000001835 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 0.000000049 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= 1.86D-11 DEPred=-1.88D-11 R=-9.93D-01 Trust test=-9.93D-01 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.84435115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 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D103 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01023 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.966241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963140 7.935241 6.652532 2 9 0 -2.032134 10.792548 2.892815 3 9 0 2.331560 9.568334 -0.072446 4 8 0 1.107694 8.410904 4.417662 5 7 0 1.139572 11.153886 5.063901 6 7 0 2.169572 10.877959 5.888362 7 7 0 2.735942 12.511897 4.433102 8 7 0 -0.479086 7.355671 6.488458 9 7 0 3.707030 4.240087 12.055715 10 6 0 3.099799 11.716781 5.474162 11 6 0 1.497515 12.123495 4.200595 12 6 0 -0.086634 10.387393 5.130821 13 6 0 -0.046793 9.169963 4.171862 14 6 0 -1.327748 8.298834 4.358224 15 6 0 -1.293921 7.069415 3.440527 16 6 0 -1.458085 7.853054 5.791286 17 6 0 -2.195109 7.250865 8.028202 18 6 0 -0.874509 7.014119 7.766948 19 6 0 2.935974 4.712582 11.333140 20 6 0 0.108778 6.431309 8.698235 21 6 0 -0.140749 6.387471 10.075647 22 6 0 0.780837 5.822390 10.942786 23 6 0 1.975709 5.298404 10.436268 24 6 0 2.241114 5.346028 9.063875 25 6 0 1.310371 5.910174 8.204069 26 6 0 0.049450 9.668485 2.734892 27 6 0 1.164469 9.370409 1.952919 28 6 0 1.249259 9.868035 0.661432 29 6 0 0.262440 10.663477 0.101314 30 6 0 -0.854616 10.967639 0.872847 31 6 0 -0.938853 10.468351 2.161501 32 1 0 4.072575 11.761437 5.942225 33 1 0 0.829845 12.506558 3.440782 34 1 0 1.008744 8.009125 5.298376 35 1 0 -2.196724 8.914544 4.111013 36 1 0 -2.751902 7.043246 8.929664 37 1 0 -1.053366 6.814351 10.477942 38 1 0 0.587656 5.791427 12.009064 39 1 0 3.170197 4.940036 8.680006 40 1 0 1.505380 5.945489 7.138521 41 1 0 1.961452 8.760603 2.358362 42 1 0 0.373076 11.032137 -0.911277 43 1 0 -1.659550 11.585367 0.492313 44 1 0 -0.930296 11.037342 4.891347 45 1 0 -0.179728 10.045063 6.163222 46 1 0 -0.400997 6.477152 3.649907 47 1 0 -2.177275 6.448368 3.604678 48 1 0 -1.274153 7.375563 2.392162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813153 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668254 4.225624 4.795681 0.000000 5 N 5.451208 3.860556 5.506076 2.818261 0.000000 6 N 5.965592 5.160904 6.105128 3.062174 1.347877 7 N 7.638795 5.297470 5.397041 4.412435 2.188721 8 N 2.556041 5.210827 7.472688 2.814176 4.367592 9 N 9.345573 12.642448 13.318199 9.082518 10.162575 10 C 7.242088 5.818444 5.997572 4.001687 2.080302 11 C 6.591731 3.992509 5.048104 3.739306 1.346685 12 C 4.074671 2.992957 5.795904 2.416925 1.447609 13 C 4.022853 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976943 5.884981 2.438744 3.838876 15 C 3.721951 3.834927 5.632911 2.919270 5.023956 16 C 1.735998 4.167888 7.189364 2.963320 4.262911 17 C 1.717763 6.240375 9.564617 5.028937 5.927964 18 C 2.540230 6.274853 8.846410 4.134955 5.338600 19 C 8.191042 11.527669 12.410924 8.052579 9.166287 20 C 3.985398 7.570126 9.576353 4.820782 6.047616 21 C 4.698850 8.635688 10.918516 6.137238 7.033885 22 C 6.073531 9.870020 11.737639 7.027409 7.944484 23 C 6.757351 10.156382 11.348657 6.831159 7.990502 24 C 6.293081 9.274007 10.065208 5.680265 7.137535 25 C 4.977053 7.951058 9.106353 4.542203 6.114438 26 C 5.237150 2.370959 3.619282 2.352255 2.969691 27 C 6.417416 3.622727 2.345928 2.645530 3.586031 28 C 7.574516 4.074474 1.341556 4.031444 4.587720 29 C 7.795261 3.615827 2.347506 4.941598 5.063312 30 C 6.859014 2.344670 3.606016 4.790957 4.645041 31 C 5.539292 1.354691 4.061545 3.675827 3.635070 32 H 8.040249 6.892396 6.634539 4.726615 3.121391 33 H 6.752705 3.380684 4.819863 4.219701 2.135455 34 H 4.197030 4.772955 5.746887 0.973076 3.156204 35 H 2.829442 2.244548 6.199527 3.356615 4.129591 36 H 2.454711 7.142750 10.642163 6.093040 6.854565 37 H 4.420113 8.620800 11.417217 6.629190 7.276840 38 H 6.774698 10.722896 12.777680 8.047452 8.791807 39 H 7.120374 9.736925 9.936290 5.870981 7.470715 40 H 4.915585 7.350782 8.112066 3.693169 5.618298 41 H 6.585798 4.512557 2.588095 2.256525 3.704488 42 H 8.827928 4.507056 2.584959 5.983988 6.025371 43 H 7.278122 2.555345 4.507364 5.757014 5.377794 44 H 4.105759 2.295234 6.118573 3.357970 2.080315 45 H 3.526777 3.832193 6.739243 2.715679 2.044150 46 H 4.207892 4.675086 5.556814 2.570017 5.122945 47 H 3.481062 4.404511 6.601895 3.911970 5.939083 48 H 4.616998 3.535671 4.887096 3.293596 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447699 6.414636 0.000000 9 N 9.190287 11.290265 7.630517 0.000000 10 C 1.319282 1.359561 5.732059 9.979305 0.000000 11 C 2.202630 1.318566 5.645654 11.346057 2.086793 12 C 2.430019 3.601009 3.344926 10.006769 3.469656 13 C 3.282666 4.356648 2.974080 10.027463 4.252447 14 C 4.607001 5.853980 2.479451 10.053546 5.703583 15 C 5.700236 6.844386 3.167930 10.355485 6.711070 16 C 4.724339 6.413996 1.300721 8.886789 5.983583 17 C 6.065078 8.057200 2.307928 7.753767 7.382654 18 C 5.265432 7.373970 1.381142 6.861434 6.570161 19 C 8.261045 10.415366 6.489954 1.157538 9.133086 20 C 5.649333 7.878255 2.466404 5.387165 6.875833 21 C 6.560139 8.810349 3.730926 4.830874 7.750894 22 C 7.282484 9.536662 4.876412 3.507834 8.368230 23 C 7.200866 9.415436 5.083658 2.596174 8.190338 24 C 6.378971 8.546262 4.250992 3.510430 7.362736 25 C 5.547938 7.735321 2.869659 4.834082 6.661166 26 C 3.987746 4.264522 4.440463 11.389607 4.582984 27 C 4.332511 4.299975 5.227959 11.612550 4.652969 28 C 5.402566 4.840014 6.576731 12.943884 5.477657 29 C 6.096972 5.319704 7.230978 14.001173 6.166648 30 C 5.857401 5.286989 6.687482 13.824801 6.113159 31 C 4.870275 4.779160 5.350021 12.580580 5.370569 32 H 2.098774 2.151100 6.358205 9.699438 1.080449 33 H 3.230766 2.148938 6.126440 12.281279 3.148186 34 H 3.150527 4.899681 2.014183 8.194390 4.260297 35 H 5.106712 6.113582 3.321537 10.946376 6.145231 36 H 6.940854 8.957770 3.350043 7.703746 8.247717 37 H 6.925641 9.130224 4.066794 5.637160 8.143736 38 H 8.114078 10.352538 5.836257 3.484154 9.172002 39 H 6.637277 8.692401 4.894430 3.489059 7.497110 40 H 5.131599 7.207724 2.519782 5.651058 6.214505 41 H 4.121578 4.356213 4.998775 10.840700 4.443313 42 H 7.034647 6.027870 8.306543 15.012997 6.976933 43 H 6.654317 5.975669 7.432198 14.712769 6.891117 44 H 3.260157 3.978141 4.038447 10.910346 4.128315 45 H 2.507683 4.192817 2.725477 9.139262 3.744962 46 H 5.566471 6.846307 2.972417 9.619665 6.560273 47 H 6.612985 7.848081 3.467453 10.531931 7.687565 48 H 6.029049 6.828487 4.172789 11.314931 6.890309 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823533 3.914538 2.549997 1.534530 0.000000 16 C 5.431624 2.956343 2.519629 1.506444 2.483366 17 C 7.213083 4.762173 4.813477 3.913987 4.678870 18 C 6.667165 4.353031 4.272870 3.670873 4.347054 19 C 10.385759 8.933554 8.947014 8.926924 9.259590 20 C 7.386362 5.330594 5.292682 4.938315 5.478890 21 C 8.372700 6.360314 6.527309 6.144200 6.769022 22 C 9.256062 7.441148 7.598462 7.344069 7.883120 23 C 9.257114 7.635367 7.636902 7.540426 7.922585 24 C 8.374873 6.804608 6.617310 6.602953 6.862112 25 C 7.393794 5.607313 5.359740 5.239837 5.551352 26 C 3.205035 2.505159 1.524030 2.531369 3.009607 27 C 3.569657 3.563506 2.535950 3.625591 3.681200 28 C 4.204094 4.693590 3.806597 4.771754 4.692911 29 C 4.523401 5.049160 4.346903 5.122648 5.146833 30 C 4.235850 4.365412 3.842878 4.415227 4.688510 31 C 3.582358 3.090258 2.554043 3.111855 3.648938 32 H 3.129744 4.454817 5.178718 6.607736 7.554657 33 H 1.081590 2.861299 3.526448 4.816830 5.837201 34 H 4.286265 2.623754 1.931512 2.535155 3.104339 35 H 4.894159 2.767990 2.165905 1.093312 2.160812 36 H 8.138216 5.719980 5.871731 4.950028 5.679526 37 H 8.608083 6.503300 6.806523 6.303168 7.046143 38 H 10.094311 8.299867 8.557965 8.275942 8.865292 39 H 8.629314 7.271681 6.968836 7.084548 7.205188 40 H 6.840996 5.127950 4.648391 4.614639 4.772259 41 H 3.862396 3.811513 2.736678 3.877050 3.824742 42 H 5.346649 6.093766 5.429759 6.175062 6.117209 43 H 4.899795 5.042317 4.687668 5.084944 5.405504 44 H 2.747933 1.091580 2.187542 2.818087 4.240465 45 H 3.314352 1.091654 2.179217 2.761392 4.184373 46 H 5.982373 4.193078 2.765706 2.163124 1.091755 47 H 6.787213 4.713365 3.502532 2.171118 1.092226 48 H 5.787524 4.240468 2.809558 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224322 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026198 2.502235 3.721931 1.400517 22 C 5.972798 4.403589 3.774432 2.455334 2.420837 23 C 6.316093 5.196788 4.265289 1.438637 2.790997 24 C 5.538871 4.937722 3.764526 2.456348 2.420410 25 C 4.154594 3.757230 2.486658 3.723963 1.399860 26 C 3.861347 6.237152 5.763761 10.335515 6.785594 27 C 4.890114 7.258670 6.596397 10.621776 7.433174 28 C 6.140462 8.542983 7.946294 11.971176 8.814874 29 C 6.575292 8.973351 8.565769 12.989028 9.583418 30 C 5.852851 8.173765 7.947285 12.763700 9.096325 31 C 4.503857 6.807979 6.584595 11.500527 7.753976 32 H 6.773953 7.998777 7.095088 8.946518 7.191491 33 H 5.693382 7.603755 7.196348 11.290313 8.066561 34 H 2.520429 4.276866 3.260447 7.141413 3.854670 35 H 2.120299 4.255843 4.327323 9.806130 5.703017 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737763 2.724223 4.589513 2.159782 38 H 6.862661 5.071588 4.650640 2.671213 3.405930 39 H 6.184769 5.878035 4.636285 2.673148 3.405366 40 H 3.773058 4.023576 2.683423 4.600162 2.149239 41 H 4.929691 7.190508 6.351825 9.893574 7.003714 42 H 7.640947 10.040313 9.644300 14.015383 10.657401 43 H 6.484587 8.710014 8.627450 13.633691 9.850302 44 H 3.350842 5.077107 4.945555 9.820760 6.065279 45 H 2.564652 3.917583 3.498753 8.054253 4.423657 46 H 2.756092 4.794469 4.178823 8.560441 5.074208 47 H 2.696596 4.495763 4.397927 9.428011 5.583069 48 H 3.437422 5.712150 5.401729 10.235122 6.524621 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042879 9.093783 9.061968 7.971390 6.754755 27 C 8.751012 9.672296 9.444922 8.241390 7.146425 28 C 10.132813 11.058612 10.814652 9.593403 8.518203 29 C 10.859746 11.884543 11.769901 10.607446 9.452337 30 C 10.304323 11.425934 11.472140 10.405720 9.165803 31 C 8.940037 10.082324 10.183064 9.164778 7.896114 32 H 7.982280 8.432878 8.146414 7.365896 6.854414 33 H 9.077814 10.047914 10.109764 9.213254 8.150589 34 H 5.174302 6.057484 5.889054 4.773867 3.597169 35 H 6.796321 8.068482 8.396101 7.547155 6.170823 36 H 2.925993 4.245397 5.259718 5.275298 4.279299 37 H 1.084867 2.136438 3.387496 3.874165 3.402248 38 H 2.150336 1.084079 2.154866 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393386 2.146543 1.083821 41 H 8.343110 9.149824 8.788606 7.530036 6.536141 42 H 11.939407 12.954788 12.814480 11.632930 10.497741 43 H 11.007504 12.181123 12.313539 11.296734 10.024940 44 H 7.008683 8.169676 8.492728 7.736853 6.502505 45 H 5.355984 6.449642 6.740593 6.029527 4.845901 46 H 6.431632 7.416975 7.286485 6.129539 4.898023 47 H 6.784142 7.936630 8.077147 7.109159 5.797217 48 H 7.829231 8.930201 8.920977 7.809474 6.527281 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554545 5.485313 6.280355 7.059666 7.113784 33 H 3.026872 3.487283 3.855191 3.856285 3.435108 34 H 3.200808 3.615167 5.001465 5.883197 5.640056 35 H 2.739970 4.020299 4.968256 5.018361 4.062287 36 H 7.287980 8.332384 9.610015 10.006602 9.160396 37 H 8.325690 9.172145 10.535225 11.145471 10.466478 38 H 10.066355 10.689615 12.075811 12.870009 12.364815 39 H 8.212287 8.300894 9.605868 10.714792 10.652832 40 H 5.947468 6.223886 7.576586 8.563094 8.369602 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975056 4.899992 4.950435 4.019817 45 H 3.456556 4.470869 5.687094 6.109392 5.412457 46 H 3.350337 3.701538 4.811696 5.527927 5.299274 47 H 4.010485 4.736442 5.665506 5.999409 5.443909 48 H 2.669622 3.181073 3.946575 4.291792 3.922670 31 32 33 34 35 31 C 0.000000 32 H 6.409396 0.000000 33 H 2.986493 4.162658 0.000000 34 H 4.436318 4.886865 4.869247 0.000000 35 H 2.792339 7.124763 4.744671 3.536190 0.000000 36 H 7.799136 8.818140 8.532556 5.316166 5.198978 37 H 9.084494 8.445216 9.244963 5.701551 6.801166 38 H 11.008104 9.197402 10.888852 7.080171 8.937888 39 H 9.483537 7.405487 9.496261 5.052386 8.091739 40 H 7.155508 6.468915 7.561564 2.809158 5.629091 41 H 3.371488 5.128930 4.060092 3.180575 4.515076 42 H 3.388359 7.822318 4.617680 6.935595 6.025901 43 H 2.133850 7.911371 3.967259 6.558013 4.529552 44 H 2.788527 5.163079 2.713086 3.618791 2.592110 45 H 4.095024 4.590954 3.806557 2.511069 3.091587 46 H 4.293520 7.293232 6.157308 2.655515 3.062374 47 H 4.447102 8.529564 6.765449 3.931322 2.517693 48 H 3.119450 7.773438 5.643893 3.749547 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309671 0.000000 38 H 4.711942 2.466508 0.000000 39 H 6.289442 4.958238 4.298490 0.000000 40 H 4.747390 4.295793 4.958644 2.481678 0.000000 41 H 8.267226 8.877196 10.190160 7.484716 5.566218 42 H 11.068914 12.228605 13.944400 11.701721 9.589335 43 H 9.644324 11.083449 13.086452 11.598499 9.273461 44 H 5.964818 7.004202 8.971382 8.267110 6.075300 45 H 4.824954 5.460545 7.270224 6.604354 4.538425 46 H 5.807155 6.867412 8.445304 6.357518 4.010905 47 H 5.388836 6.974158 8.871872 7.525255 5.128633 48 H 6.710671 8.108240 9.922733 8.075953 5.683207 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947206 4.492621 0.000000 45 H 4.550983 7.164387 6.059836 1.779224 0.000000 46 H 3.530354 6.492417 6.135814 4.755697 4.369862 47 H 4.901917 6.921638 6.028567 4.926374 4.844849 48 H 3.519747 5.195826 4.634696 4.446660 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367032 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924470626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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 3.77D-15 for 2726. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2726. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 372. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000183 -0.000004401 -0.000002021 2 9 -0.000001187 -0.000001788 -0.000000508 3 9 0.000001881 0.000004309 0.000001537 4 8 0.000000696 0.000001350 0.000000440 5 7 -0.000002691 0.000000831 0.000001694 6 7 -0.000003104 0.000002297 0.000001879 7 7 -0.000003895 0.000003391 0.000002838 8 7 0.000000938 -0.000001271 -0.000000721 9 7 0.000001252 0.000001505 0.000000426 10 6 -0.000003853 0.000002841 0.000002733 11 6 -0.000003382 0.000001799 0.000001881 12 6 -0.000002001 -0.000000259 0.000000429 13 6 0.000000120 -0.000000032 -0.000000113 14 6 0.000000862 -0.000001517 -0.000001161 15 6 0.000002890 -0.000001182 -0.000001512 16 6 0.000000654 -0.000002106 -0.000001291 17 6 0.000000167 -0.000003934 -0.000001979 18 6 0.000000280 -0.000002253 -0.000001164 19 6 0.000001088 0.000000887 0.000000135 20 6 0.000000585 -0.000001449 -0.000000832 21 6 -0.000000142 -0.000002273 -0.000001183 22 6 -0.000000254 -0.000001412 -0.000000716 23 6 0.000000927 0.000000089 -0.000000210 24 6 0.000001753 0.000000955 -0.000000171 25 6 0.000001275 0.000000288 -0.000000374 26 6 0.000000249 0.000000585 0.000000236 27 6 0.000000886 0.000002265 0.000000837 28 6 0.000001334 0.000002766 0.000001010 29 6 0.000000579 0.000001840 0.000000742 30 6 -0.000000273 0.000000348 0.000000184 31 6 -0.000000293 -0.000000351 0.000000062 32 1 -0.000004045 0.000004192 0.000003292 33 1 -0.000003552 0.000001346 0.000001654 34 1 0.000000677 0.000000826 0.000000225 35 1 0.000000293 -0.000002425 -0.000001288 36 1 -0.000000235 -0.000004837 -0.000002439 37 1 -0.000000851 -0.000003541 -0.000001436 38 1 -0.000000580 -0.000002152 -0.000000846 39 1 0.000002386 0.000002166 0.000000329 40 1 0.000002084 0.000000777 -0.000000234 41 1 0.000001485 0.000003007 0.000000998 42 1 0.000000734 0.000002368 0.000000897 43 1 -0.000000716 -0.000000481 -0.000000052 44 1 -0.000002623 -0.000001253 0.000000224 45 1 -0.000002138 -0.000000911 0.000000201 46 1 0.000003401 -0.000000198 -0.000001156 47 1 0.000003446 -0.000002265 -0.000002175 48 1 0.000003074 -0.000000736 -0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004837 RMS 0.000001841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000641 RMS 0.000000118 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= -4.55D-13 DEPred=-9.97D-12 R= 4.56D-02 Trust test= 4.56D-02 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.54469367D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73559 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89790 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00001 -0.00001 2.13287 A41 2.16267 0.00000 0.00000 0.00001 0.00001 2.16267 A42 1.92614 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 -0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09052 A50 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 -0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 -0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12154 -0.00000 0.00000 -0.00002 -0.00002 3.12152 D3 0.00741 0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18405 0.00000 0.00000 -0.00002 -0.00002 1.18402 D6 -0.93944 -0.00000 0.00000 -0.00002 -0.00002 -0.93946 D7 -3.03586 0.00000 0.00000 -0.00002 -0.00002 -3.03589 D8 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -3.07450 0.00000 0.00000 -0.00000 -0.00000 -3.07451 D13 0.07309 0.00000 0.00000 -0.00000 -0.00000 0.07309 D14 -1.58500 0.00000 0.00000 -0.00001 -0.00001 -1.58500 D15 2.56040 -0.00000 0.00000 -0.00001 -0.00001 2.56039 D16 0.50612 -0.00000 0.00000 -0.00001 -0.00001 0.50610 D17 1.47265 -0.00000 0.00000 -0.00000 -0.00000 1.47265 D18 -0.66514 -0.00000 0.00000 -0.00001 -0.00001 -0.66515 D19 -2.71943 -0.00000 0.00000 -0.00001 -0.00001 -2.71943 D20 -0.00356 0.00000 0.00000 0.00001 0.00001 -0.00355 D21 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D22 -0.00191 -0.00000 0.00000 -0.00001 -0.00001 -0.00192 D23 -3.13675 -0.00000 0.00000 -0.00000 -0.00000 -3.13675 D24 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D25 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D26 -0.00597 0.00000 0.00000 -0.00000 -0.00000 -0.00597 D27 -3.12798 0.00000 0.00000 0.00002 0.00002 -3.12796 D28 0.01204 0.00000 0.00000 0.00000 0.00000 0.01204 D29 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-0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000448 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.166058D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963183 7.935127 6.652492 2 9 0 -2.032117 10.792598 2.892845 3 9 0 2.331510 9.568294 -0.072477 4 8 0 1.107675 8.410873 4.417640 5 7 0 1.139618 11.153840 5.063913 6 7 0 2.169608 10.877883 5.888377 7 7 0 2.736024 12.511815 4.433129 8 7 0 -0.479092 7.355699 6.488460 9 7 0 3.707072 4.240229 12.055749 10 6 0 3.099859 11.716680 5.474183 11 6 0 1.497589 12.123444 4.200614 12 6 0 -0.086609 10.387378 5.130828 13 6 0 -0.046800 9.169956 4.171857 14 6 0 -1.327771 8.298851 4.358223 15 6 0 -1.293982 7.069446 3.440504 16 6 0 -1.458102 7.853046 5.791278 17 6 0 -2.195143 7.250761 8.028162 18 6 0 -0.874524 7.014094 7.766933 19 6 0 2.936006 4.712697 11.333166 20 6 0 0.108774 6.431319 8.698230 21 6 0 -0.140797 6.387408 10.075631 22 6 0 0.780801 5.822361 10.942780 23 6 0 1.975729 5.298483 10.436283 24 6 0 2.241179 5.346181 9.063901 25 6 0 1.310423 5.910291 8.204085 26 6 0 0.049439 9.668488 2.734891 27 6 0 1.164440 9.370388 1.952902 28 6 0 1.249227 9.868020 0.661416 29 6 0 0.262421 10.663490 0.101317 30 6 0 -0.854618 10.967676 0.872865 31 6 0 -0.938851 10.468382 2.161516 32 1 0 4.072634 11.761308 5.942249 33 1 0 0.829930 12.506529 3.440802 34 1 0 1.008731 8.009106 5.298361 35 1 0 -2.196737 8.914583 4.111034 36 1 0 -2.751945 7.043092 8.929607 37 1 0 -1.053460 6.814202 10.477913 38 1 0 0.587584 5.791340 12.009050 39 1 0 3.170305 4.940273 8.680047 40 1 0 1.505467 5.945661 7.138545 41 1 0 1.961412 8.760559 2.358331 42 1 0 0.373054 11.032152 -0.911275 43 1 0 -1.659540 11.585426 0.492344 44 1 0 -0.930255 11.037351 4.891366 45 1 0 -0.179706 10.045038 6.163225 46 1 0 -0.401063 6.477166 3.649857 47 1 0 -2.177342 6.448410 3.604663 48 1 0 -1.274233 7.375611 2.392144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813208 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668273 4.225625 4.795680 0.000000 5 N 5.451299 3.860561 5.506094 2.818254 0.000000 6 N 5.965670 5.160908 6.105163 3.062174 1.347877 7 N 7.638888 5.297485 5.397076 4.412424 2.188721 8 N 2.556042 5.210816 7.472680 2.814163 4.367542 9 N 9.345574 12.642414 13.318195 9.082502 10.162460 10 C 7.242170 5.818454 5.997613 4.001680 2.080302 11 C 6.591827 3.992522 5.048121 3.739294 1.346686 12 C 4.074760 2.992954 5.795911 2.416924 1.447609 13 C 4.022889 2.865366 4.881537 1.403364 2.477730 14 C 2.840869 2.976947 5.884974 2.438744 3.838876 15 C 3.721894 3.834924 5.632892 2.919277 5.023957 16 C 1.736000 4.167898 7.189357 2.963319 4.262915 17 C 1.717763 6.240406 9.564617 5.028950 5.928020 18 C 2.540231 6.274858 8.846408 4.134956 5.338593 19 C 8.191043 11.527639 12.410919 8.052564 9.166180 20 C 3.985398 7.570117 9.576349 4.820777 6.047569 21 C 4.698848 8.635694 10.918536 6.137260 7.033893 22 C 6.073530 9.870016 11.737657 7.027424 7.944463 23 C 6.757353 10.156357 11.348652 6.831146 7.990409 24 C 6.293084 9.273966 10.065178 5.680221 7.137383 25 C 4.977058 7.951023 9.106321 4.542156 6.114299 26 C 5.237177 2.370959 3.619282 2.352255 2.969698 27 C 6.417429 3.622727 2.345928 2.645529 3.586043 28 C 7.574527 4.074474 1.341555 4.031443 4.587736 29 C 7.795280 3.615827 2.347507 4.941597 5.063327 30 C 6.859045 2.344670 3.606016 4.790957 4.645053 31 C 5.539328 1.354691 4.061545 3.675827 3.635078 32 H 8.040325 6.892405 6.634588 4.726610 3.121390 33 H 6.752805 3.380699 4.819865 4.219686 2.135454 34 H 4.197051 4.772954 5.746887 0.973076 3.156176 35 H 2.829449 2.244555 6.199526 3.356616 4.129590 36 H 2.454709 7.142789 10.642164 6.093056 6.854640 37 H 4.420108 8.620827 11.417257 6.629236 7.276911 38 H 6.774694 10.722901 12.777713 8.047481 8.791818 39 H 7.120379 9.736868 9.936238 5.870913 7.470510 40 H 4.915593 7.350733 8.112007 3.693079 5.618101 41 H 6.585802 4.512556 2.588095 2.256524 3.704499 42 H 8.827944 4.507056 2.584959 5.983987 6.025388 43 H 7.278158 2.555346 4.507364 5.757015 5.377806 44 H 4.105869 2.295232 6.118576 3.357970 2.080316 45 H 3.526875 3.832187 6.739249 2.715679 2.044149 46 H 4.207841 4.675079 5.556780 2.570021 5.122942 47 H 3.480967 4.404515 6.601878 3.911973 5.939083 48 H 4.616944 3.535660 4.887084 3.293612 5.219199 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447638 6.414584 0.000000 9 N 9.190142 11.290102 7.630520 0.000000 10 C 1.319282 1.359562 5.731998 9.979130 0.000000 11 C 2.202630 1.318566 5.645609 11.345926 2.086793 12 C 2.430018 3.601010 3.344889 10.006696 3.469656 13 C 3.282669 4.356650 2.974063 10.027438 4.252449 14 C 4.606998 5.853982 2.479455 10.053554 5.703580 15 C 5.700240 6.844388 3.167967 10.355551 6.711071 16 C 4.724335 6.413999 1.300721 8.886791 5.983579 17 C 6.065125 8.057255 2.307927 7.753767 7.382702 18 C 5.265413 7.373957 1.381142 6.861435 6.570140 19 C 8.260908 10.415217 6.489956 1.157538 9.132924 20 C 5.649269 7.878195 2.466404 5.387166 6.875763 21 C 6.560140 8.810352 3.730929 4.830873 7.750892 22 C 7.282450 9.536627 4.876415 3.507834 8.368189 23 C 7.200746 9.415310 5.083660 2.596174 8.190199 24 C 6.378777 8.546066 4.250992 3.510431 7.362518 25 C 5.547762 7.735151 2.869658 4.834082 6.660976 26 C 3.987760 4.264536 4.440452 11.389586 4.582998 27 C 4.332536 4.299996 5.227949 11.612537 4.652994 28 C 5.402596 4.840045 6.576722 12.943873 5.477691 29 C 6.096999 5.319738 7.230969 14.001155 6.166681 30 C 5.857420 5.287017 6.687474 13.824777 6.113184 31 C 4.870287 4.779179 5.350010 12.580554 5.370586 32 H 2.098774 2.151100 6.358141 9.699234 1.080449 33 H 3.230766 2.148938 6.126402 12.281163 3.148186 34 H 3.150497 4.899648 2.014173 8.194374 4.260262 35 H 5.106708 6.113588 3.321532 10.946371 6.145231 36 H 6.940920 8.957848 3.350042 7.703746 8.247787 37 H 6.925713 9.130301 4.066799 5.637159 8.143811 38 H 8.114084 10.352544 5.836260 3.484154 9.172005 39 H 6.637019 8.692132 4.894429 3.489061 7.496814 40 H 5.131356 7.207491 2.519781 5.651058 6.214245 41 H 4.121605 4.356229 4.998765 10.840693 4.443337 42 H 7.034676 6.027908 8.306535 15.012981 6.976970 43 H 6.654334 5.975698 7.432190 14.712742 6.891141 44 H 3.260155 3.978143 4.038418 10.910273 4.128315 45 H 2.507678 4.192816 2.725427 9.139184 3.744959 46 H 5.566474 6.846300 2.972470 9.619755 6.560270 47 H 6.612984 7.848083 3.467493 10.532010 7.687564 48 H 6.029062 6.828497 4.172822 11.315002 6.890321 11 12 13 14 15 11 C 0.000000 12 C 2.527629 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823533 3.914540 2.549997 1.534531 0.000000 16 C 5.431631 2.956353 2.519633 1.506445 2.483365 17 C 7.213143 4.762229 4.813499 3.913985 4.678843 18 C 6.667159 4.353033 4.272872 3.670876 4.347067 19 C 10.385640 8.933487 8.946990 8.926932 9.259652 20 C 7.386315 5.330566 5.292673 4.938319 5.478924 21 C 8.372709 6.360328 6.527324 6.144207 6.769041 22 C 9.256038 7.441140 7.598468 7.344077 7.883152 23 C 9.257013 7.635309 7.636882 7.540433 7.922641 24 C 8.374711 6.804507 6.617265 6.602959 6.862186 25 C 7.393651 5.607219 5.359695 5.239841 5.551420 26 C 3.205042 2.505160 1.524030 2.531367 3.009600 27 C 3.569666 3.563510 2.535949 3.625586 3.681187 28 C 4.204110 4.693595 3.806596 4.771749 4.692895 29 C 4.523422 5.049163 4.346903 5.122644 5.146817 30 C 4.235869 4.365414 3.842879 4.415227 4.688499 31 C 3.582372 3.090258 2.554043 3.111855 3.648931 32 H 3.129744 4.454817 5.178720 6.607732 7.554660 33 H 1.081590 2.861299 3.526445 4.816834 5.837198 34 H 4.286235 2.623740 1.931510 2.535163 3.104365 35 H 4.894166 2.767987 2.165905 1.093312 2.160812 36 H 8.138297 5.720051 5.871758 4.950025 5.679489 37 H 8.608158 6.503361 6.806561 6.303176 7.046142 38 H 10.094321 8.299882 8.557984 8.275950 8.865315 39 H 8.629093 7.271546 6.968770 7.084553 7.205279 40 H 6.840797 5.127814 4.648317 4.614643 4.772349 41 H 3.862401 3.811518 2.736677 3.877043 3.824730 42 H 5.346672 6.093770 5.429759 6.175058 6.117192 43 H 4.899816 5.042318 4.687669 5.084945 5.405494 44 H 2.747937 1.091580 2.187544 2.818093 4.240468 45 H 3.314353 1.091653 2.179215 2.761386 4.184372 46 H 5.982364 4.193080 2.765702 2.163124 1.091755 47 H 6.787216 4.713366 3.502533 2.171119 1.092226 48 H 5.787528 4.240470 2.809563 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738378 6.610107 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026193 2.502235 3.721930 1.400517 22 C 5.972800 4.403586 3.774432 2.455334 2.420838 23 C 6.316095 5.196789 4.265290 1.438636 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420411 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237169 5.763762 10.335495 6.785587 27 C 4.890111 7.258678 6.596396 10.621764 7.433169 28 C 6.140459 8.542990 7.946293 11.971166 8.814869 29 C 6.575292 8.973362 8.565769 12.989012 9.583413 30 C 5.852854 8.173784 7.947288 12.763678 9.096318 31 C 4.503862 6.808002 6.584598 11.500503 7.753968 32 H 6.773946 7.998819 7.095061 8.946330 7.191412 33 H 5.693393 7.603817 7.196347 11.290207 8.066523 34 H 2.520433 4.276881 3.260451 7.141398 3.854665 35 H 2.120298 4.255843 4.327320 9.806125 5.703012 36 H 3.489865 1.079702 2.208475 6.600047 2.934539 37 H 4.817414 2.737755 2.724222 4.589512 2.159782 38 H 6.862663 5.071583 4.650639 2.671212 3.405930 39 H 6.184770 5.878039 4.636286 2.673149 3.405366 40 H 3.773061 4.023584 2.683427 4.600161 2.149240 41 H 4.929684 7.190510 6.351822 9.893567 7.003709 42 H 7.640946 10.040323 9.644300 14.015369 10.657396 43 H 6.484593 8.710037 8.627454 13.633667 9.850295 44 H 3.350860 5.077175 4.945563 9.820693 6.065256 45 H 2.564657 3.917647 3.498752 8.054180 4.423622 46 H 2.756096 4.794448 4.178848 8.560527 5.074260 47 H 2.696590 4.495712 4.397934 9.428084 5.583103 48 H 3.437421 5.712124 5.401742 10.235188 6.524654 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042894 9.093791 9.061952 7.971351 6.754717 27 C 8.751031 9.672310 9.444911 8.241354 7.146388 28 C 10.132831 11.058627 10.814642 9.593370 8.518169 29 C 10.859761 11.884552 11.769888 10.607412 9.452305 30 C 10.304334 11.425938 11.472122 10.405683 9.165770 31 C 8.940048 10.082327 10.183045 9.164740 7.896079 32 H 7.982272 8.432827 8.146254 7.365650 6.854204 33 H 9.077825 10.047895 10.109675 9.213113 8.150465 34 H 5.174324 6.057497 5.889041 4.773823 3.597120 35 H 6.796317 8.068477 8.396096 7.547151 6.170819 36 H 2.925985 4.245391 5.259719 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146542 1.083821 41 H 8.343132 9.149842 8.788599 7.530001 6.536103 42 H 11.939422 12.954798 12.814468 11.632897 10.497709 43 H 11.007514 12.181125 12.313519 11.296698 10.024908 44 H 7.008697 8.169667 8.492671 7.736761 6.502422 45 H 5.355996 6.449630 6.740527 6.029416 4.845794 46 H 6.431670 7.417028 7.286564 6.129637 4.898115 47 H 6.784148 7.936656 8.077213 7.109256 5.797306 48 H 7.829252 8.930236 8.921036 7.809548 6.527347 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554561 5.485343 6.280395 7.059704 7.113812 33 H 3.026872 3.487280 3.855194 3.856296 3.435123 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739973 4.020299 4.968257 5.018363 4.062292 36 H 7.288001 8.332394 9.610024 10.006617 9.160420 37 H 8.325726 9.172185 10.535263 11.145506 10.466510 38 H 10.066375 10.689643 12.075839 12.870031 12.364830 39 H 8.212229 8.300837 9.605814 10.714738 10.652778 40 H 5.947405 6.223821 7.576527 8.563040 8.369551 41 H 2.149832 1.082326 2.147836 3.406146 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409440 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899995 4.950436 4.019816 45 H 3.456555 4.470873 5.687098 6.109394 5.412456 46 H 3.350321 3.701512 4.811666 5.527899 5.299253 47 H 4.010482 4.736432 5.665494 5.999399 5.443904 48 H 2.669619 3.181068 3.946565 4.291776 3.922655 31 32 33 34 35 31 C 0.000000 32 H 6.409414 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886831 4.869220 0.000000 35 H 2.792345 7.124761 4.744682 3.536193 0.000000 36 H 7.799164 8.818206 8.532640 5.316184 5.198978 37 H 9.084526 8.445291 9.245035 5.701594 6.801164 38 H 11.008117 9.197400 10.888864 7.080197 8.937883 39 H 9.483480 7.405151 9.496066 5.052320 8.091734 40 H 7.155453 6.468634 7.561391 2.809062 5.629089 41 H 3.371487 5.128960 4.060085 3.180575 4.515075 42 H 3.388359 7.822363 4.617694 6.935595 6.025903 43 H 2.133850 7.911399 3.967278 6.558013 4.529559 44 H 2.788526 5.163078 2.713092 3.618781 2.592112 45 H 4.095021 4.590950 3.806559 2.511054 3.091574 46 H 4.293505 7.293230 6.157294 2.655547 3.062374 47 H 4.447101 8.529561 6.765453 3.931342 2.517697 48 H 3.119439 7.773453 5.643891 3.749578 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309652 0.000000 38 H 4.711933 2.466506 0.000000 39 H 6.289449 4.958237 4.298491 0.000000 40 H 4.747401 4.295794 4.958643 2.481676 0.000000 41 H 8.267230 8.877238 10.190193 7.484657 5.566146 42 H 11.068928 12.228640 13.944423 11.701669 9.589283 43 H 9.644353 11.083478 13.086463 11.598446 9.273414 44 H 5.964902 7.004261 8.971393 8.266986 6.075185 45 H 4.825034 5.460611 7.270237 6.604210 4.538276 46 H 5.807123 6.867428 8.445347 6.357635 4.011023 47 H 5.388770 6.974129 8.871881 7.525379 5.128759 48 H 6.710635 8.108241 9.922759 8.076045 5.683292 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947207 4.492620 0.000000 45 H 4.550988 7.164390 6.059835 1.779223 0.000000 46 H 3.530328 6.492386 6.135795 4.755700 4.369867 47 H 4.901904 6.921626 6.028564 4.926380 4.844845 48 H 3.519747 5.195808 4.634679 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367020 0.0722909 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926818408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000039 -0.000036 0.000036 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2429 2172. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1825. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3269 2985. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000370 -0.000004159 -0.000002065 2 9 -0.000001116 -0.000001839 -0.000000464 3 9 0.000002057 0.000004348 0.000001453 4 8 0.000000827 0.000001047 0.000000391 5 7 -0.000003326 0.000001437 0.000001395 6 7 -0.000002555 0.000001572 0.000001481 7 7 -0.000003717 0.000002521 0.000002722 8 7 0.000000621 -0.000001322 -0.000001014 9 7 0.000001032 0.000001639 0.000000214 10 6 -0.000003812 0.000003965 0.000003150 11 6 -0.000003836 0.000001639 0.000002236 12 6 -0.000001708 -0.000000670 0.000000370 13 6 -0.000000306 0.000000394 0.000000097 14 6 0.000001261 -0.000001563 -0.000000980 15 6 0.000002799 -0.000001068 -0.000001314 16 6 0.000000339 -0.000002485 -0.000001253 17 6 -0.000000243 -0.000003955 -0.000001776 18 6 0.000000501 -0.000002165 -0.000001352 19 6 0.000001290 0.000000740 0.000000303 20 6 0.000000611 -0.000001447 -0.000000755 21 6 -0.000000128 -0.000002275 -0.000001132 22 6 0.000000161 -0.000001519 -0.000000869 23 6 0.000000788 0.000000154 -0.000000225 24 6 0.000001480 0.000000949 0.000000023 25 6 0.000001515 0.000000102 -0.000000377 26 6 0.000000238 0.000000712 0.000000210 27 6 0.000001235 0.000002138 0.000000690 28 6 0.000000838 0.000002838 0.000001140 29 6 0.000000765 0.000001896 0.000000605 30 6 -0.000000131 0.000000180 0.000000281 31 6 -0.000000510 -0.000000239 -0.000000071 32 1 -0.000004042 0.000004175 0.000003313 33 1 -0.000003476 0.000001399 0.000001641 34 1 0.000000665 0.000000912 0.000000199 35 1 0.000000302 -0.000002378 -0.000001396 36 1 -0.000000278 -0.000004876 -0.000002239 37 1 -0.000000933 -0.000003379 -0.000001399 38 1 -0.000000546 -0.000002078 -0.000000839 39 1 0.000002305 0.000002124 0.000000358 40 1 0.000002017 0.000000768 -0.000000321 41 1 0.000001484 0.000003086 0.000001011 42 1 0.000000722 0.000002347 0.000000983 43 1 -0.000000734 -0.000000526 -0.000000011 44 1 -0.000002664 -0.000001181 0.000000018 45 1 -0.000002192 -0.000000753 0.000000384 46 1 0.000003414 -0.000000161 -0.000001195 47 1 0.000003468 -0.000002260 -0.000002206 48 1 0.000003145 -0.000000783 -0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004876 RMS 0.000001843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000090 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -1.68D-11 DEPred=-1.17D-10 R= 1.44D-01 Trust test= 1.44D-01 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.01140502D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71817 0.28183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73559 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 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0.00000 1.85667 A18 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 -0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A23 1.86515 0.00000 -0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 -0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 -0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 -0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 -0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 0.00000 1.91555 A34 1.92607 0.00000 -0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 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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 0.000021 0.000004 NO Predicted change in Energy=-1.820505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963170 7.935163 6.652506 2 9 0 -2.032121 10.792584 2.892837 3 9 0 2.331523 9.568302 -0.072468 4 8 0 1.107681 8.410884 4.417649 5 7 0 1.139605 11.153856 5.063909 6 7 0 2.169596 10.877910 5.888374 7 7 0 2.736004 12.511836 4.433116 8 7 0 -0.479091 7.355692 6.488460 9 7 0 3.707061 4.240186 12.055738 10 6 0 3.099842 11.716712 5.474177 11 6 0 1.497571 12.123456 4.200603 12 6 0 -0.086616 10.387386 5.130826 13 6 0 -0.046798 9.169961 4.171860 14 6 0 -1.327764 8.298848 4.358225 15 6 0 -1.293965 7.069439 3.440513 16 6 0 -1.458097 7.853050 5.791282 17 6 0 -2.195134 7.250791 8.028175 18 6 0 -0.874520 7.014101 7.766938 19 6 0 2.935997 4.712661 11.333157 20 6 0 0.108775 6.431315 8.698232 21 6 0 -0.140787 6.387418 10.075636 22 6 0 0.780808 5.822361 10.942781 23 6 0 1.975723 5.298458 10.436278 24 6 0 2.241162 5.346142 9.063894 25 6 0 1.310410 5.910262 8.204081 26 6 0 0.049442 9.668487 2.734892 27 6 0 1.164448 9.370393 1.952908 28 6 0 1.249236 9.868022 0.661421 29 6 0 0.262426 10.663483 0.101315 30 6 0 -0.854618 10.967663 0.872859 31 6 0 -0.938852 10.468372 2.161512 32 1 0 4.072616 11.761350 5.942244 33 1 0 0.829911 12.506532 3.440787 34 1 0 1.008735 8.009115 5.298369 35 1 0 -2.196733 8.914575 4.111030 36 1 0 -2.751934 7.043136 8.929624 37 1 0 -1.053438 6.814232 10.477921 38 1 0 0.587600 5.791352 12.009053 39 1 0 3.170279 4.940215 8.680036 40 1 0 1.505446 5.945622 7.138540 41 1 0 1.961424 8.760571 2.358341 42 1 0 0.373059 11.032143 -0.911277 43 1 0 -1.659544 11.585406 0.492334 44 1 0 -0.930266 11.037352 4.891358 45 1 0 -0.179714 10.045051 6.163224 46 1 0 -0.401045 6.477164 3.649872 47 1 0 -2.177324 6.448401 3.604669 48 1 0 -1.274210 7.375600 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813192 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668268 4.225624 4.795681 0.000000 5 N 5.451274 3.860559 5.506090 2.818256 0.000000 6 N 5.965647 5.160906 6.105157 3.062175 1.347877 7 N 7.638862 5.297481 5.397062 4.412423 2.188721 8 N 2.556041 5.210819 7.472682 2.814167 4.367560 9 N 9.345574 12.642424 13.318195 9.082506 10.162497 10 C 7.242147 5.818451 5.997604 4.001682 2.080302 11 C 6.591801 3.992518 5.048111 3.739293 1.346685 12 C 4.074736 2.992953 5.795909 2.416924 1.447609 13 C 4.022879 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884976 2.438744 3.838876 15 C 3.721911 3.834922 5.632896 2.919276 5.023956 16 C 1.735999 4.167895 7.189359 2.963320 4.262915 17 C 1.717763 6.240398 9.564618 5.028947 5.928008 18 C 2.540231 6.274857 8.846409 4.134956 5.338599 19 C 8.191043 11.527648 12.410920 8.052568 9.166215 20 C 3.985398 7.570120 9.576350 4.820778 6.047587 21 C 4.698849 8.635695 10.918532 6.137255 7.033899 22 C 6.073530 9.870020 11.737654 7.027421 7.944477 23 C 6.757352 10.156365 11.348653 6.831149 7.990440 24 C 6.293083 9.273976 10.065184 5.680231 7.137427 25 C 4.977056 7.951031 9.106327 4.542167 6.114338 26 C 5.237170 2.370959 3.619282 2.352255 2.969696 27 C 6.417425 3.622727 2.345928 2.645530 3.586041 28 C 7.574524 4.074474 1.341556 4.031444 4.587733 29 C 7.795274 3.615827 2.347506 4.941598 5.063324 30 C 6.859035 2.344670 3.606016 4.790957 4.645050 31 C 5.539318 1.354691 4.061545 3.675827 3.635076 32 H 8.040303 6.892402 6.634579 4.726611 3.121391 33 H 6.752779 3.380694 4.819854 4.219685 2.135455 34 H 4.197045 4.772953 5.746888 0.973076 3.156183 35 H 2.829447 2.244551 6.199526 3.356616 4.129589 36 H 2.454710 7.142779 10.642164 6.093052 6.854622 37 H 4.420109 8.620824 11.417250 6.629226 7.276903 38 H 6.774695 10.722903 12.777706 8.047475 8.791825 39 H 7.120378 9.736881 9.936248 5.870928 7.470566 40 H 4.915591 7.350742 8.112019 3.693099 5.618153 41 H 6.585801 4.512556 2.588095 2.256525 3.704497 42 H 8.827939 4.507057 2.584959 5.983988 6.025384 43 H 7.278147 2.555346 4.507364 5.757014 5.377803 44 H 4.105840 2.295230 6.118574 3.357970 2.080316 45 H 3.526847 3.832186 6.739248 2.715680 2.044149 46 H 4.207856 4.675078 5.556787 2.570021 5.122943 47 H 3.480995 4.404511 6.601880 3.911973 5.939083 48 H 4.616960 3.535660 4.887086 3.293609 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447659 6.414600 0.000000 9 N 9.190188 11.290151 7.630519 0.000000 10 C 1.319282 1.359562 5.732018 9.979184 0.000000 11 C 2.202630 1.318566 5.645623 11.345966 2.086793 12 C 2.430018 3.601010 3.344903 10.006721 3.469656 13 C 3.282669 4.356646 2.974069 10.027446 4.252448 14 C 4.606999 5.853980 2.479454 10.053552 5.703581 15 C 5.700240 6.844384 3.167956 10.355532 6.711071 16 C 4.724337 6.413999 1.300721 8.886790 5.983582 17 C 6.065115 8.057243 2.307928 7.753768 7.382692 18 C 5.265422 7.373964 1.381142 6.861435 6.570149 19 C 8.260952 10.415262 6.489955 1.157538 9.132975 20 C 5.649292 7.878216 2.466404 5.387166 6.875787 21 C 6.560148 8.810360 3.730929 4.830874 7.750901 22 C 7.282468 9.536646 4.876415 3.507834 8.368209 23 C 7.200785 9.415349 5.083659 2.596174 8.190243 24 C 6.378833 8.546119 4.250991 3.510431 7.362579 25 C 5.547813 7.735197 2.869657 4.834082 6.661029 26 C 3.987757 4.264529 4.440456 11.389592 4.582995 27 C 4.332532 4.299986 5.227952 11.612540 4.652988 28 C 5.402591 4.840033 6.576725 12.943875 5.477684 29 C 6.096994 5.319727 7.230972 14.001160 6.166674 30 C 5.857416 5.287009 6.687476 13.824783 6.113178 31 C 4.870285 4.779173 5.350014 12.580561 5.370582 32 H 2.098774 2.151100 6.358161 9.699296 1.080449 33 H 3.230766 2.148938 6.126415 12.281199 3.148186 34 H 3.150506 4.899654 2.014176 8.194378 4.260271 35 H 5.106708 6.113585 3.321534 10.946372 6.145230 36 H 6.940904 8.957830 3.350043 7.703747 8.247770 37 H 6.925704 9.130292 4.066799 5.637160 8.143802 38 H 8.114093 10.352554 5.836260 3.484154 9.172015 39 H 6.637090 8.692201 4.894428 3.489060 7.496893 40 H 5.131421 7.207548 2.519779 5.651058 6.214313 41 H 4.121601 4.356219 4.998769 10.840694 4.443332 42 H 7.034671 6.027896 8.306537 15.012985 6.976962 43 H 6.654331 5.975690 7.432192 14.712750 6.891136 44 H 3.260155 3.978143 4.038430 10.910299 4.128315 45 H 2.507679 4.192817 2.725446 9.139211 3.744960 46 H 5.566476 6.846299 2.972454 9.619729 6.560271 47 H 6.612986 7.848080 3.467481 10.531987 7.687564 48 H 6.029060 6.828490 4.172812 11.314981 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333022 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823530 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956353 2.519633 1.506445 2.483365 17 C 7.213130 4.762217 4.813494 3.913986 4.678850 18 C 6.667164 4.353037 4.272873 3.670876 4.347063 19 C 10.385677 8.933510 8.946997 8.926929 9.259634 20 C 7.386332 5.330578 5.292677 4.938318 5.478914 21 C 8.372715 6.360332 6.527323 6.144206 6.769035 22 C 9.256053 7.441149 7.598469 7.344075 7.883142 23 C 9.257045 7.635329 7.636888 7.540431 7.922624 24 C 8.374755 6.804537 6.617277 6.602956 6.862165 25 C 7.393690 5.607246 5.359706 5.239839 5.551400 26 C 3.205036 2.505160 1.524030 2.531367 3.009600 27 C 3.569658 3.563509 2.535950 3.625587 3.681189 28 C 4.204101 4.693594 3.806596 4.771750 4.692897 29 C 4.523413 5.049162 4.346903 5.122644 5.146818 30 C 4.235862 4.365413 3.842878 4.415226 4.688499 31 C 3.582366 3.090257 2.554042 3.111854 3.648930 32 H 3.129744 4.454817 5.178719 6.607733 7.554660 33 H 1.081590 2.861299 3.526442 4.816830 5.837193 34 H 4.286240 2.623744 1.931511 2.535161 3.104359 35 H 4.894162 2.767986 2.165905 1.093312 2.160812 36 H 8.138279 5.720034 5.871751 4.950026 5.679499 37 H 8.608150 6.503353 6.806555 6.303176 7.046141 38 H 10.094330 8.299886 8.557982 8.275948 8.865308 39 H 8.629150 7.271583 6.968786 7.084550 7.205253 40 H 6.840846 5.127850 4.648334 4.614640 4.772324 41 H 3.862393 3.811517 2.736678 3.877045 3.824733 42 H 5.346663 6.093768 5.429759 6.175058 6.117194 43 H 4.899809 5.042317 4.687669 5.084944 5.405493 44 H 2.747937 1.091580 2.187543 2.818091 4.240467 45 H 3.314353 1.091653 2.179216 2.761388 4.184373 46 H 5.982363 4.193080 2.765703 2.163124 1.091755 47 H 6.787212 4.713366 3.502533 2.171118 1.092226 48 H 5.787522 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538871 4.937725 3.764527 2.456348 2.420411 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763763 10.335501 6.785590 27 C 4.890112 7.258677 6.596397 10.621767 7.433171 28 C 6.140459 8.542989 7.946294 11.971168 8.814871 29 C 6.575291 8.973359 8.565770 12.989016 9.583415 30 C 5.852853 8.173779 7.947287 12.763685 9.096320 31 C 4.503861 6.807996 6.584598 11.500510 7.753971 32 H 6.773949 7.998809 7.095072 8.946388 7.191438 33 H 5.693391 7.603805 7.196351 11.290240 8.066538 34 H 2.520432 4.276877 3.260450 7.141402 3.854667 35 H 2.120298 4.255843 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737756 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878039 4.636286 2.673148 3.405366 40 H 3.773059 4.023582 2.683426 4.600161 2.149240 41 H 4.929686 7.190510 6.351823 9.893568 7.003711 42 H 7.640946 10.040320 9.644300 14.015372 10.657398 43 H 6.484590 8.710031 8.627453 13.633674 9.850298 44 H 3.350858 5.077161 4.945566 9.820717 6.065268 45 H 2.564658 3.917633 3.498758 8.054206 4.423638 46 H 2.756095 4.794454 4.178841 8.560502 5.074244 47 H 2.696591 4.495726 4.397931 9.428063 5.583092 48 H 3.437421 5.712131 5.401738 10.235169 6.524644 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093791 9.061957 7.971360 6.754726 27 C 8.751028 9.672308 9.444914 8.241362 7.146396 28 C 10.132828 11.058624 10.814645 9.593377 8.518176 29 C 10.859760 11.884552 11.769891 10.607419 9.452312 30 C 10.304334 11.425939 11.472127 10.405691 9.165777 31 C 8.940047 10.082328 10.183051 9.164749 7.896087 32 H 7.982283 8.432850 8.146304 7.365719 6.854263 33 H 9.077832 10.047909 10.109704 9.213151 8.150498 34 H 5.174319 6.057494 5.889044 4.773834 3.597132 35 H 6.796319 8.068479 8.396097 7.547151 6.170819 36 H 2.925987 4.245393 5.259719 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343128 9.149838 8.788601 7.530008 6.536112 42 H 11.939420 12.954797 12.814472 11.632904 10.497716 43 H 11.007514 12.181127 12.313525 11.296706 10.024915 44 H 7.008702 8.169678 8.492692 7.736789 6.502447 45 H 5.356002 6.449641 6.740552 6.029450 4.845827 46 H 6.431658 7.417012 7.286541 6.129609 4.898089 47 H 6.784144 7.936646 8.077193 7.109229 5.797281 48 H 7.829246 8.930226 8.921019 7.809527 6.527328 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554558 5.485337 6.280388 7.059697 7.113806 33 H 3.026866 3.487272 3.855184 3.856286 3.435114 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062290 36 H 7.287996 8.332391 9.610022 10.006613 9.160414 37 H 8.325721 9.172178 10.535256 11.145501 10.466506 38 H 10.066373 10.689638 12.075834 12.870028 12.364829 39 H 8.212242 8.300849 9.605825 10.714749 10.652790 40 H 5.947418 6.223835 7.576538 8.563051 8.369561 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899993 4.950434 4.019815 45 H 3.456555 4.470873 5.687098 6.109393 5.412455 46 H 3.350324 3.701518 4.811672 5.527903 5.299256 47 H 4.010481 4.736433 5.665495 5.999399 5.443902 48 H 2.669618 3.181068 3.946565 4.291777 3.922655 31 32 33 34 35 31 C 0.000000 32 H 6.409410 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436317 4.886841 4.869224 0.000000 35 H 2.792342 7.124761 4.744677 3.536192 0.000000 36 H 7.799157 8.818190 8.532622 5.316179 5.198979 37 H 9.084522 8.445282 9.245028 5.701585 6.801166 38 H 11.008117 9.197412 10.888873 7.080192 8.937885 39 H 9.483493 7.405241 9.496115 5.052335 8.091734 40 H 7.155464 6.468708 7.561433 2.809085 5.629087 41 H 3.371488 5.128954 4.060078 3.180576 4.515075 42 H 3.388359 7.822354 4.617683 6.935595 6.025902 43 H 2.133850 7.911393 3.967270 6.558013 4.529555 44 H 2.788524 5.163078 2.713092 3.618785 2.592110 45 H 4.095021 4.590950 3.806560 2.511059 3.091576 46 H 4.293506 7.293232 6.157292 2.655540 3.062373 47 H 4.447099 8.529563 6.765447 3.931338 2.517696 48 H 3.119439 7.773450 5.643884 3.749571 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267230 8.877230 10.190186 7.484669 5.566162 42 H 11.068924 12.228634 13.944420 11.701679 9.589293 43 H 9.644345 11.083475 13.086464 11.598457 9.273423 44 H 5.964883 7.004257 8.971400 8.267021 6.075215 45 H 4.825016 5.460604 7.270243 6.604251 4.538317 46 H 5.807132 6.867422 8.445334 6.357602 4.010991 47 H 5.388787 6.974134 8.871876 7.525345 5.128725 48 H 6.710645 8.108240 9.922751 8.076019 5.683268 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947205 4.492618 0.000000 45 H 4.550988 7.164389 6.059834 1.779224 0.000000 46 H 3.530335 6.492392 6.135797 4.755699 4.369867 47 H 4.901908 6.921626 6.028561 4.926377 4.844847 48 H 3.519747 5.195809 4.634679 4.446657 4.748145 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925991907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000019 0.000010 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1376 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000089 -0.000004346 -0.000002198 2 9 -0.000001179 -0.000001789 -0.000000532 3 9 0.000001955 0.000004322 0.000001509 4 8 0.000000705 0.000001166 0.000000450 5 7 -0.000002820 0.000001118 0.000001375 6 7 -0.000002943 0.000001913 0.000001820 7 7 -0.000004006 0.000003037 0.000002769 8 7 0.000000676 -0.000001255 -0.000000757 9 7 0.000001180 0.000001583 0.000000361 10 6 -0.000003667 0.000003309 0.000002840 11 6 -0.000003700 0.000001833 0.000002110 12 6 -0.000001888 -0.000000408 0.000000430 13 6 -0.000000110 0.000000085 0.000000104 14 6 0.000000995 -0.000001510 -0.000001026 15 6 0.000002825 -0.000001137 -0.000001404 16 6 0.000000701 -0.000002218 -0.000001170 17 6 0.000000042 -0.000003890 -0.000001843 18 6 0.000000589 -0.000002263 -0.000001450 19 6 0.000001265 0.000000722 0.000000289 20 6 0.000000564 -0.000001444 -0.000000888 21 6 -0.000000189 -0.000002233 -0.000001175 22 6 -0.000000144 -0.000001425 -0.000000682 23 6 0.000000863 0.000000146 -0.000000290 24 6 0.000001601 0.000000987 -0.000000256 25 6 0.000001412 0.000000173 -0.000000386 26 6 0.000000229 0.000000651 0.000000218 27 6 0.000001086 0.000002183 0.000000756 28 6 0.000001123 0.000002839 0.000001027 29 6 0.000000611 0.000001872 0.000000710 30 6 -0.000000169 0.000000273 0.000000232 31 6 -0.000000399 -0.000000255 -0.000000097 32 1 -0.000004012 0.000004165 0.000003316 33 1 -0.000003446 0.000001337 0.000001731 34 1 0.000000671 0.000000888 0.000000132 35 1 0.000000310 -0.000002446 -0.000001332 36 1 -0.000000291 -0.000004871 -0.000002279 37 1 -0.000000905 -0.000003463 -0.000001401 38 1 -0.000000573 -0.000002121 -0.000000793 39 1 0.000002372 0.000002138 0.000000349 40 1 0.000002043 0.000000766 -0.000000216 41 1 0.000001483 0.000003020 0.000001019 42 1 0.000000734 0.000002353 0.000000954 43 1 -0.000000711 -0.000000507 -0.000000015 44 1 -0.000002620 -0.000001266 0.000000153 45 1 -0.000002195 -0.000000822 0.000000274 46 1 0.000003430 -0.000000192 -0.000001171 47 1 0.000003484 -0.000002248 -0.000002201 48 1 0.000003107 -0.000000770 -0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004871 RMS 0.000001839 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 0.000000066 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -6.82D-12 DEPred=-1.82D-11 R= 3.75D-01 Trust test= 3.75D-01 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-9.22678873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 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2.09316 A59 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 -0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 0.00000 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-1.03479 D48 -0.02885 0.00000 0.00000 0.00000 0.00000 -0.02885 D49 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D50 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 D51 -1.06463 -0.00000 0.00000 0.00000 0.00000 -1.06463 D52 -2.12896 0.00000 0.00000 0.00000 0.00000 -2.12895 D53 1.04855 0.00000 0.00000 0.00000 0.00000 1.04855 D54 1.01112 0.00000 0.00000 -0.00000 -0.00000 1.01112 D55 3.10624 0.00000 0.00000 -0.00000 -0.00000 3.10623 D56 -1.08155 0.00000 0.00000 -0.00000 -0.00000 -1.08155 D57 -1.12194 -0.00000 0.00000 -0.00001 -0.00001 -1.12195 D58 0.97318 -0.00000 0.00000 -0.00000 -0.00000 0.97317 D59 3.06857 -0.00000 0.00000 -0.00001 -0.00001 3.06857 D60 3.09275 0.00000 0.00000 -0.00000 -0.00000 3.09275 D61 -1.09532 0.00000 0.00000 -0.00000 -0.00000 -1.09532 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.35203 0.00000 0.00000 0.00006 0.00006 2.35209 D64 -0.81074 0.00000 0.00000 0.00005 0.00005 -0.81070 D65 -1.79305 0.00000 0.00000 0.00006 0.00006 -1.79299 D66 1.32737 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-0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.357849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963197 7.935085 6.652477 2 9 0 -2.032108 10.792615 2.892860 3 9 0 2.331500 9.568291 -0.072482 4 8 0 1.107670 8.410855 4.417631 5 7 0 1.139633 11.153824 5.063915 6 7 0 2.169635 10.877849 5.888356 7 7 0 2.736034 12.511804 4.433127 8 7 0 -0.479095 7.355703 6.488460 9 7 0 3.707083 4.240282 12.055767 10 6 0 3.099883 11.716650 5.474162 11 6 0 1.497593 12.123442 4.200626 12 6 0 -0.086596 10.387366 5.130835 13 6 0 -0.046800 9.169950 4.171857 14 6 0 -1.327776 8.298853 4.358222 15 6 0 -1.294000 7.069453 3.440496 16 6 0 -1.458108 7.853038 5.791275 17 6 0 -2.195157 7.250721 8.028148 18 6 0 -0.874531 7.014081 7.766927 19 6 0 2.936014 4.712737 11.333179 20 6 0 0.108770 6.431318 8.698229 21 6 0 -0.140811 6.387397 10.075628 22 6 0 0.780791 5.822363 10.942781 23 6 0 1.975732 5.298509 10.436291 24 6 0 2.241191 5.346218 9.063912 25 6 0 1.310432 5.910315 8.204091 26 6 0 0.049438 9.668489 2.734893 27 6 0 1.164435 9.370384 1.952900 28 6 0 1.249222 9.868022 0.661416 29 6 0 0.262421 10.663502 0.101323 30 6 0 -0.854613 10.967694 0.872877 31 6 0 -0.938847 10.468393 2.161526 32 1 0 4.072666 11.761267 5.942213 33 1 0 0.829924 12.506542 3.440832 34 1 0 1.008729 8.009094 5.298356 35 1 0 -2.196739 8.914593 4.111039 36 1 0 -2.751962 7.043035 8.929586 37 1 0 -1.053484 6.814173 10.477904 38 1 0 0.587566 5.791334 12.009050 39 1 0 3.170328 4.940329 8.680063 40 1 0 1.505484 5.945693 7.138553 41 1 0 1.961404 8.760546 2.358323 42 1 0 0.373053 11.032169 -0.911266 43 1 0 -1.659532 11.585452 0.492362 44 1 0 -0.930241 11.037345 4.891380 45 1 0 -0.179690 10.045022 6.163231 46 1 0 -0.401084 6.477166 3.649841 47 1 0 -2.177364 6.448422 3.604654 48 1 0 -1.274252 7.375625 2.392137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813224 0.000000 3 F 8.713567 5.416022 0.000000 4 O 4.668281 4.225625 4.795679 0.000000 5 N 5.451332 3.860555 5.506091 2.818258 0.000000 6 N 5.965711 5.160902 6.105140 3.062166 1.347877 7 N 7.638920 5.297472 5.397076 4.412436 2.188721 8 N 2.556042 5.210811 7.472680 2.814160 4.367531 9 N 9.345574 12.642399 13.318195 9.082497 10.162424 10 C 7.242210 5.818443 5.997593 4.001681 2.080302 11 C 6.591855 3.992510 5.048134 3.739309 1.346685 12 C 4.074790 2.992954 5.795911 2.416925 1.447609 13 C 4.022901 2.865366 4.881537 1.403364 2.477730 14 C 2.840869 2.976948 5.884973 2.438743 3.838876 15 C 3.721876 3.834924 5.632890 2.919276 5.023957 16 C 1.736000 4.167901 7.189357 2.963321 4.262921 17 C 1.717763 6.240415 9.564620 5.028957 5.928044 18 C 2.540231 6.274857 8.846409 4.134958 5.338596 19 C 8.191043 11.527625 12.410920 8.052560 9.166148 20 C 3.985398 7.570111 9.576351 4.820776 6.047560 21 C 4.698847 8.635688 10.918541 6.137264 7.033892 22 C 6.073529 9.870007 11.737662 7.027427 7.944452 23 C 6.757353 10.156345 11.348653 6.831142 7.990382 24 C 6.293085 9.273953 10.065175 5.680211 7.137345 25 C 4.977058 7.951013 9.106318 4.542146 6.114268 26 C 5.237186 2.370959 3.619282 2.352255 2.969694 27 C 6.417434 3.622727 2.345928 2.645528 3.586041 28 C 7.574532 4.074474 1.341555 4.031442 4.587732 29 C 7.795286 3.615827 2.347507 4.941597 5.063322 30 C 6.859054 2.344670 3.606016 4.790956 4.645047 31 C 5.539340 1.354691 4.061545 3.675827 3.635073 32 H 8.040368 6.892394 6.634558 4.726606 3.121391 33 H 6.752826 3.380687 4.819899 4.219708 2.135454 34 H 4.197061 4.772954 5.746887 0.973076 3.156172 35 H 2.829452 2.244556 6.199526 3.356615 4.129589 36 H 2.454710 7.142801 10.642168 6.093064 6.854671 37 H 4.420107 8.620824 11.417265 6.629245 7.276924 38 H 6.774693 10.722893 12.777720 8.047486 8.791813 39 H 7.120380 9.736854 9.936232 5.870898 7.470460 40 H 4.915594 7.350722 8.112000 3.693060 5.618060 41 H 6.585806 4.512556 2.588095 2.256523 3.704499 42 H 8.827950 4.507056 2.584959 5.983987 6.025382 43 H 7.278168 2.555346 4.507364 5.757014 5.377799 44 H 4.105897 2.295231 6.118578 3.357970 2.080315 45 H 3.526912 3.832189 6.739248 2.715679 2.044150 46 H 4.207823 4.675078 5.556776 2.570019 5.122943 47 H 3.480937 4.404516 6.601875 3.911972 5.939084 48 H 4.616928 3.535660 4.887083 3.293612 5.219198 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447629 6.414579 0.000000 9 N 9.190103 11.290068 7.630521 0.000000 10 C 1.319282 1.359562 5.731993 9.979093 0.000000 11 C 2.202630 1.318566 5.645601 11.345893 2.086793 12 C 2.430019 3.601009 3.344874 10.006664 3.469656 13 C 3.282663 4.356652 2.974057 10.027427 4.252445 14 C 4.606996 5.853983 2.479456 10.053557 5.703580 15 C 5.700234 6.844390 3.167980 10.355576 6.711069 16 C 4.724343 6.414007 1.300721 8.886792 5.983589 17 C 6.065160 8.057283 2.307927 7.753767 7.382737 18 C 5.265423 7.373965 1.381142 6.861435 6.570152 19 C 8.260873 10.415188 6.489957 1.157538 9.132893 20 C 5.649264 7.878192 2.466405 5.387166 6.875761 21 C 6.560150 8.810358 3.730929 4.830874 7.750905 22 C 7.282448 9.536624 4.876415 3.507835 8.368191 23 C 7.200718 9.415289 5.083660 2.596174 8.190176 24 C 6.378731 8.546032 4.250993 3.510431 7.362477 25 C 5.547725 7.735125 2.869659 4.834083 6.660944 26 C 3.987746 4.264532 4.440449 11.389577 4.582987 27 C 4.332516 4.299996 5.227948 11.612533 4.652978 28 C 5.402575 4.840041 6.576721 12.943870 5.477672 29 C 6.096980 5.319728 7.230968 14.001149 6.166661 30 C 5.857405 5.287004 6.687471 13.824767 6.113166 31 C 4.870275 4.779168 5.350007 12.580542 5.370572 32 H 2.098774 2.151100 6.358137 9.699196 1.080449 33 H 3.230766 2.148938 6.126395 12.281133 3.148186 34 H 3.150485 4.899652 2.014172 8.194368 4.260258 35 H 5.106707 6.113584 3.321531 10.946369 6.145228 36 H 6.940965 8.957883 3.350042 7.703746 8.247831 37 H 6.925742 9.130322 4.066798 5.637159 8.143843 38 H 8.114090 10.352547 5.836260 3.484154 9.172016 39 H 6.636954 8.692083 4.894430 3.489061 7.496753 40 H 5.131301 7.207454 2.519783 5.651058 6.214198 41 H 4.121585 4.356237 4.998765 10.840692 4.443325 42 H 7.034656 6.027897 8.306534 15.012976 6.976948 43 H 6.654321 5.975681 7.432187 14.712730 6.891123 44 H 3.260158 3.978139 4.038401 10.910237 4.128315 45 H 2.507685 4.192817 2.725409 9.139146 3.744964 46 H 5.566468 6.846306 2.972486 9.619786 6.560268 47 H 6.612981 7.848085 3.467508 10.532042 7.687563 48 H 6.029053 6.828497 4.172833 11.315026 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333031 1.550266 0.000000 14 C 4.757628 2.549382 1.560269 0.000000 15 C 5.823538 3.914540 2.549997 1.534531 0.000000 16 C 5.431637 2.956356 2.519634 1.506445 2.483364 17 C 7.213164 4.762247 4.813507 3.913986 4.678835 18 C 6.667162 4.353031 4.272872 3.670877 4.347071 19 C 10.385611 8.933457 8.946980 8.926934 9.259675 20 C 7.386307 5.330552 5.292669 4.938320 5.478936 21 C 8.372707 6.360320 6.527323 6.144207 6.769049 22 C 9.256029 7.441125 7.598464 7.344078 7.883165 23 C 9.256989 7.635282 7.636873 7.540435 7.922661 24 C 8.374679 6.804474 6.617252 6.602961 6.862210 25 C 7.393626 5.607190 5.359683 5.239844 5.551442 26 C 3.205046 2.505160 1.524030 2.531367 3.009599 27 C 3.569678 3.563510 2.535949 3.625586 3.681186 28 C 4.204119 4.693595 3.806596 4.771748 4.692893 29 C 4.523423 5.049164 4.346903 5.122644 5.146815 30 C 4.235864 4.365414 3.842879 4.415227 4.688497 31 C 3.582367 3.090258 2.554043 3.111856 3.648930 32 H 3.129744 4.454817 5.178714 6.607731 7.554655 33 H 1.081590 2.861298 3.526456 4.816838 5.837208 34 H 4.286240 2.623734 1.931509 2.535166 3.104373 35 H 4.894163 2.767986 2.165905 1.093312 2.160812 36 H 8.138324 5.720073 5.871767 4.950026 5.679478 37 H 8.608168 6.503363 6.806565 6.303175 7.046144 38 H 10.094316 8.299870 8.557982 8.275950 8.865326 39 H 8.629051 7.271506 6.968754 7.084556 7.205308 40 H 6.840765 5.127779 4.648301 4.614647 4.772377 41 H 3.862418 3.811518 2.736677 3.877043 3.824728 42 H 5.346673 6.093770 5.429759 6.175058 6.117190 43 H 4.899806 5.042318 4.687669 5.084946 5.405493 44 H 2.747931 1.091580 2.187543 2.818090 4.240466 45 H 3.314351 1.091653 2.179216 2.761389 4.184374 46 H 5.982372 4.193080 2.765701 2.163124 1.091755 47 H 6.787219 4.713366 3.502532 2.171119 1.092226 48 H 5.787532 4.240470 2.809563 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738378 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026193 2.502235 3.721931 1.400517 22 C 5.972799 4.403585 3.774432 2.455334 2.420838 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538873 4.937725 3.764527 2.456349 2.420411 25 C 4.154596 3.757233 2.486660 3.723963 1.399860 26 C 3.861350 6.237175 5.763763 10.335488 6.785585 27 C 4.890112 7.258682 6.596398 10.621761 7.433169 28 C 6.140459 8.542994 7.946294 11.971163 8.814869 29 C 6.575292 8.973367 8.565770 12.989007 9.583411 30 C 5.852856 8.173790 7.947288 12.763669 9.096315 31 C 4.503864 6.808008 6.584598 11.500493 7.753964 32 H 6.773957 7.998859 7.095077 8.946299 7.191414 33 H 5.693397 7.603830 7.196346 11.290180 8.066513 34 H 2.520438 4.276889 3.260455 7.141392 3.854665 35 H 2.120298 4.255844 4.327319 9.806123 5.703011 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737754 2.724222 4.589512 2.159782 38 H 6.862663 5.071582 4.650639 2.671213 3.405931 39 H 6.184771 5.878039 4.636287 2.673149 3.405366 40 H 3.773063 4.023584 2.683427 4.600161 2.149240 41 H 4.929684 7.190513 6.351824 9.893567 7.003710 42 H 7.640947 10.040327 9.644301 14.015364 10.657395 43 H 6.484594 8.710043 8.627454 13.633656 9.850291 44 H 3.350860 5.077189 4.945556 9.820660 6.065239 45 H 2.564663 3.917670 3.498750 8.054144 4.423605 46 H 2.756096 4.794440 4.178855 8.560556 5.074276 47 H 2.696588 4.495698 4.397939 9.428114 5.583118 48 H 3.437421 5.712117 5.401746 10.235211 6.524666 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042894 9.093788 9.061946 7.971341 6.754709 27 C 8.751034 9.672312 9.444909 8.241348 7.146383 28 C 10.132834 11.058628 10.814641 9.593365 8.518165 29 C 10.859762 11.884551 11.769883 10.607405 9.452299 30 C 10.304332 11.425934 11.472115 10.405674 9.165762 31 C 8.940045 10.082321 10.183036 9.164729 7.896070 32 H 7.982292 8.432835 8.146233 7.365606 6.854172 33 H 9.077819 10.047882 10.109653 9.213086 8.150445 34 H 5.174329 6.057499 5.889036 4.773813 3.597109 35 H 6.796313 8.068474 8.396094 7.547150 6.170819 36 H 2.925985 4.245391 5.259718 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146542 1.083821 41 H 8.343137 9.149847 8.788599 7.529996 6.536098 42 H 11.939422 12.954798 12.814465 11.632891 10.497705 43 H 11.007510 12.181118 12.313510 11.296688 10.024901 44 H 7.008683 8.169647 8.492642 7.736726 6.502392 45 H 5.355986 6.449611 6.740496 6.029376 4.845759 46 H 6.431683 7.417047 7.286591 6.129668 4.898143 47 H 6.784157 7.936671 8.077239 7.109289 5.797336 48 H 7.829260 8.930249 8.921056 7.809572 6.527368 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554546 5.485321 6.280368 7.059678 7.113790 33 H 3.026889 3.487310 3.855224 3.856316 3.435129 34 H 3.200807 3.615167 5.001465 5.883197 5.640055 35 H 2.739973 4.020299 4.968257 5.018364 4.062293 36 H 7.288008 8.332399 9.610029 10.006623 9.160428 37 H 8.325730 9.172191 10.535269 11.145509 10.466510 38 H 10.066374 10.689646 12.075842 12.870031 12.364827 39 H 8.212216 8.300827 9.605806 10.714729 10.652767 40 H 5.947394 6.223811 7.576518 8.563033 8.369543 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735685 3.975059 4.899997 4.950438 4.019818 45 H 3.456555 4.470872 5.687098 6.109395 5.412457 46 H 3.350319 3.701509 4.811662 5.527895 5.299251 47 H 4.010481 4.736430 5.665492 5.999398 5.443904 48 H 2.669618 3.181067 3.946563 4.291775 3.922653 31 32 33 34 35 31 C 0.000000 32 H 6.409398 0.000000 33 H 2.986507 4.162658 0.000000 34 H 4.436317 4.886825 4.869231 0.000000 35 H 2.792345 7.124759 4.744678 3.536195 0.000000 36 H 7.799173 8.818257 8.532657 5.316193 5.198980 37 H 9.084526 8.445333 9.245036 5.701604 6.801159 38 H 11.008113 9.197420 10.888853 7.080202 8.937879 39 H 9.483467 7.405081 9.496032 5.052304 8.091734 40 H 7.155444 6.468582 7.561367 2.809042 5.629091 41 H 3.371487 5.128939 4.060118 3.180575 4.515074 42 H 3.388359 7.822333 4.617712 6.935594 6.025904 43 H 2.133850 7.911377 3.967275 6.558013 4.529559 44 H 2.788527 5.163079 2.713081 3.618775 2.592108 45 H 4.095022 4.590956 3.806555 2.511046 3.091577 46 H 4.293503 7.293225 6.157309 2.655557 3.062373 47 H 4.447101 8.529559 6.765459 3.931350 2.517697 48 H 3.119438 7.773444 5.643902 3.749586 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309653 0.000000 38 H 4.711932 2.466507 0.000000 39 H 6.289449 4.958237 4.298491 0.000000 40 H 4.747401 4.295794 4.958643 2.481676 0.000000 41 H 8.267234 8.877247 10.190200 7.484648 5.566135 42 H 11.068933 12.228643 13.944423 11.701661 9.589277 43 H 9.644361 11.083477 13.086457 11.598434 9.273406 44 H 5.964921 7.004258 8.971376 8.266946 6.075151 45 H 4.825063 5.460614 7.270223 6.604163 4.538234 46 H 5.807112 6.867434 8.445364 6.357672 4.011057 47 H 5.388751 6.974128 8.871893 7.525420 5.128796 48 H 6.710625 8.108243 9.922770 8.076075 5.683318 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467863 5.947210 4.492621 0.000000 45 H 4.550987 7.164391 6.059836 1.779223 0.000000 46 H 3.530325 6.492383 6.135793 4.755698 4.369868 47 H 4.901903 6.921625 6.028564 4.926377 4.844848 48 H 3.519747 5.195806 4.634677 4.446656 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367017 0.0722911 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0928223219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000046 -0.000022 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2262 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3092 1478. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000378 -0.000004177 -0.000002023 2 9 -0.000001095 -0.000001882 -0.000000474 3 9 0.000002036 0.000004349 0.000001465 4 8 0.000000773 0.000001125 0.000000441 5 7 -0.000003213 0.000001392 0.000001369 6 7 -0.000002649 0.000001715 0.000001723 7 7 -0.000003900 0.000002707 0.000002627 8 7 0.000000713 -0.000001436 -0.000001061 9 7 0.000001079 0.000001552 0.000000254 10 6 -0.000003829 0.000003703 0.000003102 11 6 -0.000003581 0.000001740 0.000002086 12 6 -0.000001927 -0.000000626 0.000000377 13 6 -0.000000102 0.000000361 -0.000000020 14 6 0.000001117 -0.000001611 -0.000000995 15 6 0.000002896 -0.000001105 -0.000001422 16 6 0.000000265 -0.000002283 -0.000001358 17 6 -0.000000115 -0.000003899 -0.000001831 18 6 0.000000328 -0.000002209 -0.000001075 19 6 0.000001169 0.000000887 0.000000207 20 6 0.000000624 -0.000001442 -0.000000826 21 6 -0.000000072 -0.000002275 -0.000001073 22 6 0.000000170 -0.000001525 -0.000000869 23 6 0.000000769 0.000000140 -0.000000242 24 6 0.000001538 0.000000907 0.000000105 25 6 0.000001468 0.000000126 -0.000000323 26 6 0.000000213 0.000000676 0.000000196 27 6 0.000001106 0.000002224 0.000000740 28 6 0.000000971 0.000002805 0.000001152 29 6 0.000000719 0.000001877 0.000000633 30 6 -0.000000194 0.000000223 0.000000246 31 6 -0.000000428 -0.000000308 0.000000079 32 1 -0.000004042 0.000004188 0.000003332 33 1 -0.000003461 0.000001331 0.000001699 34 1 0.000000696 0.000000883 0.000000222 35 1 0.000000301 -0.000002406 -0.000001367 36 1 -0.000000245 -0.000004852 -0.000002320 37 1 -0.000000908 -0.000003397 -0.000001411 38 1 -0.000000549 -0.000002072 -0.000000892 39 1 0.000002296 0.000002108 0.000000338 40 1 0.000002026 0.000000752 -0.000000349 41 1 0.000001482 0.000003088 0.000000996 42 1 0.000000724 0.000002357 0.000000944 43 1 -0.000000746 -0.000000519 -0.000000041 44 1 -0.000002601 -0.000001207 0.000000083 45 1 -0.000002149 -0.000000779 0.000000302 46 1 0.000003386 -0.000000169 -0.000001192 47 1 0.000003431 -0.000002274 -0.000002191 48 1 0.000003129 -0.000000763 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004852 RMS 0.000001839 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 0.000000095 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 2.73D-11 DEPred=-3.36D-11 R=-8.13D-01 Trust test=-8.13D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.69966033D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42338 0.57662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 -0.00000 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0.00001 -0.93947 D7 -3.03590 -0.00000 0.00001 -0.00000 0.00001 -3.03589 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 -0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 -0.00000 -0.00000 -0.00000 -0.00954 D11 3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D12 -3.07451 0.00000 0.00000 0.00000 0.00000 -3.07450 D13 0.07309 -0.00000 0.00000 0.00000 0.00000 0.07309 D14 -1.58499 -0.00000 -0.00001 0.00000 -0.00001 -1.58500 D15 2.56041 -0.00000 -0.00001 0.00000 -0.00001 2.56040 D16 0.50612 0.00000 -0.00001 0.00000 -0.00001 0.50611 D17 1.47266 -0.00000 -0.00001 -0.00000 -0.00001 1.47265 D18 -0.66513 -0.00000 -0.00001 -0.00000 -0.00001 -0.66515 D19 -2.71942 -0.00000 -0.00001 -0.00000 -0.00001 -2.71943 D20 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D21 3.13140 -0.00000 -0.00000 -0.00000 -0.00000 3.13140 D22 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13675 0.00000 0.00000 0.00000 0.00000 -3.13675 D24 0.00676 -0.00000 -0.00000 -0.00000 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D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.973916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963182 7.935130 6.652494 2 9 0 -2.032115 10.792598 2.892847 3 9 0 2.331512 9.568295 -0.072475 4 8 0 1.107677 8.410873 4.417643 5 7 0 1.139617 11.153844 5.063910 6 7 0 2.169613 10.877887 5.888366 7 7 0 2.736018 12.511821 4.433117 8 7 0 -0.479093 7.355698 6.488461 9 7 0 3.707070 4.240225 12.055750 10 6 0 3.099860 11.716688 5.474169 11 6 0 1.497581 12.123450 4.200610 12 6 0 -0.086607 10.387379 5.130829 13 6 0 -0.046798 9.169957 4.171860 14 6 0 -1.327768 8.298851 4.358225 15 6 0 -1.293980 7.069446 3.440507 16 6 0 -1.458101 7.853046 5.791280 17 6 0 -2.195145 7.250761 8.028164 18 6 0 -0.874525 7.014092 7.766934 19 6 0 2.936004 4.712692 11.333167 20 6 0 0.108772 6.431316 8.698231 21 6 0 -0.140799 6.387404 10.075632 22 6 0 0.780798 5.822356 10.942781 23 6 0 1.975727 5.298478 10.436284 24 6 0 2.241176 5.346177 9.063902 25 6 0 1.310420 5.910288 8.204086 26 6 0 0.049441 9.668488 2.734893 27 6 0 1.164443 9.370388 1.952904 28 6 0 1.249229 9.868020 0.661418 29 6 0 0.262423 10.663489 0.101318 30 6 0 -0.854616 10.967675 0.872866 31 6 0 -0.938850 10.468381 2.161518 32 1 0 4.072638 11.761317 5.942229 33 1 0 0.829918 12.506535 3.440802 34 1 0 1.008733 8.009108 5.298365 35 1 0 -2.196735 8.914584 4.111035 36 1 0 -2.751947 7.043092 8.929608 37 1 0 -1.053462 6.814199 10.477914 38 1 0 0.587582 5.791336 12.009051 39 1 0 3.170302 4.940269 8.680048 40 1 0 1.505465 5.945658 7.138546 41 1 0 1.961416 8.760560 2.358334 42 1 0 0.373055 11.032152 -0.911273 43 1 0 -1.659540 11.585424 0.492346 44 1 0 -0.930255 11.037351 4.891366 45 1 0 -0.179703 10.045042 6.163227 46 1 0 -0.401062 6.477166 3.649860 47 1 0 -2.177341 6.448411 3.604664 48 1 0 -1.274228 7.375612 2.392146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813206 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668274 4.225624 4.795681 0.000000 5 N 5.451300 3.860556 5.506091 2.818257 0.000000 6 N 5.965676 5.160904 6.105151 3.062171 1.347877 7 N 7.638888 5.297476 5.397066 4.412427 2.188721 8 N 2.556041 5.210816 7.472682 2.814164 4.367549 9 N 9.345574 12.642413 13.318196 9.082502 10.162469 10 C 7.242175 5.818447 5.997600 4.001681 2.080302 11 C 6.591826 3.992514 5.048120 3.739299 1.346685 12 C 4.074760 2.992953 5.795910 2.416925 1.447609 13 C 4.022889 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976946 5.884974 2.438744 3.838876 15 C 3.721895 3.834922 5.632892 2.919276 5.023957 16 C 1.735999 4.167897 7.189358 2.963320 4.262919 17 C 1.717763 6.240406 9.564619 5.028951 5.928026 18 C 2.540231 6.274858 8.846409 4.134957 5.338600 19 C 8.191043 11.527638 12.410921 8.052565 9.166189 20 C 3.985398 7.570116 9.576351 4.820778 6.047579 21 C 4.698848 8.635694 10.918538 6.137260 7.033902 22 C 6.073530 9.870016 11.737659 7.027425 7.944472 23 C 6.757352 10.156356 11.348653 6.831146 7.990419 24 C 6.293084 9.273965 10.065179 5.680221 7.137392 25 C 4.977057 7.951022 9.106322 4.542157 6.114308 26 C 5.237177 2.370959 3.619282 2.352255 2.969695 27 C 6.417429 3.622727 2.345928 2.645530 3.586041 28 C 7.574527 4.074474 1.341556 4.031443 4.587733 29 C 7.795279 3.615827 2.347506 4.941598 5.063323 30 C 6.859043 2.344670 3.606016 4.790957 4.645048 31 C 5.539327 1.354691 4.061545 3.675827 3.635074 32 H 8.040332 6.892398 6.634570 4.726609 3.121391 33 H 6.752800 3.380690 4.819871 4.219694 2.135455 34 H 4.197052 4.772953 5.746889 0.973076 3.156179 35 H 2.829450 2.244553 6.199525 3.356615 4.129589 36 H 2.454710 7.142789 10.642166 6.093057 6.854646 37 H 4.420108 8.620827 11.417259 6.629236 7.276919 38 H 6.774694 10.722901 12.777715 8.047482 8.791827 39 H 7.120379 9.736868 9.936240 5.870913 7.470519 40 H 4.915592 7.350731 8.112008 3.693080 5.618110 41 H 6.585803 4.512556 2.588095 2.256525 3.704498 42 H 8.827944 4.507057 2.584959 5.983988 6.025383 43 H 7.278156 2.555346 4.507364 5.757015 5.377801 44 H 4.105866 2.295229 6.118575 3.357970 2.080315 45 H 3.526877 3.832187 6.739249 2.715680 2.044149 46 H 4.207841 4.675078 5.556781 2.570020 5.122944 47 H 3.480969 4.404512 6.601877 3.911973 5.939083 48 H 4.616946 3.535659 4.887083 3.293611 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447648 6.414592 0.000000 9 N 9.190155 11.290119 7.630520 0.000000 10 C 1.319282 1.359562 5.732009 9.979149 0.000000 11 C 2.202630 1.318566 5.645615 11.345938 2.086793 12 C 2.430018 3.601009 3.344892 10.006699 3.469656 13 C 3.282666 4.356647 2.974065 10.027438 4.252447 14 C 4.606998 5.853980 2.479455 10.053554 5.703580 15 C 5.700238 6.844385 3.167966 10.355550 6.711070 16 C 4.724341 6.414003 1.300721 8.886791 5.983585 17 C 6.065137 8.057263 2.307928 7.753768 7.382714 18 C 5.265425 7.373967 1.381142 6.861435 6.570153 19 C 8.260922 10.415234 6.489956 1.157538 9.132944 20 C 5.649283 7.878209 2.466404 5.387166 6.875779 21 C 6.560155 8.810366 3.730929 4.830874 7.750910 22 C 7.282465 9.536643 4.876415 3.507835 8.368208 23 C 7.200760 9.415327 5.083659 2.596174 8.190218 24 C 6.378790 8.546081 4.250992 3.510431 7.362536 25 C 5.547775 7.735165 2.869658 4.834083 6.660993 26 C 3.987753 4.264529 4.440453 11.389586 4.582991 27 C 4.332526 4.299989 5.227951 11.612538 4.652984 28 C 5.402585 4.840034 6.576723 12.943873 5.477679 29 C 6.096988 5.319726 7.230970 14.001156 6.166668 30 C 5.857411 5.287005 6.687474 13.824777 6.113173 31 C 4.870281 4.779170 5.350011 12.580554 5.370577 32 H 2.098774 2.151100 6.358152 9.699258 1.080449 33 H 3.230766 2.148938 6.126407 12.281173 3.148186 34 H 3.150497 4.899652 2.014175 8.194374 4.260266 35 H 5.106707 6.113584 3.321532 10.946371 6.145229 36 H 6.940933 8.957857 3.350042 7.703747 8.247800 37 H 6.925729 9.130314 4.066799 5.637160 8.143829 38 H 8.114099 10.352560 5.836260 3.484154 9.172024 39 H 6.637030 8.692148 4.894429 3.489060 7.496831 40 H 5.131366 7.207504 2.519780 5.651058 6.214260 41 H 4.121595 4.356225 4.998767 10.840693 4.443329 42 H 7.034665 6.027895 8.306536 15.012981 6.976956 43 H 6.654326 5.975685 7.432190 14.712742 6.891130 44 H 3.260156 3.978142 4.038419 10.910275 4.128315 45 H 2.507682 4.192817 2.725432 9.139186 3.744961 46 H 5.566473 6.846300 2.972468 9.619752 6.560270 47 H 6.612984 7.848081 3.467492 10.532010 7.687563 48 H 6.029057 6.828490 4.172821 11.315000 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823532 3.914539 2.549997 1.534531 0.000000 16 C 5.431633 2.956355 2.519634 1.506445 2.483365 17 C 7.213147 4.762232 4.813501 3.913986 4.678843 18 C 6.667165 4.353037 4.272873 3.670876 4.347066 19 C 10.385652 8.933490 8.946991 8.926931 9.259651 20 C 7.386324 5.330569 5.292674 4.938319 5.478923 21 C 8.372718 6.360331 6.527325 6.144207 6.769040 22 C 9.256048 7.441143 7.598469 7.344077 7.883150 23 C 9.257024 7.635311 7.636882 7.540432 7.922639 24 C 8.374723 6.804510 6.617266 6.602958 6.862184 25 C 7.393662 5.607222 5.359696 5.239840 5.551418 26 C 3.205039 2.505160 1.524030 2.531366 3.009599 27 C 3.569665 3.563510 2.535950 3.625586 3.681187 28 C 4.204107 4.693594 3.806596 4.771749 4.692894 29 C 4.523416 5.049163 4.346903 5.122643 5.146816 30 C 4.235862 4.365413 3.842878 4.415225 4.688497 31 C 3.582366 3.090257 2.554043 3.111854 3.648929 32 H 3.129744 4.454817 5.178717 6.607732 7.554658 33 H 1.081590 2.861299 3.526447 4.816833 5.837198 34 H 4.286239 2.623740 1.931510 2.535163 3.104366 35 H 4.894161 2.767986 2.165904 1.093312 2.160812 36 H 8.138301 5.720054 5.871759 4.950026 5.679489 37 H 8.608166 6.503364 6.806562 6.303176 7.046141 38 H 10.094332 8.299884 8.557984 8.275950 8.865314 39 H 8.629105 7.271549 6.968771 7.084552 7.205277 40 H 6.840807 5.127817 4.648318 4.614642 4.772346 41 H 3.862402 3.811518 2.736678 3.877044 3.824731 42 H 5.346666 6.093769 5.429759 6.175058 6.117191 43 H 4.899807 5.042317 4.687669 5.084944 5.405492 44 H 2.747934 1.091580 2.187543 2.818090 4.240466 45 H 3.314352 1.091653 2.179216 2.761388 4.184374 46 H 5.982365 4.193080 2.765703 2.163124 1.091755 47 H 6.787214 4.713366 3.502533 2.171119 1.092226 48 H 5.787524 4.240469 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738378 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026193 2.502235 3.721931 1.400517 22 C 5.972800 4.403586 3.774432 2.455334 2.420838 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456349 2.420411 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237170 5.763763 10.335496 6.785588 27 C 4.890112 7.258679 6.596398 10.621765 7.433171 28 C 6.140459 8.542991 7.946294 11.971167 8.814871 29 C 6.575292 8.973363 8.565770 12.989013 9.583414 30 C 5.852854 8.173784 7.947288 12.763679 9.096318 31 C 4.503862 6.808002 6.584598 11.500504 7.753969 32 H 6.773953 7.998834 7.095077 8.946354 7.191432 33 H 5.693394 7.603818 7.196351 11.290217 8.066530 34 H 2.520435 4.276882 3.260452 7.141398 3.854666 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737755 2.724222 4.589512 2.159782 38 H 6.862663 5.071583 4.650640 2.671213 3.405930 39 H 6.184769 5.878039 4.636286 2.673149 3.405366 40 H 3.773060 4.023583 2.683426 4.600161 2.149240 41 H 4.929686 7.190512 6.351824 9.893568 7.003711 42 H 7.640946 10.040324 9.644301 14.015369 10.657397 43 H 6.484592 8.710036 8.627454 13.633667 9.850295 44 H 3.350860 5.077176 4.945564 9.820696 6.065258 45 H 2.564662 3.917652 3.498758 8.054182 4.423627 46 H 2.756095 4.794447 4.178846 8.560524 5.074257 47 H 2.696590 4.495713 4.397933 9.428084 5.583103 48 H 3.437421 5.712125 5.401741 10.235186 6.524653 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042895 9.093791 9.061953 7.971351 6.754718 27 C 8.751032 9.672311 9.444912 8.241355 7.146389 28 C 10.132832 11.058627 10.814643 9.593371 8.518170 29 C 10.859762 11.884553 11.769888 10.607412 9.452305 30 C 10.304335 11.425938 11.472122 10.405683 9.165770 31 C 8.940048 10.082327 10.183045 9.164739 7.896079 32 H 7.982294 8.432851 8.146278 7.365672 6.854224 33 H 9.077832 10.047903 10.109685 9.213123 8.150475 34 H 5.174324 6.057497 5.889041 4.773824 3.597121 35 H 6.796317 8.068477 8.396096 7.547150 6.170818 36 H 2.925985 4.245392 5.259719 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146542 1.083821 41 H 8.343134 9.149844 8.788601 7.530002 6.536105 42 H 11.939423 12.954799 12.814469 11.632898 10.497710 43 H 11.007514 12.181125 12.313519 11.296697 10.024908 44 H 7.008699 8.169669 8.492673 7.736762 6.502424 45 H 5.356000 6.449633 6.740531 6.029420 4.845798 46 H 6.431667 7.417025 7.286561 6.129634 4.898111 47 H 6.784147 7.936655 8.077212 7.109254 5.797305 48 H 7.829251 8.930235 8.921034 7.809545 6.527345 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554552 5.485330 6.280380 7.059689 7.113799 33 H 3.026874 3.487286 3.855199 3.856296 3.435119 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739972 4.020299 4.968256 5.018362 4.062290 36 H 7.288002 8.332395 9.610025 10.006618 9.160420 37 H 8.325727 9.172186 10.535264 11.145507 10.466511 38 H 10.066376 10.689644 12.075840 12.870032 12.364831 39 H 8.212229 8.300837 9.605815 10.714739 10.652778 40 H 5.947405 6.223822 7.576527 8.563041 8.369551 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950435 4.019815 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350321 3.701513 4.811667 5.527899 5.299253 47 H 4.010480 4.736431 5.665492 5.999397 5.443901 48 H 2.669617 3.181066 3.946562 4.291775 3.922653 31 32 33 34 35 31 C 0.000000 32 H 6.409405 0.000000 33 H 2.986500 4.162658 0.000000 34 H 4.436317 4.886834 4.869226 0.000000 35 H 2.792343 7.124759 4.744676 3.536193 0.000000 36 H 7.799164 8.818222 8.532641 5.316185 5.198979 37 H 9.084527 8.445313 9.245039 5.701595 6.801164 38 H 11.008118 9.197425 10.888872 7.080197 8.937883 39 H 9.483480 7.405171 9.496077 5.052320 8.091733 40 H 7.155453 6.468650 7.561401 2.809063 5.629088 41 H 3.371487 5.128948 4.060093 3.180577 4.515075 42 H 3.388359 7.822345 4.617693 6.935595 6.025902 43 H 2.133850 7.911386 3.967271 6.558013 4.529556 44 H 2.788524 5.163078 2.713088 3.618781 2.592109 45 H 4.095021 4.590953 3.806558 2.511054 3.091576 46 H 4.293504 7.293229 6.157297 2.655548 3.062373 47 H 4.447099 8.529561 6.765451 3.931344 2.517696 48 H 3.119438 7.773447 5.643889 3.749578 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309653 0.000000 38 H 4.711933 2.466506 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267232 8.877240 10.190195 7.484658 5.566148 42 H 11.068928 12.228641 13.944424 11.701670 9.589284 43 H 9.644352 11.083478 13.086463 11.598445 9.273414 44 H 5.964903 7.004264 8.971396 8.266988 6.075186 45 H 4.825039 5.460615 7.270241 6.604213 4.538280 46 H 5.807122 6.867426 8.445345 6.357632 4.011019 47 H 5.388770 6.974129 8.871881 7.525378 5.128757 48 H 6.710635 8.108240 9.922758 8.076042 5.683289 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947206 4.492618 0.000000 45 H 4.550989 7.164390 6.059834 1.779224 0.000000 46 H 3.530330 6.492387 6.135794 4.755698 4.369868 47 H 4.901905 6.921624 6.028561 4.926377 4.844848 48 H 3.519746 5.195806 4.634677 4.446656 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367021 0.0722909 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926472192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000030 0.000012 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 3478 3338. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1631 132. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000081 -0.000004313 -0.000002127 2 9 -0.000001173 -0.000001805 -0.000000518 3 9 0.000001932 0.000004326 0.000001530 4 8 0.000000731 0.000001201 0.000000406 5 7 -0.000002819 0.000001068 0.000001487 6 7 -0.000002934 0.000001882 0.000001720 7 7 -0.000003991 0.000003136 0.000002843 8 7 0.000000748 -0.000001238 -0.000000773 9 7 0.000001210 0.000001577 0.000000391 10 6 -0.000003737 0.000003246 0.000002791 11 6 -0.000003597 0.000001831 0.000002080 12 6 -0.000001892 -0.000000360 0.000000441 13 6 -0.000000058 0.000000049 0.000000116 14 6 0.000000967 -0.000001514 -0.000001057 15 6 0.000002846 -0.000001145 -0.000001415 16 6 0.000000672 -0.000002286 -0.000001177 17 6 -0.000000030 -0.000003933 -0.000001866 18 6 0.000000511 -0.000002195 -0.000001487 19 6 0.000000791 0.000001010 -0.000000157 20 6 0.000000546 -0.000001442 -0.000000858 21 6 -0.000000154 -0.000002278 -0.000000992 22 6 0.000000211 -0.000001583 -0.000000808 23 6 0.000001022 0.000000051 -0.000000139 24 6 0.000001586 0.000000937 0.000000178 25 6 0.000001562 0.000000102 -0.000000387 26 6 0.000000213 0.000000662 0.000000274 27 6 0.000001124 0.000002178 0.000000721 28 6 0.000001150 0.000002833 0.000000979 29 6 0.000000590 0.000001871 0.000000746 30 6 -0.000000149 0.000000276 0.000000209 31 6 -0.000000450 -0.000000209 -0.000000115 32 1 -0.000004025 0.000004159 0.000003301 33 1 -0.000003501 0.000001364 0.000001708 34 1 0.000000674 0.000000873 0.000000163 35 1 0.000000293 -0.000002436 -0.000001334 36 1 -0.000000284 -0.000004875 -0.000002299 37 1 -0.000000918 -0.000003451 -0.000001422 38 1 -0.000000600 -0.000002088 -0.000000892 39 1 0.000002284 0.000002184 0.000000325 40 1 0.000002028 0.000000776 -0.000000262 41 1 0.000001491 0.000003004 0.000001030 42 1 0.000000738 0.000002355 0.000000959 43 1 -0.000000701 -0.000000509 -0.000000009 44 1 -0.000002627 -0.000001256 0.000000149 45 1 -0.000002198 -0.000000842 0.000000275 46 1 0.000003425 -0.000000192 -0.000001167 47 1 0.000003472 -0.000002247 -0.000002195 48 1 0.000003104 -0.000000754 -0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004875 RMS 0.000001840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000081 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= -2.27D-11 DEPred=-3.97D-11 R= 5.72D-01 Trust test= 5.72D-01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.51496659D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49761 0.50239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 -0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 -0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 -0.00000 0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 -0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 -0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 -0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 -0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 -0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 -0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 0.00000 -0.00000 0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 -0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 -0.00000 0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88714 0.00000 0.00000 -0.00000 0.00000 1.88714 A30 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.272739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963189 7.935109 6.652486 2 9 0 -2.032110 10.792605 2.892855 3 9 0 2.331507 9.568296 -0.072478 4 8 0 1.107674 8.410863 4.417637 5 7 0 1.139625 11.153835 5.063911 6 7 0 2.169628 10.877868 5.888355 7 7 0 2.736022 12.511816 4.433116 8 7 0 -0.479094 7.355699 6.488461 9 7 0 3.707075 4.240253 12.055760 10 6 0 3.099872 11.716671 5.474157 11 6 0 1.497583 12.123449 4.200617 12 6 0 -0.086600 10.387372 5.130833 13 6 0 -0.046798 9.169953 4.171859 14 6 0 -1.327771 8.298852 4.358224 15 6 0 -1.293988 7.069449 3.440501 16 6 0 -1.458104 7.853041 5.791278 17 6 0 -2.195151 7.250741 8.028156 18 6 0 -0.874529 7.014086 7.766931 19 6 0 2.936007 4.712713 11.333174 20 6 0 0.108770 6.431315 8.698231 21 6 0 -0.140806 6.387400 10.075631 22 6 0 0.780794 5.822359 10.942782 23 6 0 1.975728 5.298492 10.436289 24 6 0 2.241182 5.346194 9.063908 25 6 0 1.310424 5.910298 8.204089 26 6 0 0.049441 9.668488 2.734894 27 6 0 1.164440 9.370387 1.952902 28 6 0 1.249226 9.868023 0.661418 29 6 0 0.262422 10.663497 0.101322 30 6 0 -0.854615 10.967685 0.872873 31 6 0 -0.938848 10.468387 2.161523 32 1 0 4.072655 11.761294 5.942209 33 1 0 0.829913 12.506543 3.440819 34 1 0 1.008733 8.009101 5.298361 35 1 0 -2.196735 8.914588 4.111037 36 1 0 -2.751955 7.043064 8.929597 37 1 0 -1.053473 6.814187 10.477910 38 1 0 0.587574 5.791336 12.009052 39 1 0 3.170313 4.940295 8.680057 40 1 0 1.505473 5.945671 7.138550 41 1 0 1.961411 8.760555 2.358329 42 1 0 0.373054 11.032162 -0.911268 43 1 0 -1.659536 11.585438 0.492356 44 1 0 -0.930248 11.037346 4.891374 45 1 0 -0.179694 10.045032 6.163230 46 1 0 -0.401072 6.477165 3.649852 47 1 0 -2.177351 6.448417 3.604658 48 1 0 -1.274236 7.375618 2.392142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813212 0.000000 3 F 8.713566 5.416022 0.000000 4 O 4.668278 4.225625 4.795681 0.000000 5 N 5.451316 3.860553 5.506089 2.818259 0.000000 6 N 5.965696 5.160900 6.105138 3.062167 1.347877 7 N 7.638904 5.297469 5.397066 4.412433 2.188721 8 N 2.556041 5.210812 7.472683 2.814164 4.367544 9 N 9.345574 12.642404 13.318197 9.082499 10.162449 10 C 7.242194 5.818441 5.997588 4.001681 2.080302 11 C 6.591838 3.992508 5.048126 3.739307 1.346685 12 C 4.074774 2.992953 5.795910 2.416925 1.447609 13 C 4.022895 2.865365 4.881538 1.403364 2.477730 14 C 2.840869 2.976946 5.884974 2.438743 3.838876 15 C 3.721887 3.834922 5.632892 2.919276 5.023957 16 C 1.736000 4.167897 7.189359 2.963321 4.262921 17 C 1.717763 6.240408 9.564621 5.028955 5.928037 18 C 2.540231 6.274856 8.846411 4.134959 5.338601 19 C 8.191043 11.527630 12.410922 8.052562 9.166172 20 C 3.985398 7.570112 9.576353 4.820778 6.047573 21 C 4.698848 8.635689 10.918541 6.137263 7.033900 22 C 6.073529 9.870010 11.737662 7.027426 7.944465 23 C 6.757352 10.156349 11.348655 6.831145 7.990404 24 C 6.293084 9.273959 10.065180 5.680217 7.137374 25 C 4.977057 7.951017 9.106323 4.542153 6.114293 26 C 5.237181 2.370959 3.619282 2.352255 2.969693 27 C 6.417431 3.622727 2.345928 2.645530 3.586039 28 C 7.574529 4.074474 1.341556 4.031443 4.587730 29 C 7.795281 3.615827 2.347506 4.941598 5.063320 30 C 6.859047 2.344670 3.606016 4.790957 4.645045 31 C 5.539332 1.354691 4.061545 3.675827 3.635071 32 H 8.040353 6.892392 6.634553 4.726607 3.121391 33 H 6.752809 3.380684 4.819890 4.219706 2.135455 34 H 4.197057 4.772953 5.746889 0.973076 3.156177 35 H 2.829451 2.244553 6.199525 3.356615 4.129588 36 H 2.454710 7.142793 10.642168 6.093062 6.854660 37 H 4.420107 8.620823 11.417263 6.629241 7.276923 38 H 6.774694 10.722895 12.777718 8.047484 8.791822 39 H 7.120379 9.736860 9.936240 5.870907 7.470495 40 H 4.915593 7.350727 8.112008 3.693072 5.618091 41 H 6.585805 4.512556 2.588095 2.256525 3.704498 42 H 8.827946 4.507057 2.584959 5.983988 6.025380 43 H 7.278160 2.555346 4.507364 5.757014 5.377797 44 H 4.105879 2.295229 6.118577 3.357970 2.080315 45 H 3.526895 3.832188 6.739248 2.715680 2.044150 46 H 4.207833 4.675078 5.556781 2.570019 5.122944 47 H 3.480956 4.404513 6.601876 3.911972 5.939083 48 H 4.616939 3.535660 4.887082 3.293610 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447643 6.414590 0.000000 9 N 9.190134 11.290102 7.630519 0.000000 10 C 1.319282 1.359562 5.732006 9.979129 0.000000 11 C 2.202630 1.318566 5.645611 11.345920 2.086793 12 C 2.430019 3.601009 3.344884 10.006681 3.469656 13 C 3.282662 4.356649 2.974062 10.027432 4.252445 14 C 4.606997 5.853981 2.479456 10.053554 5.703580 15 C 5.700234 6.844386 3.167972 10.355562 6.711068 16 C 4.724345 6.414006 1.300721 8.886791 5.983590 17 C 6.065154 8.057276 2.307928 7.753767 7.382731 18 C 5.265430 7.373970 1.381142 6.861435 6.570159 19 C 8.260903 10.415219 6.489956 1.157538 9.132927 20 C 5.649280 7.878207 2.466404 5.387166 6.875778 21 C 6.560159 8.810368 3.730929 4.830873 7.750915 22 C 7.282463 9.536640 4.876415 3.507834 8.368208 23 C 7.200745 9.415315 5.083659 2.596174 8.190206 24 C 6.378767 8.546065 4.250992 3.510431 7.362516 25 C 5.547757 7.735154 2.869658 4.834082 6.660978 26 C 3.987744 4.264527 4.440452 11.389581 4.582984 27 C 4.332515 4.299989 5.227951 11.612536 4.652975 28 C 5.402573 4.840032 6.576724 12.943873 5.477668 29 C 6.096978 5.319720 7.230970 14.001153 6.166657 30 C 5.857403 5.286998 6.687472 13.824771 6.113163 31 C 4.870274 4.779164 5.350009 12.580547 5.370569 32 H 2.098774 2.151100 6.358150 9.699238 1.080449 33 H 3.230766 2.148938 6.126404 12.281157 3.148186 34 H 3.150490 4.899655 2.014175 8.194370 4.260263 35 H 5.106707 6.113582 3.321532 10.946369 6.145227 36 H 6.940955 8.957873 3.350043 7.703747 8.247821 37 H 6.925742 9.130322 4.066798 5.637159 8.143843 38 H 8.114101 10.352559 5.836260 3.484154 9.172028 39 H 6.636998 8.692125 4.894429 3.489060 7.496801 40 H 5.131340 7.207488 2.519781 5.651058 6.214238 41 H 4.121584 4.356228 4.998768 10.840694 4.443321 42 H 7.034654 6.027889 8.306536 15.012979 6.976944 43 H 6.654319 5.975676 7.432188 14.712735 6.891120 44 H 3.260158 3.978140 4.038410 10.910255 4.128315 45 H 2.507685 4.192817 2.725423 9.139165 3.744964 46 H 5.566469 6.846304 2.972476 9.619768 6.560269 47 H 6.612982 7.848082 3.467500 10.532026 7.687562 48 H 6.029051 6.828491 4.172826 11.315012 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333028 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823535 3.914539 2.549997 1.534531 0.000000 16 C 5.431636 2.956356 2.519634 1.506445 2.483365 17 C 7.213157 4.762239 4.813504 3.913986 4.678839 18 C 6.667166 4.353034 4.272873 3.670877 4.347069 19 C 10.385636 8.933473 8.946985 8.926932 9.259662 20 C 7.386320 5.330561 5.292672 4.938320 5.478929 21 C 8.372716 6.360326 6.527324 6.144207 6.769045 22 C 9.256042 7.441134 7.598466 7.344077 7.883157 23 C 9.257012 7.635297 7.636877 7.540433 7.922650 24 C 8.374708 6.804493 6.617260 6.602959 6.862196 25 C 7.393650 5.607207 5.359690 5.239842 5.551429 26 C 3.205041 2.505160 1.524030 2.531366 3.009599 27 C 3.569671 3.563510 2.535950 3.625586 3.681187 28 C 4.204112 4.693594 3.806596 4.771749 4.692894 29 C 4.523417 5.049163 4.346903 5.122643 5.146816 30 C 4.235859 4.365413 3.842879 4.415225 4.688497 31 C 3.582363 3.090257 2.554043 3.111854 3.648929 32 H 3.129744 4.454817 5.178714 6.607731 7.554654 33 H 1.081590 2.861298 3.526454 4.816835 5.837204 34 H 4.286242 2.623736 1.931509 2.535165 3.104370 35 H 4.894160 2.767986 2.165904 1.093312 2.160812 36 H 8.138313 5.720063 5.871763 4.950026 5.679484 37 H 8.608168 6.503363 6.806563 6.303176 7.046143 38 H 10.094326 8.299877 8.557983 8.275950 8.865320 39 H 8.629085 7.271529 6.968763 7.084554 7.205292 40 H 6.840793 5.127800 4.648311 4.614644 4.772360 41 H 3.862411 3.811518 2.736678 3.877044 3.824730 42 H 5.346666 6.093769 5.429759 6.175058 6.117190 43 H 4.899801 5.042317 4.687669 5.084944 5.405492 44 H 2.747931 1.091580 2.187542 2.818089 4.240465 45 H 3.314352 1.091653 2.179216 2.761390 4.184375 46 H 5.982370 4.193080 2.765702 2.163124 1.091755 47 H 6.787216 4.713366 3.502533 2.171119 1.092226 48 H 5.787527 4.240469 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026193 2.502235 3.721930 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420837 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538873 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237172 5.763764 10.335492 6.785587 27 C 4.890112 7.258682 6.596399 10.621764 7.433171 28 C 6.140460 8.542993 7.946295 11.971166 8.814871 29 C 6.575292 8.973365 8.565770 12.989010 9.583413 30 C 5.852854 8.173786 7.947287 12.763674 9.096317 31 C 4.503862 6.808004 6.584598 11.500498 7.753966 32 H 6.773958 7.998854 7.095084 8.946338 7.191433 33 H 5.693396 7.603824 7.196350 11.290203 8.066524 34 H 2.520438 4.276887 3.260455 7.141395 3.854667 35 H 2.120298 4.255844 4.327320 9.806123 5.703012 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737755 2.724222 4.589512 2.159782 38 H 6.862663 5.071583 4.650639 2.671212 3.405930 39 H 6.184770 5.878039 4.636286 2.673148 3.405366 40 H 3.773061 4.023583 2.683427 4.600161 2.149240 41 H 4.929686 7.190514 6.351826 9.893569 7.003713 42 H 7.640947 10.040325 9.644301 14.015367 10.657397 43 H 6.484592 8.710038 8.627453 13.633660 9.850293 44 H 3.350859 5.077181 4.945559 9.820677 6.065248 45 H 2.564664 3.917663 3.498755 8.054162 4.423617 46 H 2.756095 4.794444 4.178850 8.560539 5.074266 47 H 2.696589 4.495707 4.397937 9.428099 5.583111 48 H 3.437421 5.712122 5.401743 10.235197 6.524659 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042894 9.093790 9.061950 7.971347 6.754715 27 C 8.751034 9.672312 9.444912 8.241353 7.146388 28 C 10.132834 11.058629 10.814643 9.593370 8.518170 29 C 10.859762 11.884552 11.769887 10.607410 9.452304 30 C 10.304333 11.425935 11.472118 10.405679 9.165767 31 C 8.940046 10.082323 10.183040 9.164735 7.896075 32 H 7.982303 8.432854 8.146267 7.365650 6.854208 33 H 9.077826 10.047894 10.109673 9.213111 8.150465 34 H 5.174327 6.057498 5.889039 4.773819 3.597117 35 H 6.796315 8.068476 8.396095 7.547150 6.170819 36 H 2.925985 4.245392 5.259719 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146542 1.083821 41 H 8.343137 9.149847 8.788602 7.530002 6.536105 42 H 11.939423 12.954799 12.814468 11.632896 10.497709 43 H 11.007511 12.181121 12.313514 11.296693 10.024905 44 H 7.008690 8.169657 8.492657 7.736744 6.502408 45 H 5.355993 6.449622 6.740513 6.029398 4.845780 46 H 6.431674 7.417035 7.286575 6.129650 4.898126 47 H 6.784153 7.936664 8.077226 7.109272 5.797320 48 H 7.829256 8.930241 8.921044 7.809558 6.527355 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485318 6.280364 7.059674 7.113787 33 H 3.026883 3.487302 3.855215 3.856307 3.435122 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739971 4.020298 4.968255 5.018362 4.062290 36 H 7.288005 8.332398 9.610028 10.006620 9.160423 37 H 8.325728 9.172189 10.535267 11.145508 10.466509 38 H 10.066375 10.689645 12.075841 12.870031 12.364828 39 H 8.212224 8.300835 9.605813 10.714736 10.652774 40 H 5.947401 6.223819 7.576526 8.563039 8.369548 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975058 4.899995 4.950436 4.019816 45 H 3.456556 4.470872 5.687098 6.109394 5.412456 46 H 3.350322 3.701513 4.811667 5.527899 5.299253 47 H 4.010480 4.736431 5.665492 5.999396 5.443901 48 H 2.669617 3.181066 3.946562 4.291774 3.922653 31 32 33 34 35 31 C 0.000000 32 H 6.409396 0.000000 33 H 2.986502 4.162658 0.000000 34 H 4.436317 4.886830 4.869232 0.000000 35 H 2.792342 7.124758 4.744675 3.536194 0.000000 36 H 7.799168 8.818247 8.532647 5.316190 5.198980 37 H 9.084525 8.445332 9.245037 5.701600 6.801162 38 H 11.008114 9.197433 10.888863 7.080200 8.937881 39 H 9.483474 7.405137 9.496062 5.052313 8.091734 40 H 7.155449 6.468626 7.561391 2.809055 5.629089 41 H 3.371487 5.128936 4.060111 3.180577 4.515075 42 H 3.388359 7.822329 4.617703 6.935595 6.025901 43 H 2.133850 7.911374 3.967269 6.558013 4.529556 44 H 2.788525 5.163079 2.713082 3.618777 2.592107 45 H 4.095021 4.590956 3.806556 2.511049 3.091578 46 H 4.293504 7.293226 6.157306 2.655553 3.062373 47 H 4.447099 8.529559 6.765455 3.931348 2.517696 48 H 3.119438 7.773440 5.643896 3.749581 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309653 0.000000 38 H 4.711933 2.466506 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267235 8.877245 10.190199 7.484656 5.566145 42 H 11.068930 12.228641 13.944423 11.701668 9.589282 43 H 9.644355 11.083476 13.086459 11.598441 9.273411 44 H 5.964910 7.004259 8.971384 8.266967 6.075170 45 H 4.825052 5.460614 7.270231 6.604188 4.538259 46 H 5.807117 6.867430 8.445354 6.357651 4.011037 47 H 5.388762 6.974130 8.871888 7.525398 5.128776 48 H 6.710631 8.108242 9.922764 8.076057 5.683302 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947208 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530330 6.492387 6.135794 4.755697 4.369869 47 H 4.901905 6.921624 6.028561 4.926376 4.844850 48 H 3.519746 5.195806 4.634677 4.446655 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367020 0.0722910 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927836378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000015 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1719. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1376 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1719. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 372. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000129 -0.000004298 -0.000002107 2 9 -0.000001167 -0.000001820 -0.000000551 3 9 0.000001974 0.000004344 0.000001508 4 8 0.000000707 0.000001253 0.000000431 5 7 -0.000002887 0.000001089 0.000001362 6 7 -0.000002941 0.000002012 0.000001950 7 7 -0.000004050 0.000003015 0.000002768 8 7 0.000000792 -0.000001395 -0.000001034 9 7 0.000001174 0.000001516 0.000000347 10 6 -0.000003699 0.000003319 0.000002814 11 6 -0.000003484 0.000001862 0.000002019 12 6 -0.000001954 -0.000000436 0.000000399 13 6 -0.000000064 0.000000080 -0.000000021 14 6 0.000000924 -0.000001565 -0.000000992 15 6 0.000002849 -0.000001138 -0.000001442 16 6 0.000000465 -0.000002119 -0.000001305 17 6 -0.000000032 -0.000003777 -0.000001902 18 6 0.000000371 -0.000002292 -0.000001120 19 6 0.000001111 0.000000886 0.000000155 20 6 0.000000599 -0.000001432 -0.000000893 21 6 -0.000000156 -0.000002229 -0.000001023 22 6 0.000000003 -0.000001459 -0.000000757 23 6 0.000000897 0.000000087 -0.000000218 24 6 0.000001609 0.000000900 -0.000000047 25 6 0.000001499 0.000000128 -0.000000405 26 6 0.000000249 0.000000651 0.000000198 27 6 0.000000996 0.000002251 0.000000818 28 6 0.000001176 0.000002789 0.000001071 29 6 0.000000612 0.000001877 0.000000685 30 6 -0.000000246 0.000000277 0.000000235 31 6 -0.000000343 -0.000000331 0.000000029 32 1 -0.000004044 0.000004181 0.000003330 33 1 -0.000003459 0.000001298 0.000001725 34 1 0.000000695 0.000000852 0.000000191 35 1 0.000000333 -0.000002476 -0.000001310 36 1 -0.000000251 -0.000004840 -0.000002306 37 1 -0.000000891 -0.000003423 -0.000001420 38 1 -0.000000576 -0.000002079 -0.000000847 39 1 0.000002319 0.000002112 0.000000313 40 1 0.000002027 0.000000749 -0.000000289 41 1 0.000001498 0.000003044 0.000001011 42 1 0.000000732 0.000002359 0.000000925 43 1 -0.000000730 -0.000000516 -0.000000043 44 1 -0.000002603 -0.000001257 0.000000168 45 1 -0.000002169 -0.000000835 0.000000285 46 1 0.000003415 -0.000000197 -0.000001173 47 1 0.000003486 -0.000002247 -0.000002199 48 1 0.000003105 -0.000000768 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004840 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000047 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= 5.32D-11 DEPred=-2.27D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.39005253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62256 0.37744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.293461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963186 7.935117 6.652489 2 9 0 -2.032112 10.792602 2.892852 3 9 0 2.331509 9.568295 -0.072477 4 8 0 1.107675 8.410867 4.417639 5 7 0 1.139621 11.153838 5.063912 6 7 0 2.169622 10.877873 5.888360 7 7 0 2.736021 12.511817 4.433119 8 7 0 -0.479094 7.355698 6.488461 9 7 0 3.707074 4.240243 12.055755 10 6 0 3.099868 11.716676 5.474163 11 6 0 1.497582 12.123450 4.200616 12 6 0 -0.086603 10.387375 5.130831 13 6 0 -0.046799 9.169954 4.171859 14 6 0 -1.327770 8.298851 4.358224 15 6 0 -1.293985 7.069448 3.440503 16 6 0 -1.458103 7.853043 5.791278 17 6 0 -2.195149 7.250749 8.028159 18 6 0 -0.874527 7.014089 7.766932 19 6 0 2.936006 4.712706 11.333170 20 6 0 0.108771 6.431316 8.698231 21 6 0 -0.140803 6.387402 10.075631 22 6 0 0.780796 5.822358 10.942781 23 6 0 1.975728 5.298488 10.436286 24 6 0 2.241180 5.346188 9.063906 25 6 0 1.310423 5.910295 8.204088 26 6 0 0.049441 9.668488 2.734893 27 6 0 1.164441 9.370387 1.952903 28 6 0 1.249227 9.868021 0.661418 29 6 0 0.262423 10.663494 0.101320 30 6 0 -0.854615 10.967681 0.872870 31 6 0 -0.938849 10.468384 2.161521 32 1 0 4.072649 11.761300 5.942218 33 1 0 0.829915 12.506542 3.440815 34 1 0 1.008732 8.009104 5.298363 35 1 0 -2.196736 8.914586 4.111036 36 1 0 -2.751952 7.043076 8.929602 37 1 0 -1.053469 6.814191 10.477911 38 1 0 0.587577 5.791336 12.009051 39 1 0 3.170309 4.940286 8.680053 40 1 0 1.505470 5.945667 7.138548 41 1 0 1.961413 8.760557 2.358331 42 1 0 0.373055 11.032158 -0.911270 43 1 0 -1.659537 11.585433 0.492351 44 1 0 -0.930250 11.037348 4.891370 45 1 0 -0.179699 10.045035 6.163229 46 1 0 -0.401068 6.477165 3.649856 47 1 0 -2.177347 6.448414 3.604660 48 1 0 -1.274233 7.375615 2.392144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813210 0.000000 3 F 8.713566 5.416022 0.000000 4 O 4.668276 4.225625 4.795681 0.000000 5 N 5.451309 3.860555 5.506090 2.818259 0.000000 6 N 5.965687 5.160902 6.105143 3.062168 1.347877 7 N 7.638897 5.297473 5.397068 4.412431 2.188721 8 N 2.556041 5.210814 7.472682 2.814163 4.367545 9 N 9.345574 12.642407 13.318195 9.082499 10.162455 10 C 7.242186 5.818444 5.997593 4.001681 2.080302 11 C 6.591833 3.992511 5.048126 3.739305 1.346685 12 C 4.074768 2.992953 5.795910 2.416925 1.447609 13 C 4.022893 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976946 5.884974 2.438743 3.838876 15 C 3.721890 3.834923 5.632892 2.919275 5.023957 16 C 1.735999 4.167898 7.189358 2.963320 4.262920 17 C 1.717763 6.240408 9.564620 5.028953 5.928032 18 C 2.540231 6.274857 8.846410 4.134958 5.338599 19 C 8.191043 11.527633 12.410920 8.052562 9.166176 20 C 3.985398 7.570114 9.576352 4.820777 6.047574 21 C 4.698848 8.635691 10.918539 6.137261 7.033899 22 C 6.073529 9.870012 11.737660 7.027425 7.944466 23 C 6.757352 10.156352 11.348653 6.831144 7.990408 24 C 6.293084 9.273961 10.065179 5.680218 7.137379 25 C 4.977057 7.951019 9.106322 4.542153 6.114297 26 C 5.237180 2.370959 3.619282 2.352255 2.969695 27 C 6.417430 3.622727 2.345928 2.645530 3.586041 28 C 7.574528 4.074474 1.341556 4.031443 4.587732 29 C 7.795281 3.615827 2.347506 4.941598 5.063322 30 C 6.859046 2.344670 3.606016 4.790957 4.645047 31 C 5.539330 1.354691 4.061545 3.675828 3.635073 32 H 8.040344 6.892395 6.634560 4.726607 3.121391 33 H 6.752806 3.380688 4.819886 4.219703 2.135455 34 H 4.197054 4.772953 5.746889 0.973076 3.156177 35 H 2.829450 2.244553 6.199525 3.356615 4.129589 36 H 2.454710 7.142791 10.642167 6.093059 6.854653 37 H 4.420108 8.620825 11.417261 6.629239 7.276920 38 H 6.774694 10.722897 12.777716 8.047482 8.791823 39 H 7.120379 9.736863 9.936238 5.870908 7.470502 40 H 4.915593 7.350728 8.112007 3.693074 5.618097 41 H 6.585805 4.512556 2.588095 2.256525 3.704498 42 H 8.827945 4.507057 2.584959 5.983988 6.025382 43 H 7.278159 2.555346 4.507364 5.757015 5.377799 44 H 4.105874 2.295229 6.118576 3.357970 2.080315 45 H 3.526887 3.832187 6.739248 2.715680 2.044150 46 H 4.207836 4.675079 5.556782 2.570019 5.122944 47 H 3.480961 4.404513 6.601877 3.911972 5.939083 48 H 4.616942 3.535660 4.887082 3.293609 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447644 6.414590 0.000000 9 N 9.190139 11.290105 7.630519 0.000000 10 C 1.319282 1.359562 5.732006 9.979133 0.000000 11 C 2.202630 1.318566 5.645612 11.345925 2.086793 12 C 2.430019 3.601009 3.344887 10.006687 3.469656 13 C 3.282663 4.356649 2.974063 10.027434 4.252445 14 C 4.606997 5.853981 2.479455 10.053554 5.703580 15 C 5.700235 6.844386 3.167970 10.355556 6.711068 16 C 4.724342 6.414004 1.300721 8.886791 5.983587 17 C 6.065146 8.057269 2.307928 7.753767 7.382723 18 C 5.265426 7.373967 1.381142 6.861435 6.570155 19 C 8.260908 10.415222 6.489956 1.157538 9.132930 20 C 5.649279 7.878205 2.466404 5.387166 6.875776 21 C 6.560155 8.810365 3.730929 4.830873 7.750911 22 C 7.282461 9.536638 4.876415 3.507834 8.368205 23 C 7.200748 9.415317 5.083659 2.596174 8.190208 24 C 6.378773 8.546069 4.250992 3.510431 7.362520 25 C 5.547761 7.735156 2.869658 4.834082 6.660980 26 C 3.987748 4.264529 4.440452 11.389582 4.582988 27 C 4.332519 4.299990 5.227950 11.612536 4.652979 28 C 5.402577 4.840035 6.576723 12.943872 5.477673 29 C 6.096982 5.319724 7.230970 14.001153 6.166662 30 C 5.857406 5.287002 6.687473 13.824773 6.113168 31 C 4.870277 4.779167 5.350009 12.580549 5.370573 32 H 2.098774 2.151100 6.358150 9.699241 1.080449 33 H 3.230766 2.148938 6.126405 12.281161 3.148186 34 H 3.150492 4.899653 2.014174 8.194371 4.260263 35 H 5.106707 6.113583 3.321532 10.946370 6.145228 36 H 6.940945 8.957865 3.350043 7.703747 8.247811 37 H 6.925735 9.130317 4.066799 5.637159 8.143835 38 H 8.114098 10.352557 5.836260 3.484154 9.172024 39 H 6.637007 8.692131 4.894429 3.489060 7.496809 40 H 5.131347 7.207491 2.519781 5.651058 6.214243 41 H 4.121588 4.356228 4.998767 10.840692 4.443324 42 H 7.034659 6.027893 8.306536 15.012979 6.976950 43 H 6.654322 5.975681 7.432189 14.712737 6.891125 44 H 3.260158 3.978140 4.038414 10.910262 4.128315 45 H 2.507684 4.192817 2.725426 9.139173 3.744963 46 H 5.566469 6.846303 2.972472 9.619761 6.560268 47 H 6.612982 7.848082 3.467497 10.532020 7.687562 48 H 6.029053 6.828491 4.172824 11.315006 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333028 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823535 3.914539 2.549997 1.534531 0.000000 16 C 5.431635 2.956356 2.519634 1.506445 2.483365 17 C 7.213152 4.762236 4.813503 3.913986 4.678841 18 C 6.667165 4.353035 4.272873 3.670877 4.347067 19 C 10.385640 8.933479 8.946986 8.926931 9.259657 20 C 7.386320 5.330564 5.292672 4.938319 5.478926 21 C 8.372715 6.360327 6.527324 6.144207 6.769042 22 C 9.256043 7.441137 7.598467 7.344077 7.883154 23 C 9.257015 7.635302 7.636879 7.540433 7.922645 24 C 8.374712 6.804499 6.617261 6.602958 6.862191 25 C 7.393653 5.607212 5.359692 5.239841 5.551424 26 C 3.205042 2.505160 1.524030 2.531367 3.009599 27 C 3.569671 3.563510 2.535950 3.625586 3.681187 28 C 4.204112 4.693594 3.806596 4.771749 4.692895 29 C 4.523419 5.049163 4.346903 5.122644 5.146816 30 C 4.235862 4.365413 3.842879 4.415226 4.688497 31 C 3.582366 3.090257 2.554043 3.111854 3.648930 32 H 3.129744 4.454817 5.178715 6.607731 7.554655 33 H 1.081590 2.861299 3.526453 4.816835 5.837203 34 H 4.286242 2.623738 1.931509 2.535164 3.104368 35 H 4.894161 2.767986 2.165904 1.093312 2.160812 36 H 8.138307 5.720059 5.871761 4.950026 5.679486 37 H 8.608166 6.503363 6.806563 6.303176 7.046142 38 H 10.094327 8.299879 8.557983 8.275950 8.865317 39 H 8.629091 7.271536 6.968765 7.084553 7.205285 40 H 6.840797 5.127806 4.648313 4.614643 4.772354 41 H 3.862410 3.811518 2.736678 3.877044 3.824730 42 H 5.346668 6.093769 5.429759 6.175058 6.117191 43 H 4.899805 5.042317 4.687669 5.084944 5.405492 44 H 2.747932 1.091580 2.187542 2.818090 4.240466 45 H 3.314352 1.091653 2.179216 2.761389 4.184374 46 H 5.982370 4.193080 2.765703 2.163124 1.091755 47 H 6.787216 4.713366 3.502532 2.171119 1.092226 48 H 5.787527 4.240469 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026193 2.502235 3.721930 1.400517 22 C 5.972800 4.403586 3.774432 2.455334 2.420837 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237171 5.763763 10.335492 6.785587 27 C 4.890112 7.258681 6.596398 10.621763 7.433171 28 C 6.140459 8.542992 7.946294 11.971165 8.814870 29 C 6.575292 8.973364 8.565770 12.989010 9.583413 30 C 5.852854 8.173786 7.947287 12.763675 9.096317 31 C 4.503862 6.808003 6.584598 11.500499 7.753967 32 H 6.773955 7.998844 7.095079 8.946340 7.191430 33 H 5.693396 7.603821 7.196350 11.290207 8.066526 34 H 2.520436 4.276885 3.260453 7.141395 3.854666 35 H 2.120298 4.255844 4.327320 9.806124 5.703012 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737755 2.724222 4.589512 2.159782 38 H 6.862663 5.071583 4.650639 2.671212 3.405930 39 H 6.184770 5.878039 4.636286 2.673148 3.405366 40 H 3.773061 4.023584 2.683426 4.600161 2.149240 41 H 4.929686 7.190513 6.351825 9.893567 7.003712 42 H 7.640947 10.040325 9.644301 14.015367 10.657396 43 H 6.484592 8.710038 8.627453 13.633662 9.850294 44 H 3.350860 5.077179 4.945561 9.820684 6.065252 45 H 2.564663 3.917657 3.498755 8.054170 4.423620 46 H 2.756094 4.794445 4.178848 8.560532 5.074261 47 H 2.696589 4.495710 4.397935 9.428093 5.583108 48 H 3.437421 5.712123 5.401742 10.235192 6.524656 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042894 9.093790 9.061950 7.971348 6.754715 27 C 8.751033 9.672311 9.444911 8.241353 7.146388 28 C 10.132833 11.058628 10.814642 9.593369 8.518169 29 C 10.859762 11.884552 11.769887 10.607410 9.452304 30 C 10.304334 11.425936 11.472119 10.405680 9.165767 31 C 8.940047 10.082325 10.183042 9.164736 7.896076 32 H 7.982297 8.432850 8.146267 7.365654 6.854211 33 H 9.077827 10.047896 10.109676 9.213114 8.150468 34 H 5.174325 6.057497 5.889039 4.773820 3.597118 35 H 6.796316 8.068476 8.396095 7.547150 6.170818 36 H 2.925985 4.245392 5.259719 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146542 1.083821 41 H 8.343135 9.149845 8.788600 7.530001 6.536104 42 H 11.939423 12.954798 12.814467 11.632896 10.497709 43 H 11.007512 12.181122 12.313516 11.296694 10.024905 44 H 7.008694 8.169662 8.492663 7.736751 6.502414 45 H 5.355996 6.449626 6.740519 6.029406 4.845787 46 H 6.431671 7.417030 7.286569 6.129643 4.898119 47 H 6.784151 7.936661 8.077220 7.109265 5.797314 48 H 7.829253 8.930238 8.921039 7.809552 6.527350 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554547 5.485323 6.280371 7.059680 7.113793 33 H 3.026882 3.487299 3.855212 3.856307 3.435124 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739972 4.020298 4.968255 5.018362 4.062290 36 H 7.288004 8.332397 9.610027 10.006619 9.160422 37 H 8.325728 9.172188 10.535266 11.145508 10.466510 38 H 10.066375 10.689644 12.075840 12.870031 12.364829 39 H 8.212225 8.300834 9.605813 10.714736 10.652775 40 H 5.947402 6.223819 7.576525 8.563039 8.369549 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019815 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350322 3.701514 4.811667 5.527900 5.299253 47 H 4.010480 4.736431 5.665492 5.999397 5.443902 48 H 2.669617 3.181066 3.946562 4.291775 3.922653 31 32 33 34 35 31 C 0.000000 32 H 6.409400 0.000000 33 H 2.986504 4.162658 0.000000 34 H 4.436317 4.886830 4.869231 0.000000 35 H 2.792343 7.124759 4.744677 3.536194 0.000000 36 H 7.799167 8.818235 8.532644 5.316188 5.198980 37 H 9.084526 8.445323 9.245037 5.701597 6.801163 38 H 11.008116 9.197426 10.888865 7.080198 8.937882 39 H 9.483476 7.405146 9.496067 5.052315 8.091733 40 H 7.155450 6.468632 7.561394 2.809057 5.629088 41 H 3.371487 5.128940 4.060107 3.180577 4.515075 42 H 3.388359 7.822336 4.617703 6.935595 6.025902 43 H 2.133850 7.911380 3.967273 6.558013 4.529556 44 H 2.788525 5.163079 2.713083 3.618779 2.592108 45 H 4.095021 4.590955 3.806556 2.511051 3.091577 46 H 4.293505 7.293226 6.157305 2.655550 3.062373 47 H 4.447099 8.529559 6.765455 3.931346 2.517696 48 H 3.119438 7.773442 5.643896 3.749579 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309653 0.000000 38 H 4.711933 2.466506 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267234 8.877243 10.190196 7.484656 5.566145 42 H 11.068930 12.228641 13.944423 11.701667 9.589282 43 H 9.644354 11.083477 13.086460 11.598442 9.273411 44 H 5.964907 7.004261 8.971389 8.266975 6.075175 45 H 4.825046 5.460615 7.270234 6.604197 4.538266 46 H 5.807119 6.867427 8.445350 6.357643 4.011029 47 H 5.388766 6.974129 8.871885 7.525390 5.128768 48 H 6.710633 8.108241 9.922761 8.076050 5.683296 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492618 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530330 6.492388 6.135795 4.755698 4.369868 47 H 4.901905 6.921624 6.028561 4.926377 4.844848 48 H 3.519746 5.195807 4.634678 4.446656 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367020 0.0722909 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927733690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3271. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2095 288. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000237 -0.000004296 -0.000002100 2 9 -0.000001162 -0.000001823 -0.000000543 3 9 0.000001986 0.000004331 0.000001480 4 8 0.000000697 0.000001261 0.000000381 5 7 -0.000002941 0.000001134 0.000001373 6 7 -0.000002904 0.000001895 0.000001914 7 7 -0.000004104 0.000003135 0.000002869 8 7 0.000000845 -0.000001235 -0.000001127 9 7 0.000001190 0.000001549 0.000000375 10 6 -0.000003682 0.000003277 0.000002692 11 6 -0.000003430 0.000001843 0.000001975 12 6 -0.000002030 -0.000000417 0.000000447 13 6 -0.000000027 0.000000095 -0.000000056 14 6 0.000000913 -0.000001528 -0.000000941 15 6 0.000002842 -0.000001147 -0.000001468 16 6 0.000000343 -0.000002163 -0.000001390 17 6 -0.000000126 -0.000003875 -0.000001962 18 6 0.000000294 -0.000002291 -0.000000935 19 6 0.000001011 0.000000916 0.000000041 20 6 0.000000607 -0.000001438 -0.000000897 21 6 -0.000000161 -0.000002266 -0.000000930 22 6 0.000000075 -0.000001508 -0.000000772 23 6 0.000000907 0.000000095 -0.000000185 24 6 0.000001625 0.000000908 0.000000043 25 6 0.000001573 0.000000101 -0.000000412 26 6 0.000000299 0.000000679 0.000000187 27 6 0.000000910 0.000002267 0.000000855 28 6 0.000001191 0.000002760 0.000001108 29 6 0.000000611 0.000001878 0.000000672 30 6 -0.000000269 0.000000309 0.000000247 31 6 -0.000000263 -0.000000378 0.000000083 32 1 -0.000004054 0.000004162 0.000003317 33 1 -0.000003465 0.000001298 0.000001759 34 1 0.000000725 0.000000849 0.000000202 35 1 0.000000353 -0.000002494 -0.000001298 36 1 -0.000000244 -0.000004868 -0.000002311 37 1 -0.000000906 -0.000003433 -0.000001428 38 1 -0.000000587 -0.000002079 -0.000000878 39 1 0.000002317 0.000002140 0.000000307 40 1 0.000002032 0.000000763 -0.000000318 41 1 0.000001489 0.000003034 0.000000995 42 1 0.000000736 0.000002371 0.000000910 43 1 -0.000000731 -0.000000494 -0.000000045 44 1 -0.000002555 -0.000001276 0.000000201 45 1 -0.000002168 -0.000000820 0.000000267 46 1 0.000003409 -0.000000200 -0.000001178 47 1 0.000003488 -0.000002248 -0.000002203 48 1 0.000003100 -0.000000771 -0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004868 RMS 0.000001838 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 0.000000042 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= -5.18D-11 DEPred=-5.29D-12 R= 9.79D+00 Trust test= 9.79D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.24197996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 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1.98747 A40 2.13287 0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A50 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 -0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 -0.00000 0.00000 -0.00000 -0.00000 3.12151 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18402 0.00000 0.00000 -0.00001 -0.00001 1.18401 D6 -0.93947 -0.00000 0.00000 -0.00001 -0.00001 -0.93948 D7 -3.03589 -0.00000 0.00000 -0.00001 -0.00001 -3.03590 D8 0.00764 0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13952 D30 0.92731 0.00000 0.00000 0.00001 0.00001 0.92732 D31 3.05654 0.00000 0.00000 0.00001 0.00001 3.05655 D32 -1.11111 0.00000 0.00000 0.00001 0.00001 -1.11110 D33 3.05129 -0.00000 0.00000 0.00001 0.00001 3.05130 D34 -1.10266 0.00000 0.00000 0.00001 0.00001 -1.10265 D35 1.01287 0.00000 0.00000 0.00001 0.00001 1.01288 D36 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12671 D37 1.00252 0.00000 0.00000 0.00001 0.00001 1.00253 D38 3.11806 0.00000 0.00000 0.00001 0.00001 3.11806 D39 -0.99908 0.00000 0.00000 0.00000 0.00000 -0.99908 D40 1.12395 0.00000 0.00000 0.00000 0.00000 1.12396 D41 -3.09484 0.00000 0.00000 0.00000 0.00000 -3.09484 D42 -3.11886 0.00000 0.00000 0.00000 0.00000 -3.11886 D43 -0.99583 0.00000 0.00000 0.00000 0.00000 -0.99583 D44 1.06856 0.00000 0.00000 0.00000 0.00000 1.06856 D45 1.06098 0.00000 0.00000 0.00000 0.00000 1.06098 D46 -3.09918 0.00000 0.00000 0.00000 0.00000 -3.09918 D47 -1.03479 0.00000 0.00000 0.00000 0.00000 -1.03479 D48 -0.02885 0.00000 0.00000 -0.00000 -0.00000 -0.02885 D49 -3.13453 0.00000 0.00000 -0.00000 -0.00000 -3.13453 D50 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04105 D51 -1.06463 -0.00000 0.00000 -0.00000 -0.00000 -1.06463 D52 -2.12895 0.00000 0.00000 -0.00000 -0.00000 -2.12895 D53 1.04855 0.00000 0.00000 -0.00000 -0.00000 1.04855 D54 1.01112 0.00000 0.00000 -0.00000 -0.00000 1.01112 D55 3.10624 0.00000 0.00000 0.00000 0.00000 3.10624 D56 -1.08155 0.00000 0.00000 -0.00000 -0.00000 -1.08155 D57 -1.12194 -0.00000 0.00000 -0.00000 -0.00000 -1.12194 D58 0.97317 -0.00000 0.00000 -0.00000 -0.00000 0.97317 D59 3.06857 -0.00000 0.00000 -0.00000 -0.00000 3.06857 D60 3.09275 0.00000 0.00000 -0.00000 -0.00000 3.09275 D61 -1.09532 0.00000 0.00000 -0.00000 -0.00000 -1.09532 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.35206 0.00000 0.00000 0.00002 0.00002 2.35208 D64 -0.81072 0.00000 0.00000 0.00002 0.00002 -0.81070 D65 -1.79301 0.00000 0.00000 0.00002 0.00002 -1.79299 D66 1.32739 0.00000 0.00000 0.00002 0.00002 1.32741 D67 0.28889 0.00000 0.00000 0.00002 0.00002 0.28891 D68 -2.87389 0.00000 0.00000 0.00002 0.00002 -2.87388 D69 -0.01245 -0.00000 0.00000 -0.00000 -0.00000 -0.01245 D70 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D71 3.10279 0.00000 0.00000 0.00000 0.00000 3.10279 D72 -0.02355 -0.00000 0.00000 -0.00000 -0.00000 -0.02355 D73 2.85488 0.00000 0.00000 -0.00000 -0.00000 2.85488 D74 -0.28882 0.00000 0.00000 -0.00000 -0.00000 -0.28883 D75 -0.30268 0.00000 0.00000 -0.00000 -0.00000 -0.30268 D76 2.83680 0.00000 0.00000 -0.00000 -0.00000 2.83680 D77 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D78 -0.03483 0.00000 0.00000 0.00000 0.00000 -0.03483 D79 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01257 D80 3.10886 -0.00000 0.00000 -0.00000 -0.00000 3.10886 D81 -3.13033 -0.00000 0.00000 -0.00000 -0.00000 -3.13033 D82 0.00431 -0.00000 0.00000 -0.00000 -0.00000 0.00431 D83 0.00919 -0.00000 0.00000 -0.00000 -0.00000 0.00919 D84 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11464 0.00000 0.00000 0.00000 0.00000 -3.11464 D88 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D89 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D90 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D91 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D92 -3.12979 0.00000 0.00000 0.00000 0.00000 -3.12978 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D96 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.928547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963195 7.935091 6.652478 2 9 0 -2.032106 10.792612 2.892864 3 9 0 2.331503 9.568297 -0.072481 4 8 0 1.107673 8.410853 4.417632 5 7 0 1.139632 11.153828 5.063910 6 7 0 2.169644 10.877851 5.888340 7 7 0 2.736022 12.511816 4.433113 8 7 0 -0.479096 7.355699 6.488461 9 7 0 3.707077 4.240277 12.055770 10 6 0 3.099884 11.716659 5.474141 11 6 0 1.497581 12.123451 4.200622 12 6 0 -0.086593 10.387364 5.130837 13 6 0 -0.046797 9.169948 4.171859 14 6 0 -1.327772 8.298851 4.358223 15 6 0 -1.293995 7.069451 3.440497 16 6 0 -1.458107 7.853037 5.791275 17 6 0 -2.195158 7.250724 8.028149 18 6 0 -0.874533 7.014079 7.766929 19 6 0 2.936008 4.712732 11.333182 20 6 0 0.108768 6.431315 8.698231 21 6 0 -0.140813 6.387396 10.075630 22 6 0 0.780788 5.822361 10.942784 23 6 0 1.975728 5.298504 10.436294 24 6 0 2.241186 5.346209 9.063914 25 6 0 1.310427 5.910307 8.204093 26 6 0 0.049441 9.668488 2.734895 27 6 0 1.164438 9.370386 1.952901 28 6 0 1.249224 9.868025 0.661418 29 6 0 0.262422 10.663505 0.101326 30 6 0 -0.854613 10.967694 0.872880 31 6 0 -0.938845 10.468393 2.161529 32 1 0 4.072672 11.761277 5.942183 33 1 0 0.829903 12.506552 3.440836 34 1 0 1.008734 8.009093 5.298357 35 1 0 -2.196735 8.914590 4.111038 36 1 0 -2.751964 7.043040 8.929588 37 1 0 -1.053484 6.814176 10.477906 38 1 0 0.587565 5.791336 12.009053 39 1 0 3.170321 4.940317 8.680066 40 1 0 1.505479 5.945683 7.138554 41 1 0 1.961408 8.760549 2.358324 42 1 0 0.373053 11.032173 -0.911263 43 1 0 -1.659533 11.585452 0.492367 44 1 0 -0.930240 11.037340 4.891385 45 1 0 -0.179681 10.045021 6.163234 46 1 0 -0.401081 6.477163 3.649845 47 1 0 -2.177360 6.448421 3.604653 48 1 0 -1.274243 7.375622 2.392138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813217 0.000000 3 F 8.713567 5.416022 0.000000 4 O 4.668282 4.225625 4.795680 0.000000 5 N 5.451330 3.860549 5.506085 2.818263 0.000000 6 N 5.965717 5.160896 6.105122 3.062163 1.347877 7 N 7.638918 5.297459 5.397065 4.412443 2.188721 8 N 2.556041 5.210809 7.472684 2.814164 4.367540 9 N 9.345573 12.642396 13.318201 9.082498 10.162434 10 C 7.242214 5.818434 5.997573 4.001683 2.080302 11 C 6.591849 3.992499 5.048133 3.739318 1.346685 12 C 4.074785 2.992953 5.795910 2.416925 1.447609 13 C 4.022900 2.865365 4.881537 1.403364 2.477730 14 C 2.840869 2.976946 5.884974 2.438743 3.838876 15 C 3.721879 3.834924 5.632892 2.919274 5.023957 16 C 1.735999 4.167897 7.189359 2.963322 4.262924 17 C 1.717763 6.240410 9.564623 5.028959 5.928048 18 C 2.540231 6.274854 8.846413 4.134961 5.338603 19 C 8.191043 11.527622 12.410925 8.052561 9.166158 20 C 3.985398 7.570108 9.576356 4.820779 6.047569 21 C 4.698848 8.635685 10.918545 6.137266 7.033900 22 C 6.073529 9.870004 11.737666 7.027429 7.944461 23 C 6.757352 10.156343 11.348658 6.831144 7.990393 24 C 6.293084 9.273952 10.065182 5.680215 7.137359 25 C 4.977058 7.951012 9.106325 4.542150 6.114281 26 C 5.237184 2.370959 3.619282 2.352255 2.969690 27 C 6.417433 3.622727 2.345928 2.645529 3.586036 28 C 7.574530 4.074474 1.341556 4.031442 4.587726 29 C 7.795283 3.615827 2.347506 4.941597 5.063314 30 C 6.859049 2.344670 3.606016 4.790956 4.645039 31 C 5.539335 1.354691 4.061545 3.675827 3.635066 32 H 8.040375 6.892384 6.634531 4.726607 3.121391 33 H 6.752814 3.380674 4.819911 4.219720 2.135454 34 H 4.197063 4.772953 5.746888 0.973076 3.156177 35 H 2.829452 2.244553 6.199524 3.356615 4.129588 36 H 2.454710 7.142795 10.642170 6.093066 6.854674 37 H 4.420107 8.620819 11.417267 6.629246 7.276929 38 H 6.774693 10.722888 12.777723 8.047487 8.791820 39 H 7.120379 9.736853 9.936241 5.870901 7.470475 40 H 4.915594 7.350722 8.112008 3.693066 5.618075 41 H 6.585807 4.512556 2.588095 2.256524 3.704496 42 H 8.827947 4.507057 2.584959 5.983987 6.025374 43 H 7.278162 2.555346 4.507364 5.757014 5.377791 44 H 4.105886 2.295231 6.118579 3.357970 2.080314 45 H 3.526913 3.832191 6.739246 2.715679 2.044151 46 H 4.207825 4.675080 5.556782 2.570018 5.122945 47 H 3.480943 4.404514 6.601877 3.911971 5.939084 48 H 4.616932 3.535662 4.887082 3.293608 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447642 6.414591 0.000000 9 N 9.190119 11.290093 7.630520 0.000000 10 C 1.319282 1.359562 5.732008 9.979119 0.000000 11 C 2.202630 1.318566 5.645609 11.345909 2.086793 12 C 2.430019 3.601009 3.344876 10.006663 3.469657 13 C 3.282659 4.356652 2.974059 10.027427 4.252443 14 C 4.606997 5.853982 2.479456 10.053555 5.703580 15 C 5.700232 6.844389 3.167978 10.355572 6.711068 16 C 4.724352 6.414011 1.300721 8.886791 5.983597 17 C 6.065174 8.057289 2.307928 7.753767 7.382751 18 C 5.265439 7.373977 1.381142 6.861435 6.570169 19 C 8.260891 10.415213 6.489956 1.157538 9.132920 20 C 5.649282 7.878210 2.466405 5.387165 6.875784 21 C 6.560168 8.810374 3.730929 4.830873 7.750927 22 C 7.282466 9.536643 4.876415 3.507834 8.368214 23 C 7.200737 9.415312 5.083660 2.596174 8.190202 24 C 6.378751 8.546058 4.250993 3.510431 7.362505 25 C 5.547744 7.735149 2.869659 4.834082 6.660970 26 C 3.987735 4.264525 4.440450 11.389578 4.582976 27 C 4.332501 4.299989 5.227951 11.612536 4.652964 28 C 5.402558 4.840029 6.576724 12.943873 5.477653 29 C 6.096964 5.319711 7.230969 14.001152 6.166641 30 C 5.857391 5.286986 6.687471 13.824767 6.113149 31 C 4.870265 4.779155 5.350006 12.580542 5.370559 32 H 2.098774 2.151100 6.358154 9.699230 1.080449 33 H 3.230766 2.148938 6.126400 12.281145 3.148186 34 H 3.150487 4.899661 2.014177 8.194368 4.260265 35 H 5.106708 6.113580 3.321531 10.946368 6.145227 36 H 6.940979 8.957890 3.350043 7.703746 8.247846 37 H 6.925759 9.130333 4.066798 5.637159 8.143862 38 H 8.114108 10.352564 5.836260 3.484153 9.172038 39 H 6.636973 8.692112 4.894430 3.489060 7.496782 40 H 5.131320 7.207479 2.519783 5.651058 6.214223 41 H 4.121570 4.356234 4.998769 10.840696 4.443313 42 H 7.034639 6.027878 8.306535 15.012978 6.976927 43 H 6.654308 5.975662 7.432186 14.712729 6.891106 44 H 3.260160 3.978137 4.038398 10.910234 4.128315 45 H 2.507689 4.192818 2.725412 9.139143 3.744966 46 H 5.566466 6.846310 2.972483 9.619782 6.560269 47 H 6.612982 7.848084 3.467507 10.532041 7.687563 48 H 6.029046 6.828491 4.172831 11.315022 6.890307 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333032 1.550266 0.000000 14 C 4.757628 2.549382 1.560269 0.000000 15 C 5.823538 3.914540 2.549997 1.534531 0.000000 16 C 5.431638 2.956356 2.519635 1.506445 2.483364 17 C 7.213165 4.762245 4.813507 3.913986 4.678836 18 C 6.667168 4.353031 4.272873 3.670877 4.347071 19 C 10.385626 8.933457 8.946980 8.926933 9.259672 20 C 7.386318 5.330553 5.292670 4.938320 5.478935 21 C 8.372716 6.360319 6.527323 6.144207 6.769049 22 C 9.256039 7.441124 7.598464 7.344077 7.883163 23 C 9.257004 7.635283 7.636873 7.540434 7.922659 24 C 8.374698 6.804476 6.617254 6.602961 6.862207 25 C 7.393643 5.607193 5.359686 5.239843 5.551439 26 C 3.205043 2.505160 1.524030 2.531367 3.009600 27 C 3.569678 3.563509 2.535949 3.625586 3.681187 28 C 4.204116 4.693594 3.806596 4.771748 4.692895 29 C 4.523415 5.049163 4.346903 5.122643 5.146817 30 C 4.235853 4.365413 3.842879 4.415225 4.688498 31 C 3.582358 3.090257 2.554043 3.111854 3.648931 32 H 3.129744 4.454817 5.178711 6.607732 7.554653 33 H 1.081590 2.861298 3.526460 4.816836 5.837210 34 H 4.286249 2.623733 1.931509 2.535167 3.104373 35 H 4.894158 2.767987 2.165904 1.093312 2.160811 36 H 8.138324 5.720071 5.871767 4.950026 5.679479 37 H 8.608172 6.503361 6.806564 6.303175 7.046144 38 H 10.094325 8.299868 8.557981 8.275950 8.865325 39 H 8.629072 7.271509 6.968756 7.084555 7.205305 40 H 6.840784 5.127783 4.648304 4.614646 4.772372 41 H 3.862422 3.811517 2.736677 3.877044 3.824730 42 H 5.346664 6.093769 5.429759 6.175058 6.117192 43 H 4.899793 5.042317 4.687669 5.084944 5.405493 44 H 2.747927 1.091580 2.187542 2.818087 4.240464 45 H 3.314350 1.091653 2.179216 2.761392 4.184377 46 H 5.982377 4.193080 2.765702 2.163124 1.091755 47 H 6.787218 4.713366 3.502532 2.171119 1.092226 48 H 5.787530 4.240469 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224324 1.366853 0.000000 19 C 7.738378 6.610107 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721930 1.400517 22 C 5.972800 4.403586 3.774432 2.455333 2.420837 23 C 6.316095 5.196789 4.265290 1.438636 2.790997 24 C 5.538874 4.937726 3.764527 2.456348 2.420411 25 C 4.154596 3.757234 2.486660 3.723963 1.399860 26 C 3.861350 6.237175 5.763764 10.335488 6.785586 27 C 4.890113 7.258684 6.596400 10.621764 7.433172 28 C 6.140460 8.542995 7.946296 11.971166 8.814872 29 C 6.575292 8.973366 8.565771 12.989009 9.583413 30 C 5.852854 8.173788 7.947287 12.763670 9.096315 31 C 4.503862 6.808006 6.584597 11.500493 7.753964 32 H 6.773966 7.998877 7.095098 8.946333 7.191442 33 H 5.693396 7.603826 7.196349 11.290192 8.066520 34 H 2.520441 4.276893 3.260459 7.141393 3.854668 35 H 2.120298 4.255844 4.327320 9.806122 5.703011 36 H 3.489866 1.079702 2.208475 6.600047 2.934539 37 H 4.817413 2.737755 2.724222 4.589512 2.159782 38 H 6.862663 5.071583 4.650639 2.671212 3.405930 39 H 6.184771 5.878039 4.636287 2.673148 3.405366 40 H 3.773063 4.023584 2.683427 4.600161 2.149240 41 H 4.929687 7.190517 6.351828 9.893571 7.003715 42 H 7.640947 10.040327 9.644302 14.015367 10.657397 43 H 6.484591 8.710039 8.627452 13.633655 9.850291 44 H 3.350855 5.077181 4.945552 9.820656 6.065235 45 H 2.564667 3.917672 3.498752 8.054141 4.423605 46 H 2.756095 4.794440 4.178853 8.560551 5.074273 47 H 2.696589 4.495701 4.397939 9.428113 5.583119 48 H 3.437421 5.712119 5.401745 10.235207 6.524664 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407386 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042894 9.093789 9.061947 7.971344 6.754712 27 C 8.751036 9.672314 9.444912 8.241353 7.146388 28 C 10.132836 11.058630 10.814644 9.593370 8.518170 29 C 10.859763 11.884552 11.769886 10.607409 9.452303 30 C 10.304331 11.425933 11.472115 10.405676 9.165765 31 C 8.940044 10.082320 10.183036 9.164730 7.896072 32 H 7.982320 8.432866 8.146266 7.365640 6.854202 33 H 9.077822 10.047888 10.109664 9.213102 8.150459 34 H 5.174331 6.057501 5.889038 4.773815 3.597113 35 H 6.796314 8.068474 8.396094 7.547150 6.170819 36 H 2.925986 4.245392 5.259719 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343141 9.149850 8.788604 7.530003 6.536105 42 H 11.939423 12.954799 12.814467 11.632896 10.497709 43 H 11.007508 12.181117 12.313510 11.296689 10.024902 44 H 7.008678 8.169642 8.492639 7.736725 6.502391 45 H 5.355985 6.449609 6.740494 6.029376 4.845760 46 H 6.431680 7.417044 7.286587 6.129664 4.898138 47 H 6.784158 7.936672 8.077238 7.109287 5.797334 48 H 7.829259 8.930247 8.921052 7.809568 6.527364 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554533 5.485303 6.280345 7.059654 7.113770 33 H 3.026893 3.487320 3.855233 3.856317 3.435123 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968254 5.018361 4.062289 36 H 7.288008 8.332401 9.610030 10.006622 9.160425 37 H 8.325729 9.172192 10.535269 11.145508 10.466508 38 H 10.066374 10.689647 12.075843 12.870031 12.364825 39 H 8.212219 8.300833 9.605812 10.714735 10.652770 40 H 5.947398 6.223817 7.576525 8.563038 8.369546 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975060 4.899998 4.950440 4.019819 45 H 3.456556 4.470871 5.687097 6.109394 5.412458 46 H 3.350323 3.701514 4.811668 5.527901 5.299254 47 H 4.010481 4.736431 5.665492 5.999397 5.443902 48 H 2.669618 3.181066 3.946562 4.291775 3.922654 31 32 33 34 35 31 C 0.000000 32 H 6.409383 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436317 4.886830 4.869241 0.000000 35 H 2.792342 7.124758 4.744671 3.536196 0.000000 36 H 7.799170 8.818277 8.532651 5.316196 5.198980 37 H 9.084524 8.445358 9.245034 5.701606 6.801160 38 H 11.008111 9.197450 10.888857 7.080203 8.937879 39 H 9.483469 7.405116 9.496052 5.052307 8.091734 40 H 7.155446 6.468611 7.561384 2.809047 5.629090 41 H 3.371487 5.128922 4.060132 3.180577 4.515074 42 H 3.388359 7.822307 4.617713 6.935595 6.025901 43 H 2.133850 7.911357 3.967264 6.558013 4.529556 44 H 2.788528 5.163080 2.713076 3.618774 2.592106 45 H 4.095023 4.590959 3.806553 2.511044 3.091583 46 H 4.293506 7.293225 6.157316 2.655556 3.062373 47 H 4.447100 8.529559 6.765458 3.931352 2.517696 48 H 3.119439 7.773435 5.643903 3.749584 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711934 2.466506 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267238 8.877250 10.190203 7.484656 5.566143 42 H 11.068932 12.228642 13.944423 11.701667 9.589282 43 H 9.644356 11.083473 13.086454 11.598436 9.273409 44 H 5.964913 7.004250 8.971370 8.266946 6.075152 45 H 4.825064 5.460613 7.270220 6.604163 4.538236 46 H 5.807112 6.867433 8.445361 6.357667 4.011051 47 H 5.388755 6.974130 8.871894 7.525417 5.128792 48 H 6.710627 8.108243 9.922768 8.076069 5.683313 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467863 5.947211 4.492622 0.000000 45 H 4.550985 7.164390 6.059837 1.779223 0.000000 46 H 3.530331 6.492388 6.135796 4.755696 4.369869 47 H 4.901905 6.921624 6.028562 4.926374 4.844852 48 H 3.519745 5.195807 4.634679 4.446656 4.748149 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367020 0.0722910 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0928420458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000019 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1428 182. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3302 1962. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000186 -0.000004241 -0.000002094 2 9 -0.000001159 -0.000001834 -0.000000484 3 9 0.000001914 0.000004352 0.000001580 4 8 0.000000782 0.000001216 0.000000490 5 7 -0.000002804 0.000001056 0.000001460 6 7 -0.000002981 0.000002030 0.000001812 7 7 -0.000003908 0.000002961 0.000002633 8 7 0.000000715 -0.000001537 -0.000000695 9 7 0.000001163 0.000001501 0.000000321 10 6 -0.000003817 0.000003333 0.000003011 11 6 -0.000003566 0.000001831 0.000002077 12 6 -0.000001859 -0.000000388 0.000000377 13 6 -0.000000028 0.000000053 0.000000112 14 6 0.000000937 -0.000001609 -0.000001116 15 6 0.000002901 -0.000001138 -0.000001428 16 6 0.000000768 -0.000002244 -0.000001040 17 6 0.000000167 -0.000003796 -0.000001870 18 6 0.000000566 -0.000002213 -0.000001549 19 6 0.000001226 0.000000847 0.000000292 20 6 0.000000575 -0.000001432 -0.000000922 21 6 -0.000000148 -0.000002207 -0.000001203 22 6 -0.000000076 -0.000001422 -0.000000734 23 6 0.000000878 0.000000095 -0.000000321 24 6 0.000001577 0.000000928 -0.000000145 25 6 0.000001342 0.000000198 -0.000000360 26 6 0.000000101 0.000000618 0.000000343 27 6 0.000001233 0.000002191 0.000000650 28 6 0.000001137 0.000002869 0.000000907 29 6 0.000000579 0.000001862 0.000000793 30 6 -0.000000127 0.000000234 0.000000155 31 6 -0.000000561 -0.000000158 -0.000000145 32 1 -0.000004018 0.000004193 0.000003328 33 1 -0.000003499 0.000001341 0.000001667 34 1 0.000000635 0.000000875 0.000000184 35 1 0.000000254 -0.000002388 -0.000001366 36 1 -0.000000297 -0.000004827 -0.000002298 37 1 -0.000000876 -0.000003439 -0.000001406 38 1 -0.000000564 -0.000002091 -0.000000806 39 1 0.000002324 0.000002104 0.000000333 40 1 0.000002025 0.000000737 -0.000000208 41 1 0.000001525 0.000003022 0.000001042 42 1 0.000000727 0.000002338 0.000000981 43 1 -0.000000693 -0.000000551 -0.000000012 44 1 -0.000002681 -0.000001215 0.000000122 45 1 -0.000002167 -0.000000887 0.000000257 46 1 0.000003409 -0.000000184 -0.000001161 47 1 0.000003447 -0.000002253 -0.000002182 48 1 0.000003106 -0.000000732 -0.000001383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004827 RMS 0.000001837 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 0.000000074 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= -2.86D-11 DEPred=-5.93D-12 R= 4.83D+00 Trust test= 4.83D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.07424013D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20444 -0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 -0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 -0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12151 0.00000 0.00000 0.00001 0.00001 3.12152 D3 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18401 -0.00000 0.00000 0.00002 0.00002 1.18403 D6 -0.93948 0.00000 0.00000 0.00002 0.00002 -0.93945 D7 -3.03590 -0.00000 0.00000 0.00002 0.00002 -3.03588 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D11 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0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.996215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963168 7.935171 6.652510 2 9 0 -2.032123 10.792582 2.892834 3 9 0 2.331522 9.568297 -0.072469 4 8 0 1.107681 8.410890 4.417653 5 7 0 1.139602 11.153861 5.063910 6 7 0 2.169589 10.877916 5.888382 7 7 0 2.736010 12.511829 4.433115 8 7 0 -0.479091 7.355693 6.488461 9 7 0 3.707062 4.240178 12.055732 10 6 0 3.099839 11.716714 5.474185 11 6 0 1.497576 12.123454 4.200600 12 6 0 -0.086619 10.387392 5.130823 13 6 0 -0.046798 9.169964 4.171860 14 6 0 -1.327763 8.298851 4.358227 15 6 0 -1.293962 7.069440 3.440516 16 6 0 -1.458096 7.853054 5.791284 17 6 0 -2.195132 7.250799 8.028179 18 6 0 -0.874519 7.014104 7.766940 19 6 0 2.935998 4.712655 11.333153 20 6 0 0.108775 6.431315 8.698232 21 6 0 -0.140789 6.387409 10.075635 22 6 0 0.780806 5.822350 10.942779 23 6 0 1.975724 5.298454 10.436276 24 6 0 2.241165 5.346146 9.063893 25 6 0 1.310413 5.910269 8.204081 26 6 0 0.049442 9.668487 2.734891 27 6 0 1.164448 9.370392 1.952907 28 6 0 1.249234 9.868017 0.661419 29 6 0 0.262424 10.663477 0.101312 30 6 0 -0.854620 10.967657 0.872855 31 6 0 -0.938854 10.468369 2.161509 32 1 0 4.072612 11.761351 5.942257 33 1 0 0.829922 12.506528 3.440778 34 1 0 1.008733 8.009122 5.298373 35 1 0 -2.196733 8.914575 4.111030 36 1 0 -2.751931 7.043147 8.929629 37 1 0 -1.053443 6.814217 10.477921 38 1 0 0.587595 5.791333 12.009050 39 1 0 3.170283 4.940225 8.680033 40 1 0 1.505451 5.945635 7.138540 41 1 0 1.961425 8.760572 2.358342 42 1 0 0.373056 11.032134 -0.911281 43 1 0 -1.659547 11.585399 0.492329 44 1 0 -0.930268 11.037358 4.891349 45 1 0 -0.179722 10.045060 6.163222 46 1 0 -0.401042 6.477166 3.649879 47 1 0 -2.177321 6.448401 3.604672 48 1 0 -1.274206 7.375599 2.392154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813190 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668265 4.225624 4.795683 0.000000 5 N 5.451269 3.860561 5.506095 2.818254 0.000000 6 N 5.965638 5.160908 6.105168 3.062175 1.347877 7 N 7.638857 5.297487 5.397062 4.412414 2.188721 8 N 2.556041 5.210821 7.472682 2.814166 4.367562 9 N 9.345574 12.642426 13.318192 9.082504 10.162502 10 C 7.242138 5.818456 5.997615 4.001678 2.080302 11 C 6.591799 3.992524 5.048110 3.739287 1.346685 12 C 4.074733 2.992951 5.795910 2.416924 1.447609 13 C 4.022878 2.865364 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884975 2.438744 3.838876 15 C 3.721913 3.834921 5.632894 2.919276 5.023956 16 C 1.735999 4.167895 7.189359 2.963319 4.262914 17 C 1.717763 6.240398 9.564617 5.028944 5.928004 18 C 2.540231 6.274858 8.846408 4.134954 5.338599 19 C 8.191043 11.527650 12.410918 8.052566 9.166219 20 C 3.985398 7.570121 9.576349 4.820777 6.047590 21 C 4.698848 8.635700 10.918534 6.137256 7.033907 22 C 6.073530 9.870024 11.737654 7.027421 7.944485 23 C 6.757352 10.156367 11.348651 6.831147 7.990444 24 C 6.293083 9.273975 10.065179 5.680227 7.137426 25 C 4.977057 7.951029 9.106323 4.542162 6.114336 26 C 5.237168 2.370959 3.619282 2.352256 2.969700 27 C 6.417424 3.622727 2.345928 2.645532 3.586045 28 C 7.574523 4.074474 1.341556 4.031445 4.587738 29 C 7.795273 3.615827 2.347506 4.941600 5.063329 30 C 6.859034 2.344670 3.606016 4.790958 4.645055 31 C 5.539316 1.354691 4.061545 3.675828 3.635080 32 H 8.040293 6.892407 6.634592 4.726608 3.121391 33 H 6.752781 3.380703 4.819845 4.219679 2.135455 34 H 4.197040 4.772952 5.746891 0.973076 3.156182 35 H 2.829448 2.244550 6.199525 3.356615 4.129590 36 H 2.454709 7.142778 10.642164 6.093049 6.854618 37 H 4.420109 8.620832 11.417254 6.629229 7.276914 38 H 6.774694 10.722910 12.777709 8.047476 8.791836 39 H 7.120378 9.736878 9.936241 5.870923 7.470561 40 H 4.915591 7.350737 8.112011 3.693092 5.618145 41 H 6.585801 4.512556 2.588095 2.256528 3.704500 42 H 8.827938 4.507057 2.584959 5.983990 6.025389 43 H 7.278146 2.555346 4.507364 5.757015 5.377808 44 H 4.105842 2.295225 6.118570 3.357970 2.080316 45 H 3.526840 3.832181 6.739250 2.715682 2.044149 46 H 4.207857 4.675078 5.556786 2.570022 5.122943 47 H 3.480999 4.404509 6.601878 3.911973 5.939083 48 H 4.616963 3.535660 4.887082 3.293608 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447658 6.414598 0.000000 9 N 9.190190 11.290148 7.630518 0.000000 10 C 1.319282 1.359561 5.732016 9.979182 0.000000 11 C 2.202630 1.318567 5.645624 11.345968 2.086793 12 C 2.430018 3.601009 3.344909 10.006729 3.469656 13 C 3.282670 4.356643 2.974071 10.027447 4.252448 14 C 4.606998 5.853977 2.479454 10.053550 5.703579 15 C 5.700239 6.844379 3.167953 10.355526 6.711069 16 C 4.724333 6.413996 1.300721 8.886790 5.983577 17 C 6.065105 8.057238 2.307928 7.753768 7.382682 18 C 5.265417 7.373960 1.381142 6.861435 6.570144 19 C 8.260954 10.415260 6.489955 1.157538 9.132972 20 C 5.649290 7.878213 2.466404 5.387166 6.875782 21 C 6.560151 8.810364 3.730929 4.830874 7.750903 22 C 7.282472 9.536649 4.876415 3.507835 8.368211 23 C 7.200786 9.415347 5.083658 2.596174 8.190240 24 C 6.378829 8.546109 4.250990 3.510431 7.362571 25 C 5.547807 7.735186 2.869655 4.834082 6.661019 26 C 3.987763 4.264530 4.440456 11.389592 4.583001 27 C 4.332540 4.299985 5.227952 11.612539 4.652996 28 C 5.402601 4.840035 6.576725 12.943874 5.477695 29 C 6.097003 5.319733 7.230972 14.001159 6.166685 30 C 5.857423 5.287017 6.687477 13.824784 6.113189 31 C 4.870290 4.779178 5.350014 12.580562 5.370589 32 H 2.098775 2.151100 6.358157 9.699291 1.080449 33 H 3.230766 2.148938 6.126418 12.281202 3.148186 34 H 3.150505 4.899646 2.014174 8.194377 4.260267 35 H 5.106707 6.113586 3.321534 10.946373 6.145230 36 H 6.940893 8.957824 3.350043 7.703749 8.247759 37 H 6.925710 9.130303 4.066800 5.637160 8.143808 38 H 8.114099 10.352562 5.836261 3.484154 9.172020 39 H 6.637084 8.692186 4.894426 3.489060 7.496881 40 H 5.131410 7.207531 2.519776 5.651058 6.214298 41 H 4.121609 4.356213 4.998769 10.840691 4.443337 42 H 7.034681 6.027903 8.306537 15.012984 6.976974 43 H 6.654337 5.975700 7.432193 14.712751 6.891146 44 H 3.260155 3.978145 4.038440 10.910311 4.128315 45 H 2.507678 4.192817 2.725454 9.139224 3.744959 46 H 5.566475 6.846292 2.972449 9.619720 6.560269 47 H 6.612984 7.848076 3.467478 10.531981 7.687562 48 H 6.029060 6.828485 4.172809 11.314974 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333020 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823527 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956354 2.519633 1.506445 2.483365 17 C 7.213129 4.762217 4.813494 3.913986 4.678851 18 C 6.667164 4.353041 4.272874 3.670875 4.347060 19 C 10.385678 8.933518 8.946999 8.926928 9.259628 20 C 7.386333 5.330584 5.292678 4.938317 5.478910 21 C 8.372723 6.360343 6.527327 6.144206 6.769030 22 C 9.256060 7.441160 7.598473 7.344075 7.883136 23 C 9.257046 7.635337 7.636890 7.540430 7.922619 24 C 8.374750 6.804540 6.617276 6.602954 6.862159 25 C 7.393684 5.607249 5.359705 5.239836 5.551395 26 C 3.205037 2.505160 1.524030 2.531366 3.009599 27 C 3.569657 3.563510 2.535950 3.625587 3.681187 28 C 4.204102 4.693594 3.806597 4.771749 4.692895 29 C 4.523417 5.049162 4.346903 5.122643 5.146817 30 C 4.235868 4.365412 3.842878 4.415225 4.688497 31 C 3.582372 3.090256 2.554042 3.111853 3.648929 32 H 3.129744 4.454817 5.178719 6.607731 7.554658 33 H 1.081590 2.861300 3.526440 4.816832 5.837192 34 H 4.286235 2.623745 1.931510 2.535159 3.104358 35 H 4.894164 2.767986 2.165904 1.093312 2.160812 36 H 8.138277 5.720034 5.871750 4.950026 5.679500 37 H 8.608163 6.503368 6.806562 6.303178 7.046138 38 H 10.094341 8.299899 8.557987 8.275949 8.865302 39 H 8.629140 7.271584 6.968783 7.084547 7.205247 40 H 6.840834 5.127847 4.648329 4.614636 4.772319 41 H 3.862389 3.811519 2.736679 3.877046 3.824732 42 H 5.346667 6.093768 5.429759 6.175058 6.117192 43 H 4.899817 5.042315 4.687668 5.084943 5.405492 44 H 2.747938 1.091580 2.187543 2.818093 4.240467 45 H 3.314353 1.091654 2.179216 2.761386 4.184372 46 H 5.982359 4.193080 2.765704 2.163124 1.091755 47 H 6.787210 4.713365 3.502532 2.171118 1.092227 48 H 5.787519 4.240467 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026193 2.502235 3.721931 1.400517 22 C 5.972800 4.403586 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538870 4.937726 3.764526 2.456348 2.420410 25 C 4.154593 3.757234 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763763 10.335501 6.785590 27 C 4.890112 7.258676 6.596397 10.621766 7.433171 28 C 6.140459 8.542988 7.946293 11.971167 8.814870 29 C 6.575291 8.973359 8.565770 12.989016 9.583415 30 C 5.852853 8.173779 7.947287 12.763685 9.096321 31 C 4.503860 6.807996 6.584599 11.500512 7.753972 32 H 6.773944 7.998798 7.095064 8.946383 7.191431 33 H 5.693393 7.603807 7.196354 11.290243 8.066541 34 H 2.520429 4.276873 3.260448 7.141401 3.854664 35 H 2.120299 4.255844 4.327322 9.806127 5.703014 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817415 2.737754 2.724223 4.589512 2.159782 38 H 6.862664 5.071583 4.650640 2.671213 3.405930 39 H 6.184767 5.878040 4.636286 2.673148 3.405366 40 H 3.773057 4.023584 2.683425 4.600161 2.149239 41 H 4.929686 7.190510 6.351823 9.893567 7.003710 42 H 7.640946 10.040320 9.644300 14.015372 10.657397 43 H 6.484590 8.710031 8.627454 13.633675 9.850299 44 H 3.350863 5.077166 4.945575 9.820729 6.065279 45 H 2.564657 3.917631 3.498763 8.054218 4.423647 46 H 2.756093 4.794453 4.178837 8.560493 5.074238 47 H 2.696591 4.495728 4.397929 9.428057 5.583088 48 H 3.437421 5.712132 5.401735 10.235162 6.524640 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790820 2.408246 1.387015 0.000000 26 C 8.042896 9.093794 9.061957 7.971357 6.754723 27 C 8.751030 9.672310 9.444913 8.241358 7.146393 28 C 10.132830 11.058626 10.814644 9.593373 8.518172 29 C 10.859763 11.884554 11.769891 10.607416 9.452308 30 C 10.304338 11.425943 11.472128 10.405689 9.165774 31 C 8.940052 10.082332 10.183052 9.164747 7.896084 32 H 7.982281 8.432849 8.146298 7.365708 6.854251 33 H 9.077842 10.047918 10.109707 9.213147 8.150494 34 H 5.174319 6.057494 5.889043 4.773831 3.597128 35 H 6.796321 8.068481 8.396098 7.547150 6.170818 36 H 2.925985 4.245392 5.259721 5.275306 4.279307 37 H 1.084867 2.136437 3.387495 3.874164 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873660 3.407017 2.153993 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146543 1.083821 41 H 8.343130 9.149840 8.788599 7.530004 6.536108 42 H 11.939423 12.954800 12.814471 11.632900 10.497712 43 H 11.007519 12.181131 12.313527 11.296704 10.024912 44 H 7.008718 8.169694 8.492704 7.736795 6.502453 45 H 5.356015 6.449655 6.740564 6.029458 4.845833 46 H 6.431650 7.417003 7.286533 6.129601 4.898082 47 H 6.784138 7.936640 8.077188 7.109224 5.797278 48 H 7.829242 8.930220 8.921012 7.809520 6.527322 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554564 5.485346 6.280400 7.059710 7.113818 33 H 3.026864 3.487265 3.855178 3.856284 3.435118 34 H 3.200808 3.615169 5.001468 5.883198 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062288 36 H 7.287995 8.332391 9.610021 10.006613 9.160413 37 H 8.325727 9.172183 10.535262 11.145507 10.466513 38 H 10.066377 10.689641 12.075837 12.870033 12.364835 39 H 8.212237 8.300842 9.605818 10.714743 10.652785 40 H 5.947412 6.223827 7.576531 8.563044 8.369555 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735681 3.975054 4.899989 4.950429 4.019810 45 H 3.456556 4.470875 5.687099 6.109393 5.412454 46 H 3.350323 3.701517 4.811671 5.527903 5.299255 47 H 4.010479 4.736431 5.665492 5.999396 5.443899 48 H 2.669615 3.181064 3.946561 4.291774 3.922652 31 32 33 34 35 31 C 0.000000 32 H 6.409418 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436317 4.886836 4.869219 0.000000 35 H 2.792341 7.124760 4.744681 3.536190 0.000000 36 H 7.799156 8.818176 8.532625 5.316175 5.198979 37 H 9.084529 8.445284 9.245045 5.701586 6.801171 38 H 11.008123 9.197414 10.888886 7.080192 8.937888 39 H 9.483488 7.405227 9.496106 5.052332 8.091732 40 H 7.155458 6.468691 7.561422 2.809078 5.629084 41 H 3.371488 5.128960 4.060068 3.180579 4.515075 42 H 3.388359 7.822369 4.617681 6.935596 6.025900 43 H 2.133850 7.911404 3.967277 6.558013 4.529554 44 H 2.788520 5.163079 2.713095 3.618786 2.592111 45 H 4.095019 4.590950 3.806561 2.511062 3.091572 46 H 4.293506 7.293229 6.157289 2.655539 3.062373 47 H 4.447096 8.529560 6.765447 3.931337 2.517695 48 H 3.119437 7.773449 5.643881 3.749569 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309650 0.000000 38 H 4.711933 2.466506 0.000000 39 H 6.289452 4.958237 4.298490 0.000000 40 H 4.747403 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877235 10.190189 7.484663 5.566154 42 H 11.068923 12.228640 13.944424 11.701673 9.589286 43 H 9.644344 11.083483 13.086470 11.598452 9.273417 44 H 5.964888 7.004277 8.971419 8.267025 6.075215 45 H 4.825012 5.460619 7.270259 6.604257 4.538319 46 H 5.807131 6.867415 8.445325 6.357595 4.010985 47 H 5.388790 6.974129 8.871869 7.525341 5.128723 48 H 6.710646 8.108237 9.922746 8.076011 5.683262 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947200 4.492613 0.000000 45 H 4.550992 7.164389 6.059831 1.779224 0.000000 46 H 3.530334 6.492391 6.135796 4.755700 4.369868 47 H 4.901907 6.921623 6.028558 4.926378 4.844846 48 H 3.519744 5.195806 4.634677 4.446656 4.748143 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926581863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000057 0.000021 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000027 -0.000004189 -0.000002113 2 9 -0.000001239 -0.000001801 -0.000000646 3 9 0.000001953 0.000004327 0.000001531 4 8 0.000000672 0.000001411 0.000000245 5 7 -0.000002635 0.000000919 0.000001401 6 7 -0.000003207 0.000002071 0.000002112 7 7 -0.000004346 0.000003687 0.000003165 8 7 0.000000788 -0.000001184 -0.000000834 9 7 0.000001306 0.000001515 0.000000493 10 6 -0.000003582 0.000002794 0.000002291 11 6 -0.000003309 0.000001710 0.000001724 12 6 -0.000002009 -0.000000176 0.000000571 13 6 0.000000057 -0.000000191 0.000000069 14 6 0.000000755 -0.000001427 -0.000001041 15 6 0.000002731 -0.000001203 -0.000001497 16 6 0.000000559 -0.000002245 -0.000001446 17 6 -0.000000060 -0.000003986 -0.000001934 18 6 0.000000440 -0.000002208 -0.000001216 19 6 0.000000831 0.000000950 -0.000000149 20 6 0.000000506 -0.000001423 -0.000000854 21 6 -0.000000205 -0.000002208 -0.000000897 22 6 -0.000000040 -0.000001465 -0.000000646 23 6 0.000001019 0.000000070 -0.000000128 24 6 0.000001685 0.000000871 -0.000000092 25 6 0.000001612 0.000000060 -0.000000468 26 6 0.000000372 0.000000736 0.000000225 27 6 0.000000900 0.000002267 0.000000905 28 6 0.000001339 0.000002768 0.000000982 29 6 0.000000479 0.000001858 0.000000747 30 6 -0.000000261 0.000000316 0.000000242 31 6 -0.000000233 -0.000000277 -0.000000049 32 1 -0.000004060 0.000004167 0.000003327 33 1 -0.000003439 0.000001256 0.000001779 34 1 0.000000738 0.000000803 0.000000174 35 1 0.000000365 -0.000002541 -0.000001241 36 1 -0.000000245 -0.000004863 -0.000002307 37 1 -0.000000860 -0.000003442 -0.000001421 38 1 -0.000000591 -0.000002077 -0.000000848 39 1 0.000002335 0.000002137 0.000000308 40 1 0.000002048 0.000000757 -0.000000258 41 1 0.000001497 0.000002985 0.000001045 42 1 0.000000751 0.000002370 0.000000898 43 1 -0.000000721 -0.000000499 -0.000000028 44 1 -0.000002539 -0.000001346 0.000000273 45 1 -0.000002236 -0.000000828 0.000000278 46 1 0.000003482 -0.000000229 -0.000001143 47 1 0.000003548 -0.000002214 -0.000002210 48 1 0.000003076 -0.000000783 -0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000078 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= 3.55D-11 DEPred=-4.00D-11 R=-8.88D-01 Trust test=-8.88D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.02549658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Quartic linear search produced a step of -0.78449. 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 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 0.00000 -0.00000 0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 0.00000 -0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 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 0.000034 0.000004 NO Predicted change in Energy=-1.007982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963192 7.935101 6.652485 2 9 0 -2.032110 10.792601 2.892852 3 9 0 2.331516 9.568296 -0.072471 4 8 0 1.107673 8.410860 4.417640 5 7 0 1.139624 11.153837 5.063909 6 7 0 2.169632 10.877868 5.888346 7 7 0 2.736015 12.511827 4.433115 8 7 0 -0.479094 7.355702 6.488463 9 7 0 3.707075 4.240248 12.055756 10 6 0 3.099872 11.716677 5.474149 11 6 0 1.497575 12.123458 4.200619 12 6 0 -0.086599 10.387373 5.130833 13 6 0 -0.046798 9.169952 4.171861 14 6 0 -1.327773 8.298854 4.358226 15 6 0 -1.293995 7.069453 3.440502 16 6 0 -1.458106 7.853042 5.791279 17 6 0 -2.195153 7.250735 8.028156 18 6 0 -0.874529 7.014085 7.766932 19 6 0 2.936008 4.712710 11.333172 20 6 0 0.108770 6.431316 8.698231 21 6 0 -0.140802 6.387405 10.075632 22 6 0 0.780797 5.822363 10.942782 23 6 0 1.975729 5.298491 10.436287 24 6 0 2.241179 5.346188 9.063906 25 6 0 1.310422 5.910293 8.204088 26 6 0 0.049443 9.668486 2.734896 27 6 0 1.164445 9.370387 1.952907 28 6 0 1.249233 9.868021 0.661422 29 6 0 0.262429 10.663494 0.101323 30 6 0 -0.854610 10.967680 0.872872 31 6 0 -0.938845 10.468383 2.161522 32 1 0 4.072657 11.761300 5.942197 33 1 0 0.829901 12.506555 3.440827 34 1 0 1.008732 8.009104 5.298367 35 1 0 -2.196736 8.914593 4.111041 36 1 0 -2.751957 7.043054 8.929596 37 1 0 -1.053467 6.814196 10.477912 38 1 0 0.587580 5.791343 12.009052 39 1 0 3.170308 4.940285 8.680054 40 1 0 1.505467 5.945663 7.138548 41 1 0 1.961416 8.760556 2.358335 42 1 0 0.373062 11.032158 -0.911267 43 1 0 -1.659532 11.585432 0.492352 44 1 0 -0.930247 11.037345 4.891373 45 1 0 -0.179693 10.045034 6.163231 46 1 0 -0.401078 6.477167 3.649849 47 1 0 -2.177358 6.448421 3.604660 48 1 0 -1.274245 7.375622 2.392142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813218 0.000000 3 F 8.713570 5.416022 0.000000 4 O 4.668278 4.225625 4.795680 0.000000 5 N 5.451325 3.860554 5.506082 2.818263 0.000000 6 N 5.965708 5.160900 6.105123 3.062166 1.347877 7 N 7.638912 5.297467 5.397064 4.412444 2.188721 8 N 2.556041 5.210811 7.472681 2.814160 4.367544 9 N 9.345573 12.642405 13.318189 9.082495 10.162454 10 C 7.242205 5.818440 5.997575 4.001687 2.080302 11 C 6.591845 3.992507 5.048130 3.739319 1.346685 12 C 4.074782 2.992955 5.795908 2.416926 1.447609 13 C 4.022898 2.865365 4.881538 1.403364 2.477730 14 C 2.840869 2.976943 5.884977 2.438743 3.838876 15 C 3.721882 3.834915 5.632896 2.919277 5.023958 16 C 1.736000 4.167898 7.189360 2.963320 4.262924 17 C 1.717763 6.240413 9.564621 5.028953 5.928045 18 C 2.540231 6.274857 8.846409 4.134956 5.338605 19 C 8.191042 11.527630 12.410915 8.052558 9.166175 20 C 3.985398 7.570113 9.576349 4.820774 6.047576 21 C 4.698849 8.635689 10.918536 6.137258 7.033900 22 C 6.073530 9.870010 11.737655 7.027421 7.944466 23 C 6.757352 10.156350 11.348649 6.831140 7.990408 24 C 6.293083 9.273959 10.065175 5.680214 7.137380 25 C 4.977056 7.951017 9.106319 4.542150 6.114299 26 C 5.237185 2.370959 3.619282 2.352255 2.969691 27 C 6.417435 3.622727 2.345928 2.645529 3.586035 28 C 7.574533 4.074474 1.341555 4.031443 4.587725 29 C 7.795286 3.615827 2.347506 4.941598 5.063315 30 C 6.859052 2.344670 3.606016 4.790957 4.645042 31 C 5.539337 1.354691 4.061545 3.675827 3.635069 32 H 8.040365 6.892391 6.634536 4.726611 3.121391 33 H 6.752814 3.380683 4.819904 4.219720 2.135455 34 H 4.197058 4.772953 5.746889 0.973076 3.156177 35 H 2.829452 2.244550 6.199529 3.356615 4.129585 36 H 2.454710 7.142799 10.642169 6.093060 6.854669 37 H 4.420109 8.620823 11.417257 6.629235 7.276920 38 H 6.774695 10.722895 12.777711 8.047478 8.791821 39 H 7.120378 9.736861 9.936234 5.870905 7.470503 40 H 4.915591 7.350728 8.112005 3.693071 5.618100 41 H 6.585808 4.512557 2.588095 2.256524 3.704492 42 H 8.827950 4.507056 2.584959 5.983988 6.025375 43 H 7.278165 2.555346 4.507364 5.757014 5.377795 44 H 4.105886 2.295231 6.118575 3.357970 2.080314 45 H 3.526905 3.832191 6.739245 2.715681 2.044150 46 H 4.207829 4.675070 5.556781 2.570020 5.122946 47 H 3.480947 4.404506 6.601882 3.911973 5.939084 48 H 4.616934 3.535649 4.887090 3.293614 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447645 6.414593 0.000000 9 N 9.190141 11.290112 7.630519 0.000000 10 C 1.319282 1.359562 5.732010 9.979140 0.000000 11 C 2.202630 1.318566 5.645614 11.345928 2.086793 12 C 2.430019 3.601009 3.344883 10.006681 3.469657 13 C 3.282660 4.356653 2.974059 10.027430 4.252446 14 C 4.606997 5.853983 2.479456 10.053554 5.703581 15 C 5.700235 6.844391 3.167976 10.355564 6.711072 16 C 4.724349 6.414011 1.300721 8.886791 5.983595 17 C 6.065165 8.057284 2.307928 7.753767 7.382742 18 C 5.265437 7.373976 1.381142 6.861435 6.570167 19 C 8.260910 10.415229 6.489956 1.157538 9.132937 20 C 5.649286 7.878213 2.466404 5.387165 6.875786 21 C 6.560163 8.810370 3.730928 4.830873 7.750920 22 C 7.282467 9.536644 4.876414 3.507834 8.368213 23 C 7.200752 9.415324 5.083659 2.596174 8.190216 24 C 6.378776 8.546079 4.250993 3.510431 7.362529 25 C 5.547766 7.735166 2.869659 4.834082 6.660990 26 C 3.987738 4.264528 4.440450 11.389578 4.582981 27 C 4.332503 4.299990 5.227949 11.612530 4.652967 28 C 5.402560 4.840030 6.576722 12.943866 5.477658 29 C 6.096967 5.319716 7.230968 14.001148 6.166647 30 C 5.857396 5.286994 6.687471 13.824768 6.113156 31 C 4.870270 4.779162 5.350007 12.580545 5.370565 32 H 2.098774 2.151100 6.358155 9.699252 1.080449 33 H 3.230766 2.148938 6.126405 12.281163 3.148186 34 H 3.150488 4.899661 2.014173 8.194367 4.260266 35 H 5.106705 6.113579 3.321531 10.946369 6.145225 36 H 6.940969 8.957882 3.350043 7.703746 8.247835 37 H 6.925743 9.130320 4.066797 5.637160 8.143844 38 H 8.114103 10.352560 5.836259 3.484154 9.172031 39 H 6.637008 8.692143 4.894430 3.489060 7.496818 40 H 5.131351 7.207505 2.519783 5.651058 6.214254 41 H 4.121570 4.356231 4.998766 10.840686 4.443313 42 H 7.034643 6.027884 8.306534 15.012974 6.976933 43 H 6.654314 5.975671 7.432186 14.712733 6.891114 44 H 3.260160 3.978137 4.038407 10.910256 4.128315 45 H 2.507688 4.192817 2.725422 9.139166 3.744966 46 H 5.566471 6.846312 2.972481 9.619772 6.560274 47 H 6.612983 7.848086 3.467504 10.532028 7.687566 48 H 6.029051 6.828496 4.172829 11.315015 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333034 1.550266 0.000000 14 C 4.757629 2.549381 1.560270 0.000000 15 C 5.823540 3.914539 2.549997 1.534531 0.000000 16 C 5.431639 2.956358 2.519634 1.506445 2.483365 17 C 7.213162 4.762245 4.813505 3.913986 4.678838 18 C 6.667170 4.353036 4.272872 3.670877 4.347070 19 C 10.385643 8.933473 8.946983 8.926932 9.259665 20 C 7.386324 5.330561 5.292670 4.938320 5.478931 21 C 8.372715 6.360324 6.527321 6.144206 6.769047 22 C 9.256043 7.441132 7.598463 7.344076 7.883160 23 C 9.257017 7.635297 7.636875 7.540433 7.922652 24 C 8.374718 6.804495 6.617259 6.602960 6.862199 25 C 7.393660 5.607210 5.359690 5.239842 5.551431 26 C 3.205046 2.505159 1.524030 2.531367 3.009598 27 C 3.569677 3.563508 2.535950 3.625588 3.681190 28 C 4.204115 4.693592 3.806597 4.771750 4.692896 29 C 4.523418 5.049162 4.346903 5.122644 5.146814 30 C 4.235859 4.365413 3.842879 4.415225 4.688492 31 C 3.582364 3.090258 2.554043 3.111853 3.648924 32 H 3.129744 4.454817 5.178714 6.607733 7.554658 33 H 1.081590 2.861298 3.526461 4.816838 5.837209 34 H 4.286249 2.623734 1.931509 2.535168 3.104377 35 H 4.894157 2.767984 2.165904 1.093312 2.160811 36 H 8.138320 5.720070 5.871765 4.950026 5.679482 37 H 8.608164 6.503359 6.806559 6.303174 7.046145 38 H 10.094325 8.299874 8.557979 8.275949 8.865323 39 H 8.629099 7.271532 6.968763 7.084554 7.205294 40 H 6.840807 5.127805 4.648311 4.614645 4.772362 41 H 3.862418 3.811515 2.736678 3.877047 3.824737 42 H 5.346667 6.093768 5.429759 6.175058 6.117189 43 H 4.899800 5.042318 4.687669 5.084942 5.405485 44 H 2.747927 1.091580 2.187542 2.818086 4.240461 45 H 3.314350 1.091653 2.179216 2.761391 4.184377 46 H 5.982378 4.193080 2.765701 2.163124 1.091755 47 H 6.787219 4.713366 3.502533 2.171119 1.092226 48 H 5.787532 4.240468 2.809563 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937724 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861350 6.237174 5.763763 10.335488 6.785585 27 C 4.890113 7.258683 6.596397 10.621758 7.433168 28 C 6.140461 8.542994 7.946294 11.971160 8.814868 29 C 6.575293 8.973366 8.565770 12.989005 9.583411 30 C 5.852855 8.173789 7.947287 12.763671 9.096315 31 C 4.503863 6.808007 6.584598 11.500496 7.753965 32 H 6.773964 7.998866 7.095094 8.946351 7.191443 33 H 5.693398 7.603827 7.196353 11.290208 8.066527 34 H 2.520438 4.276886 3.260453 7.141391 3.854663 35 H 2.120298 4.255845 4.327320 9.806123 5.703011 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737758 2.724222 4.589512 2.159782 38 H 6.862662 5.071584 4.650639 2.671212 3.405930 39 H 6.184770 5.878038 4.636286 2.673148 3.405366 40 H 3.773061 4.023581 2.683426 4.600161 2.149240 41 H 4.929687 7.190514 6.351824 9.893562 7.003709 42 H 7.640947 10.040327 9.644300 14.015362 10.657394 43 H 6.484592 8.710042 8.627453 13.633659 9.850292 44 H 3.350859 5.077185 4.945560 9.820677 6.065248 45 H 2.564668 3.917670 3.498758 8.054164 4.423618 46 H 2.756096 4.794444 4.178853 8.560543 5.074270 47 H 2.696588 4.495703 4.397937 9.428101 5.583113 48 H 3.437421 5.712120 5.401745 10.235201 6.524661 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093786 9.061946 7.971345 6.754713 27 C 8.751029 9.672307 9.444907 8.241349 7.146385 28 C 10.132829 11.058623 10.814638 9.593366 8.518166 29 C 10.859759 11.884548 11.769883 10.607407 9.452301 30 C 10.304331 11.425933 11.472116 10.405677 9.165765 31 C 8.940044 10.082321 10.183038 9.164733 7.896074 32 H 7.982310 8.432862 8.146279 7.365666 6.854223 33 H 9.077825 10.047894 10.109678 9.213120 8.150474 34 H 5.174321 6.057493 5.889035 4.773817 3.597115 35 H 6.796314 8.068474 8.396094 7.547150 6.170819 36 H 2.925987 4.245393 5.259718 5.275301 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343131 9.149840 8.788595 7.529997 6.536101 42 H 11.939419 12.954794 12.814463 11.632892 10.497706 43 H 11.007510 12.181119 12.313513 11.296692 10.024903 44 H 7.008688 8.169655 8.492657 7.736746 6.502410 45 H 5.355992 6.449620 6.740514 6.029402 4.845784 46 H 6.431679 7.417040 7.286580 6.129654 4.898130 47 H 6.784155 7.936667 8.077228 7.109273 5.797321 48 H 7.829258 8.930244 8.921047 7.809561 6.527358 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554538 5.485307 6.280351 7.059662 7.113779 33 H 3.026894 3.487316 3.855229 3.856317 3.435128 34 H 3.200808 3.615168 5.001467 5.883198 5.640055 35 H 2.739973 4.020302 4.968259 5.018364 4.062291 36 H 7.288008 8.332399 9.610029 10.006623 9.160427 37 H 8.325724 9.172184 10.535262 11.145504 10.466507 38 H 10.066370 10.689639 12.075835 12.870027 12.364825 39 H 8.212222 8.300831 9.605809 10.714733 10.652772 40 H 5.947401 6.223817 7.576524 8.563037 8.369547 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143884 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899994 4.950436 4.019817 45 H 3.456555 4.470871 5.687096 6.109393 5.412457 46 H 3.350318 3.701513 4.811664 5.527893 5.299245 47 H 4.010480 4.736435 5.665495 5.999397 5.443898 48 H 2.669617 3.181072 3.946566 4.291773 3.922646 31 32 33 34 35 31 C 0.000000 32 H 6.409391 0.000000 33 H 2.986507 4.162658 0.000000 34 H 4.436317 4.886832 4.869240 0.000000 35 H 2.792342 7.124757 4.744671 3.536196 0.000000 36 H 7.799172 8.818263 8.532651 5.316189 5.198981 37 H 9.084523 8.445336 9.245031 5.701593 6.801160 38 H 11.008112 9.197439 10.888860 7.080193 8.937879 39 H 9.483473 7.405156 9.496075 5.052313 8.091734 40 H 7.155449 6.468643 7.561404 2.809057 5.629090 41 H 3.371488 5.128924 4.060126 3.180577 4.515078 42 H 3.388359 7.822315 4.617712 6.935595 6.025904 43 H 2.133850 7.911367 3.967271 6.558013 4.529556 44 H 2.788526 5.163080 2.713076 3.618775 2.592101 45 H 4.095023 4.590958 3.806553 2.511047 3.091577 46 H 4.293497 7.293232 6.157314 2.655562 3.062373 47 H 4.447095 8.529563 6.765458 3.931354 2.517697 48 H 3.119431 7.773443 5.643903 3.749590 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267235 8.877238 10.190191 7.484652 5.566143 42 H 11.068933 12.228638 13.944418 11.701664 9.589280 43 H 9.644360 11.083474 13.086457 11.598439 9.273410 44 H 5.964917 7.004255 8.971382 8.266971 6.075173 45 H 4.825060 5.460611 7.270228 6.604193 4.538265 46 H 5.807116 6.867434 8.445359 6.357654 4.011040 47 H 5.388757 6.974132 8.871891 7.525399 5.128775 48 H 6.710629 8.108243 9.922766 8.076060 5.683305 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947207 4.492620 0.000000 45 H 4.550985 7.164389 6.059836 1.779224 0.000000 46 H 3.530333 6.492381 6.135785 4.755695 4.369872 47 H 4.901912 6.921624 6.028555 4.926372 4.844851 48 H 3.519757 5.195805 4.634668 4.446651 4.748149 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367017 0.0722910 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925790444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-104647.chk" B after Tr= 0.000040 -0.000020 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000057 -0.000017 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1283 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1719. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3498 3420. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 -0.000004119 -0.000002054 2 9 -0.000001137 -0.000001827 -0.000000548 3 9 0.000002004 0.000004321 0.000001504 4 8 0.000000808 0.000001407 0.000000353 5 7 -0.000002854 0.000001259 0.000001399 6 7 -0.000002998 0.000001965 0.000002009 7 7 -0.000004070 0.000003227 0.000002783 8 7 0.000000699 -0.000001475 -0.000000875 9 7 0.000001205 0.000001513 0.000000386 10 6 -0.000003753 0.000003185 0.000002755 11 6 -0.000003422 0.000001638 0.000001892 12 6 -0.000002029 -0.000000441 0.000000424 13 6 -0.000000053 0.000000071 -0.000000021 14 6 0.000000905 -0.000001538 -0.000001009 15 6 0.000002938 -0.000001138 -0.000001457 16 6 0.000000581 -0.000002180 -0.000001371 17 6 0.000000035 -0.000003935 -0.000001908 18 6 0.000000421 -0.000002201 -0.000001197 19 6 0.000001062 0.000000892 0.000000091 20 6 0.000000571 -0.000001439 -0.000000855 21 6 -0.000000164 -0.000002218 -0.000001080 22 6 0.000000050 -0.000001504 -0.000000710 23 6 0.000000850 0.000000133 -0.000000233 24 6 0.000001670 0.000000872 -0.000000028 25 6 0.000001432 0.000000144 -0.000000377 26 6 0.000000173 0.000000655 0.000000240 27 6 0.000001038 0.000002250 0.000000784 28 6 0.000001126 0.000002833 0.000001042 29 6 0.000000595 0.000001849 0.000000742 30 6 -0.000000219 0.000000269 0.000000221 31 6 -0.000000372 -0.000000242 -0.000000016 32 1 -0.000004035 0.000004177 0.000003324 33 1 -0.000003449 0.000001293 0.000001765 34 1 0.000000645 0.000000751 0.000000217 35 1 0.000000288 -0.000002505 -0.000001308 36 1 -0.000000265 -0.000004832 -0.000002310 37 1 -0.000000885 -0.000003422 -0.000001420 38 1 -0.000000566 -0.000002070 -0.000000862 39 1 0.000002301 0.000002122 0.000000327 40 1 0.000002042 0.000000749 -0.000000284 41 1 0.000001500 0.000003020 0.000001015 42 1 0.000000729 0.000002361 0.000000924 43 1 -0.000000710 -0.000000524 -0.000000040 44 1 -0.000002556 -0.000001238 0.000000206 45 1 -0.000002170 -0.000000890 0.000000239 46 1 0.000003416 -0.000000207 -0.000001158 47 1 0.000003457 -0.000002260 -0.000002197 48 1 0.000003089 -0.000000753 -0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004832 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000038 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 3.18D-12 DEPred=-1.01D-11 R=-3.16D-01 Trust test=-3.16D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.66035025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244061D-03 Quartic linear search produced a step of -0.49470. Iteration 1 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 -0.00000 0.00000 -0.00000 2.60998 R15 2.18743 0.00000 -0.00000 0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 -0.00000 0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 0.00000 -0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 -0.00000 2.64535 R35 2.61887 0.00000 -0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 -0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 -0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 -0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 -0.00000 0.00000 -3.10787 D102 0.02456 0.00000 0.00000 -0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 -0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 -0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 -0.00000 0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 -0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 0.00000 0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01023 -0.00000 -0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.472899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963177 7.935144 6.652501 2 9 0 -2.032116 10.792590 2.892842 3 9 0 2.331523 9.568299 -0.072468 4 8 0 1.107679 8.410876 4.417647 5 7 0 1.139611 11.153853 5.063906 6 7 0 2.169613 10.877897 5.888355 7 7 0 2.736001 12.511841 4.433109 8 7 0 -0.479092 7.355695 6.488463 9 7 0 3.707063 4.240202 12.055745 10 6 0 3.099853 11.716706 5.474156 11 6 0 1.497565 12.123463 4.200607 12 6 0 -0.086609 10.387381 5.130829 13 6 0 -0.046797 9.169958 4.171862 14 6 0 -1.327766 8.298850 4.358227 15 6 0 -1.293974 7.069444 3.440511 16 6 0 -1.458100 7.853048 5.791283 17 6 0 -2.195141 7.250772 8.028170 18 6 0 -0.874524 7.014095 7.766937 19 6 0 2.935998 4.712674 11.333163 20 6 0 0.108772 6.431313 8.698233 21 6 0 -0.140793 6.387412 10.075635 22 6 0 0.780803 5.822359 10.942782 23 6 0 1.975723 5.298466 10.436282 24 6 0 2.241166 5.346154 9.063899 25 6 0 1.310412 5.910270 8.204084 26 6 0 0.049444 9.668487 2.734894 27 6 0 1.164449 9.370391 1.952909 28 6 0 1.249237 9.868021 0.661422 29 6 0 0.262429 10.663486 0.101319 30 6 0 -0.854613 10.967668 0.872864 31 6 0 -0.938848 10.468376 2.161516 32 1 0 4.072633 11.761339 5.942211 33 1 0 0.829895 12.506547 3.440804 34 1 0 1.008735 8.009111 5.298369 35 1 0 -2.196732 8.914581 4.111034 36 1 0 -2.751942 7.043108 8.929616 37 1 0 -1.053449 6.814219 10.477919 38 1 0 0.587592 5.791346 12.009054 39 1 0 3.170286 4.940234 8.680043 40 1 0 1.505452 5.945633 7.138543 41 1 0 1.961423 8.760567 2.358341 42 1 0 0.373062 11.032147 -0.911273 43 1 0 -1.659538 11.585414 0.492340 44 1 0 -0.930260 11.037349 4.891364 45 1 0 -0.179703 10.045046 6.163228 46 1 0 -0.401055 6.477165 3.649867 47 1 0 -2.177334 6.448407 3.604668 48 1 0 -1.274220 7.375607 2.392150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813201 0.000000 3 F 8.713566 5.416022 0.000000 4 O 4.668271 4.225625 4.795680 0.000000 5 N 5.451292 3.860554 5.506085 2.818261 0.000000 6 N 5.965672 5.160902 6.105135 3.062170 1.347877 7 N 7.638879 5.297469 5.397060 4.412435 2.188721 8 N 2.556041 5.210818 7.472683 2.814166 4.367558 9 N 9.345573 12.642419 13.318193 9.082503 10.162489 10 C 7.242170 5.818443 5.997584 4.001685 2.080302 11 C 6.591814 3.992508 5.048120 3.739308 1.346685 12 C 4.074751 2.992955 5.795908 2.416925 1.447609 13 C 4.022885 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976944 5.884976 2.438744 3.838876 15 C 3.721902 3.834920 5.632896 2.919275 5.023957 16 C 1.735999 4.167896 7.189360 2.963320 4.262920 17 C 1.717763 6.240404 9.564620 5.028950 5.928024 18 C 2.540231 6.274858 8.846410 4.134957 5.338605 19 C 8.191043 11.527643 12.410918 8.052565 9.166208 20 C 3.985398 7.570119 9.576351 4.820778 6.047589 21 C 4.698849 8.635694 10.918534 6.137257 7.033905 22 C 6.073530 9.870018 11.737655 7.027422 7.944480 23 C 6.757352 10.156361 11.348652 6.831147 7.990436 24 C 6.293083 9.273972 10.065181 5.680227 7.137418 25 C 4.977056 7.951028 9.106325 4.542162 6.114332 26 C 5.237175 2.370959 3.619282 2.352255 2.969692 27 C 6.417429 3.622727 2.345928 2.645529 3.586036 28 C 7.574527 4.074474 1.341556 4.031443 4.587727 29 C 7.795278 3.615827 2.347506 4.941598 5.063317 30 C 6.859041 2.344670 3.606016 4.790957 4.645044 31 C 5.539324 1.354691 4.061545 3.675827 3.635071 32 H 8.040329 6.892394 6.634549 4.726611 3.121391 33 H 6.752786 3.380684 4.819882 4.219705 2.135455 34 H 4.197049 4.772954 5.746888 0.973076 3.156184 35 H 2.829449 2.244551 6.199527 3.356615 4.129587 36 H 2.454710 7.142787 10.642167 6.093056 6.854642 37 H 4.420109 8.620825 11.417253 6.629230 7.276913 38 H 6.774695 10.722902 12.777708 8.047477 8.791830 39 H 7.120378 9.736876 9.936244 5.870921 7.470552 40 H 4.915591 7.350739 8.112015 3.693091 5.618141 41 H 6.585804 4.512556 2.588095 2.256525 3.704494 42 H 8.827943 4.507056 2.584959 5.983988 6.025377 43 H 7.278153 2.555346 4.507364 5.757014 5.377796 44 H 4.105853 2.295231 6.118575 3.357970 2.080314 45 H 3.526868 3.832190 6.739247 2.715681 2.044150 46 H 4.207847 4.675076 5.556786 2.570019 5.122945 47 H 3.480980 4.404509 6.601881 3.911972 5.939083 48 H 4.616952 3.535657 4.887087 3.293609 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447660 6.414604 0.000000 9 N 9.190182 11.290153 7.630519 0.000000 10 C 1.319282 1.359562 5.732022 9.979184 0.000000 11 C 2.202630 1.318566 5.645624 11.345963 2.086793 12 C 2.430019 3.601009 3.344897 10.006709 3.469656 13 C 3.282664 4.356649 2.974067 10.027441 4.252446 14 C 4.606998 5.853981 2.479455 10.053552 5.703581 15 C 5.700236 6.844386 3.167962 10.355541 6.711070 16 C 4.724345 6.414005 1.300721 8.886790 5.983590 17 C 6.065140 8.057262 2.307928 7.753767 7.382717 18 C 5.265435 7.373975 1.381142 6.861435 6.570165 19 C 8.260948 10.415265 6.489955 1.157538 9.132977 20 C 5.649300 7.878225 2.466404 5.387165 6.875799 21 C 6.560164 8.810373 3.730928 4.830873 7.750921 22 C 7.282479 9.536656 4.876415 3.507834 8.368225 23 C 7.200784 9.415354 5.083659 2.596174 8.190248 24 C 6.378823 8.546119 4.250992 3.510431 7.362576 25 C 5.547806 7.735198 2.869658 4.834082 6.661028 26 C 3.987745 4.264526 4.440455 11.389588 4.582984 27 C 4.332513 4.299985 5.227952 11.612537 4.652973 28 C 5.402570 4.840028 6.576724 12.943873 5.477665 29 C 6.096976 5.319716 7.230971 14.001157 6.166654 30 C 5.857402 5.286996 6.687475 13.824779 6.113162 31 C 4.870274 4.779163 5.350012 12.580557 5.370569 32 H 2.098774 2.151100 6.358168 9.699300 1.080449 33 H 3.230766 2.148938 6.126415 12.281195 3.148186 34 H 3.150501 4.899663 2.014176 8.194375 4.260274 35 H 5.106707 6.113580 3.321533 10.946371 6.145227 36 H 6.940936 8.957853 3.350043 7.703747 8.247801 37 H 6.925728 9.130310 4.066798 5.637159 8.143828 38 H 8.114108 10.352567 5.836260 3.484154 9.172035 39 H 6.637071 8.692196 4.894429 3.489060 7.496882 40 H 5.131404 7.207545 2.519781 5.651058 6.214304 41 H 4.121581 4.356224 4.998768 10.840691 4.443319 42 H 7.034652 6.027884 8.306537 15.012982 6.976941 43 H 6.654319 5.975674 7.432191 14.712745 6.891119 44 H 3.260158 3.978139 4.038422 10.910285 4.128314 45 H 2.507685 4.192817 2.725440 9.139197 3.744964 46 H 5.566472 6.846305 2.972462 9.619741 6.560272 47 H 6.612984 7.848082 3.467487 10.531999 7.687564 48 H 6.029053 6.828490 4.172817 11.314991 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333028 1.550266 0.000000 14 C 4.757625 2.549381 1.560270 0.000000 15 C 5.823534 3.914539 2.549997 1.534531 0.000000 16 C 5.431634 2.956355 2.519634 1.506445 2.483365 17 C 7.213143 4.762228 4.813499 3.913987 4.678846 18 C 6.667170 4.353038 4.272873 3.670876 4.347064 19 C 10.385675 8.933499 8.946993 8.926930 9.259643 20 C 7.386336 5.330574 5.292676 4.938319 5.478919 21 C 8.372721 6.360330 6.527323 6.144206 6.769038 22 C 9.256057 7.441145 7.598468 7.344076 7.883147 23 C 9.257045 7.635320 7.636885 7.540431 7.922632 24 C 8.374752 6.804524 6.617272 6.602957 6.862174 25 C 7.393688 5.607236 5.359702 5.239840 5.551409 26 C 3.205039 2.505159 1.524030 2.531367 3.009600 27 C 3.569667 3.563509 2.535950 3.625588 3.681190 28 C 4.204107 4.693593 3.806597 4.771750 4.692897 29 C 4.523413 5.049162 4.346903 5.122644 5.146817 30 C 4.235856 4.365413 3.842879 4.415226 4.688497 31 C 3.582362 3.090258 2.554043 3.111854 3.648929 32 H 3.129744 4.454817 5.178716 6.607733 7.554658 33 H 1.081590 2.861298 3.526452 4.816833 5.837201 34 H 4.286249 2.623741 1.931510 2.535163 3.104364 35 H 4.894158 2.767985 2.165904 1.093312 2.160812 36 H 8.138295 5.720048 5.871757 4.950027 5.679493 37 H 8.608159 6.503356 6.806557 6.303175 7.046142 38 H 10.094335 8.299883 8.557982 8.275949 8.865312 39 H 8.629144 7.271568 6.968779 7.084551 7.205265 40 H 6.840842 5.127836 4.648327 4.614641 4.772335 41 H 3.862406 3.811516 2.736678 3.877046 3.824735 42 H 5.346662 6.093769 5.429759 6.175059 6.117192 43 H 4.899800 5.042317 4.687669 5.084943 5.405491 44 H 2.747931 1.091580 2.187542 2.818088 4.240463 45 H 3.314351 1.091654 2.179217 2.761390 4.184375 46 H 5.982370 4.193080 2.765702 2.163124 1.091755 47 H 6.787214 4.713365 3.502532 2.171119 1.092226 48 H 5.787525 4.240468 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237169 5.763764 10.335497 6.785589 27 C 4.890113 7.258679 6.596398 10.621765 7.433171 28 C 6.140460 8.542991 7.946294 11.971166 8.814871 29 C 6.575292 8.973363 8.565771 12.989013 9.583414 30 C 5.852854 8.173784 7.947288 12.763681 9.096320 31 C 4.503862 6.808001 6.584599 11.500507 7.753970 32 H 6.773959 7.998839 7.095091 8.946394 7.191455 33 H 5.693394 7.603811 7.196354 11.290237 8.066539 34 H 2.520435 4.276881 3.260452 7.141399 3.854666 35 H 2.120299 4.255845 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773060 4.023582 2.683426 4.600161 2.149240 41 H 4.929687 7.190512 6.351824 9.893566 7.003711 42 H 7.640947 10.040324 9.644301 14.015370 10.657397 43 H 6.484591 8.710035 8.627454 13.633669 9.850297 44 H 3.350857 5.077168 4.945563 9.820705 6.065262 45 H 2.564663 3.917648 3.498761 8.054193 4.423634 46 H 2.756095 4.794450 4.178844 8.560513 5.074251 47 H 2.696590 4.495717 4.397932 9.428074 5.583098 48 H 3.437421 5.712128 5.401739 10.235178 6.524649 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093790 9.061954 7.971356 6.754723 27 C 8.751029 9.672308 9.444912 8.241358 7.146393 28 C 10.132829 11.058624 10.814643 9.593374 8.518174 29 C 10.859760 11.884551 11.769889 10.607416 9.452309 30 C 10.304334 11.425938 11.472124 10.405688 9.165774 31 C 8.940047 10.082327 10.183048 9.164745 7.896084 32 H 7.982308 8.432872 8.146314 7.365718 6.854264 33 H 9.077832 10.047909 10.109702 9.213149 8.150498 34 H 5.174321 6.057495 5.889042 4.773829 3.597127 35 H 6.796318 8.068478 8.396097 7.547151 6.170819 36 H 2.925987 4.245393 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343129 9.149839 8.788599 7.530005 6.536109 42 H 11.939421 12.954797 12.814470 11.632901 10.497713 43 H 11.007514 12.181125 12.313522 11.296702 10.024912 44 H 7.008698 8.169671 8.492681 7.736775 6.502435 45 H 5.356000 6.449636 6.740541 6.029436 4.845814 46 H 6.431663 7.417019 7.286552 6.129622 4.898100 47 H 6.784146 7.936652 8.077203 7.109241 5.797292 48 H 7.829249 8.930231 8.921027 7.809537 6.527337 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485317 6.280362 7.059672 7.113786 33 H 3.026880 3.487297 3.855208 3.856301 3.435118 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739972 4.020300 4.968257 5.018363 4.062290 36 H 7.288001 8.332395 9.610025 10.006618 9.160419 37 H 8.325723 9.172180 10.535259 11.145503 10.466507 38 H 10.066373 10.689639 12.075835 12.870028 12.364829 39 H 8.212236 8.300843 9.605820 10.714745 10.652785 40 H 5.947413 6.223830 7.576534 8.563047 8.369557 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899994 4.950436 4.019816 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350322 3.701516 4.811670 5.527901 5.299253 47 H 4.010481 4.736434 5.665495 5.999398 5.443901 48 H 2.669618 3.181069 3.946566 4.291776 3.922653 31 32 33 34 35 31 C 0.000000 32 H 6.409396 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886841 4.869236 0.000000 35 H 2.792342 7.124759 4.744671 3.536193 0.000000 36 H 7.799163 8.818227 8.532631 5.316183 5.198980 37 H 9.084523 8.445316 9.245030 5.701588 6.801165 38 H 11.008116 9.197440 10.888872 7.080193 8.937884 39 H 9.483487 7.405229 9.496112 5.052329 8.091734 40 H 7.155460 6.468698 7.561432 2.809077 5.629088 41 H 3.371488 5.128934 4.060105 3.180576 4.515076 42 H 3.388359 7.822326 4.617697 6.935595 6.025902 43 H 2.133850 7.911374 3.967267 6.558013 4.529555 44 H 2.788525 5.163079 2.713082 3.618781 2.592105 45 H 4.095022 4.590956 3.806556 2.511055 3.091578 46 H 4.293504 7.293231 6.157304 2.655546 3.062373 47 H 4.447098 8.529562 6.765452 3.931342 2.517696 48 H 3.119437 7.773443 5.643893 3.749576 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267232 8.877233 10.190188 7.484664 5.566156 42 H 11.068928 12.228636 13.944420 11.701675 9.589289 43 H 9.644351 11.083476 13.086462 11.598452 9.273419 44 H 5.964894 7.004256 8.971395 8.267005 6.075202 45 H 4.825034 5.460608 7.270240 6.604233 4.538301 46 H 5.807126 6.867425 8.445340 6.357618 4.011005 47 H 5.388777 6.974132 8.871880 7.525361 5.128740 48 H 6.710639 8.108241 9.922755 8.076031 5.683279 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467860 5.947207 4.492620 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530335 6.492389 6.135793 4.755696 4.369869 47 H 4.901910 6.921626 6.028559 4.926374 4.844850 48 H 3.519751 5.195808 4.634676 4.446654 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924716634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-104647.chk" B after Tr= 0.000009 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000031 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1631 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1631 132. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000098 -0.000004359 -0.000002129 2 9 -0.000001162 -0.000001801 -0.000000529 3 9 0.000001956 0.000004330 0.000001529 4 8 0.000000703 0.000001317 0.000000464 5 7 -0.000002791 0.000000961 0.000001423 6 7 -0.000003001 0.000002025 0.000001943 7 7 -0.000003997 0.000003159 0.000002786 8 7 0.000000806 -0.000001348 -0.000000938 9 7 0.000001218 0.000001501 0.000000391 10 6 -0.000003733 0.000003209 0.000002733 11 6 -0.000003411 0.000001969 0.000002035 12 6 -0.000002063 -0.000000371 0.000000389 13 6 0.000000013 0.000000012 -0.000000024 14 6 0.000000838 -0.000001515 -0.000001023 15 6 0.000002891 -0.000001191 -0.000001490 16 6 0.000000702 -0.000002100 -0.000001225 17 6 0.000000063 -0.000003758 -0.000001914 18 6 0.000000414 -0.000002307 -0.000001247 19 6 0.000001139 0.000000867 0.000000183 20 6 0.000000589 -0.000001452 -0.000000915 21 6 -0.000000172 -0.000002205 -0.000001077 22 6 -0.000000086 -0.000001418 -0.000000664 23 6 0.000000858 0.000000118 -0.000000262 24 6 0.000001662 0.000000894 -0.000000180 25 6 0.000001417 0.000000160 -0.000000388 26 6 0.000000208 0.000000629 0.000000247 27 6 0.000000971 0.000002273 0.000000789 28 6 0.000001213 0.000002802 0.000001019 29 6 0.000000575 0.000001859 0.000000763 30 6 -0.000000224 0.000000306 0.000000170 31 6 -0.000000346 -0.000000350 0.000000015 32 1 -0.000004060 0.000004162 0.000003304 33 1 -0.000003495 0.000001310 0.000001750 34 1 0.000000696 0.000000816 0.000000185 35 1 0.000000305 -0.000002497 -0.000001296 36 1 -0.000000269 -0.000004833 -0.000002311 37 1 -0.000000875 -0.000003435 -0.000001412 38 1 -0.000000570 -0.000002076 -0.000000833 39 1 0.000002336 0.000002103 0.000000319 40 1 0.000002036 0.000000731 -0.000000253 41 1 0.000001507 0.000003011 0.000001011 42 1 0.000000734 0.000002365 0.000000926 43 1 -0.000000714 -0.000000507 -0.000000039 44 1 -0.000002584 -0.000001274 0.000000232 45 1 -0.000002162 -0.000000888 0.000000219 46 1 0.000003404 -0.000000203 -0.000001158 47 1 0.000003472 -0.000002249 -0.000002195 48 1 0.000003086 -0.000000751 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004833 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000042 Search for a local minimum. Step number 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= -3.64D-12 DEPred=-2.47D-11 R= 1.47D-01 Trust test= 1.47D-01 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.84619545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 -0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 -0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 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2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12152 0.00000 0.00000 0.00000 0.00000 3.12152 D3 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18402 -0.00000 0.00000 0.00000 0.00000 1.18402 D6 -0.93946 0.00000 0.00000 0.00000 0.00000 -0.93946 D7 -3.03589 0.00000 0.00000 0.00000 0.00000 -3.03589 D8 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00955 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 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.944411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963173 7.935150 6.652499 2 9 0 -2.032118 10.792587 2.892841 3 9 0 2.331524 9.568308 -0.072468 4 8 0 1.107680 8.410875 4.417644 5 7 0 1.139606 11.153850 5.063911 6 7 0 2.169609 10.877891 5.888358 7 7 0 2.735995 12.511843 4.433121 8 7 0 -0.479091 7.355690 6.488459 9 7 0 3.707061 4.240200 12.055744 10 6 0 3.099848 11.716703 5.474164 11 6 0 1.497559 12.123467 4.200618 12 6 0 -0.086613 10.387378 5.130829 13 6 0 -0.046797 9.169956 4.171859 14 6 0 -1.327764 8.298845 4.358222 15 6 0 -1.293966 7.069437 3.440509 16 6 0 -1.458098 7.853045 5.791279 17 6 0 -2.195137 7.250783 8.028171 18 6 0 -0.874522 7.014098 7.766935 19 6 0 2.935997 4.712672 11.333162 20 6 0 0.108773 6.431315 8.698231 21 6 0 -0.140785 6.387429 10.075636 22 6 0 0.780811 5.822376 10.942783 23 6 0 1.975723 5.298465 10.436281 24 6 0 2.241158 5.346138 9.063896 25 6 0 1.310406 5.910255 8.204081 26 6 0 0.049443 9.668487 2.734892 27 6 0 1.164449 9.370394 1.952907 28 6 0 1.249237 9.868027 0.661422 29 6 0 0.262428 10.663490 0.101318 30 6 0 -0.854615 10.967670 0.872863 31 6 0 -0.938850 10.468375 2.161515 32 1 0 4.072629 11.761333 5.942219 33 1 0 0.829889 12.506556 3.440818 34 1 0 1.008735 8.009109 5.298365 35 1 0 -2.196733 8.914572 4.111027 36 1 0 -2.751937 7.043126 8.929619 37 1 0 -1.053434 6.814250 10.477920 38 1 0 0.587605 5.791375 12.009056 39 1 0 3.170272 4.940205 8.680038 40 1 0 1.505440 5.945607 7.138539 41 1 0 1.961424 8.760570 2.358339 42 1 0 0.373061 11.032154 -0.911272 43 1 0 -1.659541 11.585415 0.492341 44 1 0 -0.930264 11.037344 4.891363 45 1 0 -0.179709 10.045040 6.163227 46 1 0 -0.401047 6.477160 3.649870 47 1 0 -2.177325 6.448399 3.604663 48 1 0 -1.274208 7.375598 2.392147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813194 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668269 4.225625 4.795681 0.000000 5 N 5.451279 3.860556 5.506087 2.818260 0.000000 6 N 5.965660 5.160902 6.105135 3.062166 1.347877 7 N 7.638867 5.297472 5.397067 4.412436 2.188721 8 N 2.556041 5.210818 7.472684 2.814166 4.367556 9 N 9.345573 12.642419 13.318197 9.082505 10.162486 10 C 7.242157 5.818444 5.997587 4.001682 2.080302 11 C 6.591802 3.992512 5.048129 3.739311 1.346685 12 C 4.074740 2.992954 5.795909 2.416925 1.447609 13 C 4.022881 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976946 5.884976 2.438743 3.838876 15 C 3.721908 3.834926 5.632898 2.919272 5.023957 16 C 1.735999 4.167895 7.189360 2.963320 4.262916 17 C 1.717763 6.240397 9.564619 5.028948 5.928008 18 C 2.540230 6.274855 8.846410 4.134956 5.338596 19 C 8.191042 11.527643 12.410922 8.052567 9.166205 20 C 3.985398 7.570117 9.576352 4.820778 6.047581 21 C 4.698849 8.635687 10.918530 6.137252 7.033886 22 C 6.073530 9.870012 11.737652 7.027418 7.944463 23 C 6.757352 10.156360 11.348655 6.831148 7.990431 24 C 6.293082 9.273975 10.065189 5.680233 7.137424 25 C 4.977056 7.951031 9.106333 4.542169 6.114338 26 C 5.237171 2.370959 3.619282 2.352255 2.969694 27 C 6.417426 3.622727 2.345928 2.645530 3.586039 28 C 7.574525 4.074474 1.341556 4.031443 4.587730 29 C 7.795275 3.615827 2.347506 4.941598 5.063321 30 C 6.859037 2.344670 3.606016 4.790957 4.645047 31 C 5.539319 1.354691 4.061545 3.675828 3.635073 32 H 8.040316 6.892395 6.634551 4.726607 3.121391 33 H 6.752775 3.380689 4.819895 4.219710 2.135455 34 H 4.197047 4.772954 5.746888 0.973076 3.156184 35 H 2.829449 2.244553 6.199525 3.356615 4.129590 36 H 2.454710 7.142779 10.642166 6.093053 6.854624 37 H 4.420109 8.620813 11.417244 6.629221 7.276885 38 H 6.774695 10.722893 12.777703 8.047471 8.791808 39 H 7.120377 9.736883 9.936257 5.870932 7.470567 40 H 4.915589 7.350747 8.112028 3.693106 5.618160 41 H 6.585803 4.512556 2.588095 2.256525 3.704496 42 H 8.827940 4.507056 2.584959 5.983988 6.025381 43 H 7.278149 2.555346 4.507364 5.757015 5.377799 44 H 4.105841 2.295230 6.118574 3.357970 2.080315 45 H 3.526854 3.832188 6.739247 2.715681 2.044150 46 H 4.207851 4.675083 5.556792 2.570017 5.122944 47 H 3.480990 4.404514 6.601882 3.911970 5.939083 48 H 4.616958 3.535666 4.887086 3.293604 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447655 6.414602 0.000000 9 N 9.190177 11.290148 7.630519 0.000000 10 C 1.319282 1.359561 5.732018 9.979178 0.000000 11 C 2.202630 1.318567 5.645624 11.345960 2.086793 12 C 2.430019 3.601009 3.344896 10.006708 3.469657 13 C 3.282662 4.356651 2.974067 10.027442 4.252446 14 C 4.606996 5.853982 2.479454 10.053552 5.703580 15 C 5.700232 6.844389 3.167958 10.355536 6.711068 16 C 4.724339 6.414002 1.300721 8.886790 5.983585 17 C 6.065123 8.057245 2.307928 7.753767 7.382700 18 C 5.265424 7.373965 1.381142 6.861435 6.570153 19 C 8.260942 10.415260 6.489955 1.157538 9.132970 20 C 5.649289 7.878216 2.466404 5.387166 6.875788 21 C 6.560142 8.810351 3.730927 4.830874 7.750896 22 C 7.282459 9.536636 4.876414 3.507835 8.368203 23 C 7.200777 9.415347 5.083659 2.596174 8.190240 24 C 6.378828 8.546126 4.250992 3.510431 7.362582 25 C 5.547811 7.735206 2.869659 4.834082 6.661034 26 C 3.987745 4.264530 4.440455 11.389589 4.582986 27 C 4.332513 4.299991 5.227952 11.612540 4.652975 28 C 5.402571 4.840034 6.576725 12.943876 5.477668 29 C 6.096977 5.319723 7.230972 14.001159 6.166658 30 C 5.857404 5.287002 6.687475 13.824781 6.113166 31 C 4.870275 4.779168 5.350012 12.580558 5.370572 32 H 2.098774 2.151100 6.358162 9.699293 1.080449 33 H 3.230766 2.148938 6.126416 12.281194 3.148186 34 H 3.150497 4.899663 2.014176 8.194376 4.260271 35 H 5.106708 6.113584 3.321533 10.946372 6.145229 36 H 6.940915 8.957832 3.350043 7.703746 8.247780 37 H 6.925696 9.130276 4.066796 5.637160 8.143793 38 H 8.114082 10.352539 5.836259 3.484154 9.172005 39 H 6.637087 8.692215 4.894430 3.489060 7.496900 40 H 5.131423 7.207566 2.519782 5.651058 6.214325 41 H 4.121580 4.356229 4.998769 10.840695 4.443320 42 H 7.034654 6.027892 8.306538 15.012984 6.976945 43 H 6.654321 5.975681 7.432191 14.712746 6.891123 44 H 3.260159 3.978139 4.038422 10.910285 4.128315 45 H 2.507686 4.192817 2.725438 9.139197 3.744964 46 H 5.566465 6.846307 2.972455 9.619733 6.560268 47 H 6.612980 7.848084 3.467485 10.531995 7.687562 48 H 6.029048 6.828493 4.172813 11.314984 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333031 1.550266 0.000000 14 C 4.757628 2.549381 1.560270 0.000000 15 C 5.823539 3.914539 2.549997 1.534531 0.000000 16 C 5.431632 2.956351 2.519632 1.506445 2.483365 17 C 7.213128 4.762215 4.813494 3.913986 4.678850 18 C 6.667162 4.353031 4.272871 3.670876 4.347064 19 C 10.385671 8.933498 8.946994 8.926929 9.259638 20 C 7.386328 5.330569 5.292674 4.938318 5.478916 21 C 8.372701 6.360317 6.527317 6.144204 6.769037 22 C 9.256040 7.441134 7.598463 7.344074 7.883145 23 C 9.257040 7.635318 7.636885 7.540431 7.922628 24 C 8.374760 6.804530 6.617277 6.602957 6.862167 25 C 7.393696 5.607242 5.359707 5.239840 5.551402 26 C 3.205046 2.505160 1.524030 2.531367 3.009602 27 C 3.569675 3.563509 2.535950 3.625588 3.681191 28 C 4.204116 4.693593 3.806596 4.771750 4.692900 29 C 4.523421 5.049162 4.346903 5.122645 5.146822 30 C 4.235864 4.365413 3.842879 4.415226 4.688502 31 C 3.582368 3.090258 2.554043 3.111855 3.648934 32 H 3.129744 4.454817 5.178714 6.607731 7.554653 33 H 1.081590 2.861298 3.526457 4.816838 5.837211 34 H 4.286251 2.623741 1.931510 2.535161 3.104359 35 H 4.894163 2.767988 2.165905 1.093312 2.160812 36 H 8.138276 5.720033 5.871752 4.950027 5.679498 37 H 8.608128 6.503336 6.806547 6.303172 7.046143 38 H 10.094310 8.299868 8.557974 8.275946 8.865311 39 H 8.629162 7.271580 6.968788 7.084552 7.205256 40 H 6.840863 5.127851 4.648339 4.614643 4.772325 41 H 3.862414 3.811516 2.736678 3.877046 3.824734 42 H 5.346671 6.093769 5.429759 6.175059 6.117197 43 H 4.899807 5.042317 4.687669 5.084945 5.405497 44 H 2.747929 1.091580 2.187542 2.818089 4.240466 45 H 3.314351 1.091654 2.179216 2.761389 4.184373 46 H 5.982376 4.193079 2.765703 2.163124 1.091755 47 H 6.787219 4.713365 3.502532 2.171119 1.092226 48 H 5.787532 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764526 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763762 10.335499 6.785589 27 C 4.890113 7.258677 6.596398 10.621767 7.433171 28 C 6.140460 8.542989 7.946294 11.971169 8.814871 29 C 6.575292 8.973360 8.565769 12.989015 9.583414 30 C 5.852853 8.173779 7.947286 12.763682 9.096319 31 C 4.503861 6.807996 6.584597 11.500507 7.753969 32 H 6.773953 7.998821 7.095078 8.946386 7.191442 33 H 5.693393 7.603798 7.196347 11.290235 8.066533 34 H 2.520434 4.276879 3.260451 7.141401 3.854666 35 H 2.120299 4.255844 4.327321 9.806126 5.703013 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737758 2.724222 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671213 3.405930 39 H 6.184770 5.878037 4.636286 2.673148 3.405366 40 H 3.773061 4.023580 2.683425 4.600162 2.149240 41 H 4.929687 7.190511 6.351824 9.893570 7.003712 42 H 7.640947 10.040321 9.644300 14.015372 10.657397 43 H 6.484590 8.710030 8.627452 13.633670 9.850295 44 H 3.350854 5.077156 4.945557 9.820704 6.065258 45 H 2.564657 3.917632 3.498751 8.054192 4.423627 46 H 2.756093 4.794452 4.178841 8.560505 5.074246 47 H 2.696592 4.495727 4.397934 9.428070 5.583097 48 H 3.437422 5.712132 5.401738 10.235172 6.524646 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042887 9.093786 9.061955 7.971361 6.754728 27 C 8.751025 9.672305 9.444914 8.241365 7.146400 28 C 10.132825 11.058621 10.814645 9.593381 8.518181 29 C 10.859755 11.884547 11.769891 10.607422 9.452315 30 C 10.304328 11.425933 11.472125 10.405693 9.165779 31 C 8.940041 10.082322 10.183048 9.164750 7.896089 32 H 7.982282 8.432848 8.146304 7.365723 6.854269 33 H 9.077815 10.047893 10.109699 9.213158 8.150506 34 H 5.174316 6.057491 5.889043 4.773835 3.597134 35 H 6.796317 8.068477 8.396097 7.547152 6.170820 36 H 2.925988 4.245393 5.259718 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343126 9.149837 8.788602 7.530013 6.536117 42 H 11.939415 12.954793 12.814471 11.632908 10.497720 43 H 11.007507 12.181120 12.313522 11.296707 10.024917 44 H 7.008685 8.169661 8.492680 7.736781 6.502441 45 H 5.355985 6.449624 6.740538 6.029442 4.845820 46 H 6.431660 7.417015 7.286544 6.129611 4.898090 47 H 6.784151 7.936654 8.077200 7.109234 5.797285 48 H 7.829247 8.930228 8.921021 7.809529 6.527329 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554545 5.485317 6.280364 7.059675 7.113789 33 H 3.026890 3.487308 3.855222 3.856314 3.435130 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287996 8.332393 9.610023 10.006614 9.160414 37 H 8.325712 9.172171 10.535250 11.145493 10.466496 38 H 10.066366 10.689633 12.075829 12.870021 12.364821 39 H 8.212246 8.300855 9.605832 10.714756 10.652794 40 H 5.947425 6.223843 7.576547 8.563059 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899993 4.950435 4.019815 45 H 3.456556 4.470872 5.687098 6.109394 5.412457 46 H 3.350328 3.701522 4.811677 5.527909 5.299261 47 H 4.010482 4.736434 5.665497 5.999401 5.443905 48 H 2.669619 3.181068 3.946566 4.291781 3.922660 31 32 33 34 35 31 C 0.000000 32 H 6.409398 0.000000 33 H 2.986509 4.162658 0.000000 34 H 4.436317 4.886837 4.869240 0.000000 35 H 2.792342 7.124760 4.744678 3.536193 0.000000 36 H 7.799157 8.818204 8.532613 5.316181 5.198980 37 H 9.084512 8.445279 9.245002 5.701580 6.801162 38 H 11.008109 9.197407 10.888850 7.080188 8.937883 39 H 9.483496 7.405247 9.496130 5.052338 8.091736 40 H 7.155470 6.468718 7.561452 2.809091 5.629090 41 H 3.371487 5.128933 4.060116 3.180577 4.515075 42 H 3.388359 7.822330 4.617710 6.935595 6.025901 43 H 2.133850 7.911377 3.967276 6.558013 4.529555 44 H 2.788525 5.163080 2.713080 3.618782 2.592109 45 H 4.095022 4.590957 3.806555 2.511056 3.091580 46 H 4.293511 7.293224 6.157315 2.655539 3.062373 47 H 4.447101 8.529558 6.765460 3.931339 2.517695 48 H 3.119444 7.773438 5.643905 3.749569 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309661 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747396 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877226 10.190183 7.484677 5.566170 42 H 11.068925 12.228626 13.944413 11.701686 9.589301 43 H 9.644345 11.083464 13.086454 11.598461 9.273429 44 H 5.964879 7.004236 8.971380 8.267017 6.075215 45 H 4.825015 5.460584 7.270224 6.604246 4.538317 46 H 5.807129 6.867424 8.445337 6.357605 4.010991 47 H 5.388788 6.974141 8.871885 7.525349 5.128726 48 H 6.710645 8.108241 9.922753 8.076021 5.683269 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467860 5.947206 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530338 6.492398 6.135802 4.755697 4.369865 47 H 4.901909 6.921629 6.028564 4.926376 4.844847 48 H 3.519745 5.195813 4.634685 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926724921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000005 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3070 744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2216 1142. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 -0.000004111 -0.000002044 2 9 -0.000001158 -0.000001864 -0.000000527 3 9 0.000001936 0.000004328 0.000001542 4 8 0.000000770 0.000001369 0.000000336 5 7 -0.000002786 0.000001205 0.000001458 6 7 -0.000003106 0.000002044 0.000001993 7 7 -0.000004205 0.000003379 0.000002915 8 7 0.000000760 -0.000001274 -0.000000885 9 7 0.000001218 0.000001514 0.000000389 10 6 -0.000003703 0.000003001 0.000002642 11 6 -0.000003313 0.000001589 0.000001736 12 6 -0.000002002 -0.000000263 0.000000496 13 6 0.000000090 -0.000000023 -0.000000042 14 6 0.000000799 -0.000001555 -0.000001049 15 6 0.000002863 -0.000001176 -0.000001505 16 6 0.000000529 -0.000002310 -0.000001343 17 6 -0.000000017 -0.000004022 -0.000001996 18 6 0.000000427 -0.000002179 -0.000001132 19 6 0.000000903 0.000001003 -0.000000038 20 6 0.000000588 -0.000001430 -0.000000921 21 6 -0.000000149 -0.000002271 -0.000000966 22 6 0.000000095 -0.000001559 -0.000000760 23 6 0.000000947 0.000000070 -0.000000223 24 6 0.000001656 0.000000905 0.000000111 25 6 0.000001501 0.000000146 -0.000000371 26 6 0.000000224 0.000000675 0.000000313 27 6 0.000000995 0.000002253 0.000000801 28 6 0.000001266 0.000002791 0.000000957 29 6 0.000000533 0.000001853 0.000000763 30 6 -0.000000237 0.000000288 0.000000207 31 6 -0.000000351 -0.000000243 -0.000000001 32 1 -0.000004037 0.000004188 0.000003339 33 1 -0.000003470 0.000001274 0.000001747 34 1 0.000000708 0.000000814 0.000000253 35 1 0.000000319 -0.000002446 -0.000001305 36 1 -0.000000277 -0.000004877 -0.000002320 37 1 -0.000000910 -0.000003461 -0.000001423 38 1 -0.000000594 -0.000002103 -0.000000887 39 1 0.000002298 0.000002175 0.000000325 40 1 0.000002050 0.000000781 -0.000000280 41 1 0.000001519 0.000003008 0.000001025 42 1 0.000000738 0.000002358 0.000000923 43 1 -0.000000699 -0.000000521 -0.000000032 44 1 -0.000002575 -0.000001262 0.000000223 45 1 -0.000002154 -0.000000872 0.000000240 46 1 0.000003406 -0.000000199 -0.000001164 47 1 0.000003475 -0.000002242 -0.000002189 48 1 0.000003087 -0.000000746 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004877 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000070 Search for a local minimum. Step number 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= -1.96D-11 DEPred=-4.94D-12 R= 3.95D+00 Trust test= 3.95D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.03941360D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 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 0.000023 0.000004 NO Predicted change in Energy=-2.275709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963177 7.935145 6.652502 2 9 0 -2.032116 10.792593 2.892843 3 9 0 2.331515 9.568289 -0.072473 4 8 0 1.107680 8.410881 4.417648 5 7 0 1.139615 11.153855 5.063905 6 7 0 2.169609 10.877907 5.888367 7 7 0 2.736015 12.511829 4.433104 8 7 0 -0.479091 7.355700 6.488466 9 7 0 3.707064 4.240200 12.055744 10 6 0 3.099855 11.716706 5.474164 11 6 0 1.497580 12.123452 4.200595 12 6 0 -0.086608 10.387388 5.130827 13 6 0 -0.046796 9.169962 4.171862 14 6 0 -1.327766 8.298856 4.358229 15 6 0 -1.293976 7.069449 3.440513 16 6 0 -1.458099 7.853053 5.791285 17 6 0 -2.195142 7.250769 8.028170 18 6 0 -0.874524 7.014096 7.766939 19 6 0 2.935999 4.712672 11.333163 20 6 0 0.108772 6.431314 8.698234 21 6 0 -0.140802 6.387392 10.075634 22 6 0 0.780794 5.822338 10.942781 23 6 0 1.975724 5.298465 10.436283 24 6 0 2.241176 5.346174 9.063902 25 6 0 1.310422 5.910290 8.204088 26 6 0 0.049442 9.668488 2.734894 27 6 0 1.164445 9.370388 1.952906 28 6 0 1.249231 9.868015 0.661419 29 6 0 0.262423 10.663479 0.101315 30 6 0 -0.854617 10.967665 0.872862 31 6 0 -0.938850 10.468377 2.161516 32 1 0 4.072631 11.761342 5.942228 33 1 0 0.829919 12.506528 3.440781 34 1 0 1.008735 8.009116 5.298371 35 1 0 -2.196733 8.914587 4.111038 36 1 0 -2.751944 7.043102 8.929614 37 1 0 -1.053466 6.814182 10.477917 38 1 0 0.587575 5.791309 12.009050 39 1 0 3.170303 4.940269 8.680047 40 1 0 1.505469 5.945668 7.138549 41 1 0 1.961419 8.760563 2.358338 42 1 0 0.373054 11.032138 -0.911278 43 1 0 -1.659542 11.585411 0.492339 44 1 0 -0.930257 11.037357 4.891362 45 1 0 -0.179702 10.045054 6.163226 46 1 0 -0.401057 6.477170 3.649867 47 1 0 -2.177336 6.448413 3.604672 48 1 0 -1.274226 7.375612 2.392152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813202 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668272 4.225624 4.795681 0.000000 5 N 5.451296 3.860556 5.506090 2.818257 0.000000 6 N 5.965672 5.160904 6.105156 3.062176 1.347877 7 N 7.638884 5.297476 5.397061 4.412425 2.188721 8 N 2.556041 5.210817 7.472682 2.814166 4.367558 9 N 9.345574 12.642420 13.318195 9.082504 10.162492 10 C 7.242171 5.818447 5.997602 4.001683 2.080302 11 C 6.591822 3.992513 5.048110 3.739294 1.346685 12 C 4.074756 2.992953 5.795910 2.416925 1.447609 13 C 4.022887 2.865364 4.881538 1.403364 2.477729 14 C 2.840870 2.976943 5.884974 2.438744 3.838876 15 C 3.721899 3.834918 5.632891 2.919278 5.023957 16 C 1.735999 4.167896 7.189358 2.963321 4.262921 17 C 1.717763 6.240406 9.564619 5.028951 5.928031 18 C 2.540231 6.274860 8.846410 4.134959 5.338609 19 C 8.191043 11.527645 12.410920 8.052567 9.166211 20 C 3.985398 7.570120 9.576351 4.820780 6.047593 21 C 4.698848 8.635702 10.918541 6.137265 7.033923 22 C 6.073530 9.870025 11.737661 7.027429 7.944495 23 C 6.757353 10.156362 11.348653 6.831149 7.990439 24 C 6.293084 9.273968 10.065176 5.680222 7.137407 25 C 4.977058 7.951023 9.106319 4.542156 6.114319 26 C 5.237176 2.370959 3.619282 2.352255 2.969694 27 C 6.417428 3.622727 2.345928 2.645530 3.586040 28 C 7.574526 4.074474 1.341556 4.031444 4.587732 29 C 7.795277 3.615827 2.347506 4.941598 5.063322 30 C 6.859041 2.344670 3.606016 4.790957 4.645048 31 C 5.539325 1.354691 4.061545 3.675827 3.635073 32 H 8.040328 6.892399 6.634576 4.726613 3.121391 33 H 6.752797 3.380688 4.819855 4.219686 2.135454 34 H 4.197050 4.772953 5.746889 0.973076 3.156182 35 H 2.829449 2.244550 6.199526 3.356616 4.129587 36 H 2.454709 7.142789 10.642166 6.093058 6.854650 37 H 4.420108 8.620838 11.417265 6.629242 7.276942 38 H 6.774694 10.722912 12.777719 8.047487 8.791854 39 H 7.120379 9.736867 9.936234 5.870912 7.470531 40 H 4.915593 7.350728 8.112001 3.693076 5.618114 41 H 6.585803 4.512556 2.588095 2.256525 3.704497 42 H 8.827942 4.507057 2.584959 5.983988 6.025382 43 H 7.278154 2.555346 4.507364 5.757014 5.377800 44 H 4.105861 2.295230 6.118576 3.357970 2.080315 45 H 3.526873 3.832187 6.739248 2.715679 2.044149 46 H 4.207845 4.675074 5.556779 2.570022 5.122944 47 H 3.480974 4.404508 6.601876 3.911974 5.939083 48 H 4.616948 3.535653 4.887082 3.293613 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447659 6.414600 0.000000 9 N 9.190183 11.290148 7.630519 0.000000 10 C 1.319282 1.359562 5.732018 9.979180 0.000000 11 C 2.202630 1.318566 5.645621 11.345962 2.086793 12 C 2.430018 3.601009 3.344900 10.006714 3.469656 13 C 3.282669 4.356646 2.974068 10.027443 4.252448 14 C 4.607001 5.853979 2.479455 10.053553 5.703581 15 C 5.700242 6.844382 3.167963 10.355542 6.711072 16 C 4.724344 6.414004 1.300721 8.886791 5.983588 17 C 6.065141 8.057268 2.307927 7.753768 7.382718 18 C 5.265435 7.373976 1.381142 6.861435 6.570163 19 C 8.260949 10.415261 6.489956 1.157538 9.132973 20 C 5.649300 7.878224 2.466404 5.387166 6.875796 21 C 6.560178 8.810389 3.730930 4.830873 7.750934 22 C 7.282492 9.536670 4.876416 3.507834 8.368236 23 C 7.200785 9.415351 5.083659 2.596174 8.190245 24 C 6.378811 8.546098 4.250991 3.510430 7.362556 25 C 5.547791 7.735177 2.869656 4.834082 6.661007 26 C 3.987755 4.264526 4.440455 11.389590 4.582992 27 C 4.332530 4.299984 5.227951 11.612539 4.652986 28 C 5.402589 4.840030 6.576724 12.943875 5.477681 29 C 6.096991 5.319723 7.230971 14.001159 6.166670 30 C 5.857413 5.287003 6.687475 13.824781 6.113174 31 C 4.870282 4.779168 5.350012 12.580559 5.370578 32 H 2.098774 2.151100 6.358163 9.699294 1.080449 33 H 3.230766 2.148938 6.126411 12.281194 3.148186 34 H 3.150505 4.899654 2.014176 8.194376 4.260271 35 H 5.106707 6.113581 3.321533 10.946372 6.145228 36 H 6.940937 8.957861 3.350042 7.703748 8.247804 37 H 6.925752 9.130340 4.066801 5.637159 8.143854 38 H 8.114128 10.352591 5.836262 3.484154 9.172056 39 H 6.637049 8.692161 4.894427 3.489060 7.496849 40 H 5.131376 7.207506 2.519777 5.651058 6.214267 41 H 4.121600 4.356219 4.998768 10.840693 4.443331 42 H 7.034668 6.027892 8.306536 15.012984 6.976958 43 H 6.654328 5.975684 7.432191 14.712747 6.891131 44 H 3.260155 3.978143 4.038426 10.910291 4.128314 45 H 2.507679 4.192817 2.725443 9.139204 3.744960 46 H 5.566479 6.846298 2.972465 9.619743 6.560273 47 H 6.612988 7.848079 3.467488 10.531998 7.687565 48 H 6.029061 6.828487 4.172819 11.314993 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333021 1.550266 0.000000 14 C 4.757622 2.549382 1.560270 0.000000 15 C 5.823527 3.914540 2.549997 1.534531 0.000000 16 C 5.431634 2.956357 2.519634 1.506445 2.483365 17 C 7.213152 4.762235 4.813502 3.913986 4.678842 18 C 6.667174 4.353044 4.272876 3.670877 4.347064 19 C 10.385674 8.933505 8.946995 8.926931 9.259644 20 C 7.386338 5.330580 5.292678 4.938319 5.478919 21 C 8.372740 6.360348 6.527332 6.144208 6.769036 22 C 9.256073 7.441160 7.598476 7.344078 7.883145 23 C 9.257044 7.635326 7.636887 7.540432 7.922633 24 C 8.374736 6.804520 6.617268 6.602956 6.862178 25 C 7.393671 5.607230 5.359697 5.239838 5.551413 26 C 3.205033 2.505160 1.524030 2.531366 3.009598 27 C 3.569656 3.563510 2.535950 3.625586 3.681186 28 C 4.204099 4.693594 3.806596 4.771748 4.692893 29 C 4.523409 5.049162 4.346903 5.122642 5.146812 30 C 4.235857 4.365413 3.842878 4.415224 4.688493 31 C 3.582361 3.090257 2.554042 3.111853 3.648926 32 H 3.129744 4.454817 5.178719 6.607734 7.554662 33 H 1.081590 2.861299 3.526441 4.816827 5.837188 34 H 4.286239 2.623742 1.931510 2.535163 3.104366 35 H 4.894158 2.767985 2.165904 1.093312 2.160811 36 H 8.138307 5.720057 5.871760 4.950026 5.679489 37 H 8.608191 6.503382 6.806571 6.303180 7.046138 38 H 10.094360 8.299904 8.557993 8.275952 8.865309 39 H 8.629114 7.271556 6.968771 7.084549 7.205270 40 H 6.840808 5.127819 4.648315 4.614638 4.772342 41 H 3.862393 3.811518 2.736678 3.877045 3.824732 42 H 5.346660 6.093769 5.429759 6.175057 6.117187 43 H 4.899804 5.042317 4.687668 5.084942 5.405487 44 H 2.747937 1.091580 2.187543 2.818090 4.240465 45 H 3.314353 1.091653 2.179216 2.761390 4.184376 46 H 5.982360 4.193081 2.765703 2.163124 1.091755 47 H 6.787209 4.713366 3.502533 2.171119 1.092227 48 H 5.787517 4.240468 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595383 2.535452 1.474387 4.229632 0.000000 21 C 4.715833 3.026193 2.502235 3.721930 1.400517 22 C 5.972801 4.403586 3.774432 2.455333 2.420838 23 C 6.316095 5.196789 4.265290 1.438636 2.790997 24 C 5.538871 4.937726 3.764527 2.456348 2.420411 25 C 4.154594 3.757234 2.486659 3.723963 1.399860 26 C 3.861349 6.237170 5.763765 10.335499 6.785591 27 C 4.890112 7.258680 6.596399 10.621766 7.433172 28 C 6.140459 8.542991 7.946295 11.971168 8.814872 29 C 6.575291 8.973363 8.565771 12.989015 9.583415 30 C 5.852853 8.173785 7.947289 12.763683 9.096321 31 C 4.503861 6.808002 6.584600 11.500508 7.753972 32 H 6.773956 7.998838 7.095087 8.946388 7.191450 33 H 5.693393 7.603823 7.196358 11.290237 8.066542 34 H 2.520434 4.276882 3.260453 7.141401 3.854668 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208476 6.600049 2.934540 37 H 4.817416 2.737754 2.724223 4.589511 2.159782 38 H 6.862665 5.071582 4.650640 2.671212 3.405930 39 H 6.184768 5.878040 4.636286 2.673148 3.405366 40 H 3.773058 4.023585 2.683426 4.600161 2.149240 41 H 4.929686 7.190512 6.351825 9.893568 7.003712 42 H 7.640946 10.040323 9.644301 14.015372 10.657398 43 H 6.484591 8.710037 8.627455 13.633672 9.850298 44 H 3.350861 5.077178 4.945571 9.820711 6.065269 45 H 2.564665 3.917657 3.498768 8.054199 4.423641 46 H 2.756095 4.794447 4.178844 8.560515 5.074252 47 H 2.696589 4.495711 4.397929 9.428073 5.583096 48 H 3.437421 5.712124 5.401739 10.235180 6.524649 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042901 9.093797 9.061956 7.971351 6.754717 27 C 8.751037 9.672315 9.444914 8.241354 7.146388 28 C 10.132837 11.058632 10.814645 9.593369 8.518168 29 C 10.859768 11.884559 11.769891 10.607411 9.452303 30 C 10.304342 11.425945 11.472126 10.405683 9.165769 31 C 8.940055 10.082334 10.183049 9.164741 7.896079 32 H 7.982318 8.432881 8.146308 7.365695 6.854241 33 H 9.077852 10.047925 10.109703 9.213133 8.150481 34 H 5.174328 6.057501 5.889044 4.773825 3.597121 35 H 6.796320 8.068480 8.396097 7.547149 6.170817 36 H 2.925984 4.245391 5.259720 5.275306 4.279307 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873660 3.407017 2.153993 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146542 1.083821 41 H 8.343137 9.149846 8.788601 7.530000 6.536103 42 H 11.939428 12.954804 12.814471 11.632896 10.497708 43 H 11.007522 12.181133 12.313524 11.296698 10.024907 44 H 7.008715 8.169687 8.492688 7.736772 6.502431 45 H 5.356019 6.449653 6.740547 6.029432 4.845808 46 H 6.431662 7.417018 7.286554 6.129627 4.898106 47 H 6.784139 7.936645 8.077202 7.109246 5.797297 48 H 7.829248 8.930230 8.921028 7.809540 6.527340 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554555 5.485335 6.280384 7.059692 7.113802 33 H 3.026862 3.487271 3.855183 3.856283 3.435109 34 H 3.200808 3.615168 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018361 4.062289 36 H 7.288002 8.332395 9.610025 10.006618 9.160420 37 H 8.325736 9.172193 10.535272 11.145516 10.466520 38 H 10.066383 10.689649 12.075846 12.870039 12.364840 39 H 8.212227 8.300834 9.605810 10.714735 10.652776 40 H 5.947401 6.223816 7.576521 8.563035 8.369546 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899995 4.950436 4.019816 45 H 3.456555 4.470872 5.687098 6.109394 5.412456 46 H 3.350319 3.701511 4.811664 5.527894 5.299248 47 H 4.010479 4.736430 5.665490 5.999393 5.443897 48 H 2.669616 3.181066 3.946561 4.291770 3.922647 31 32 33 34 35 31 C 0.000000 32 H 6.409406 0.000000 33 H 2.986491 4.162658 0.000000 34 H 4.436317 4.886841 4.869223 0.000000 35 H 2.792341 7.124759 4.744672 3.536192 0.000000 36 H 7.799165 8.818225 8.532646 5.316185 5.198979 37 H 9.084537 8.445338 9.245065 5.701600 6.801169 38 H 11.008127 9.197458 10.888899 7.080202 8.937887 39 H 9.483478 7.405193 9.496082 5.052320 8.091731 40 H 7.155449 6.468660 7.561398 2.809060 5.629085 41 H 3.371488 5.128953 4.060078 3.180577 4.515076 42 H 3.388359 7.822349 4.617680 6.935595 6.025901 43 H 2.133850 7.911388 3.967264 6.558013 4.529555 44 H 2.788525 5.163077 2.713092 3.618782 2.592107 45 H 4.095021 4.590951 3.806560 2.511056 3.091576 46 H 4.293500 7.293236 6.157287 2.655548 3.062373 47 H 4.447096 8.529565 6.765442 3.931343 2.517697 48 H 3.119433 7.773451 5.643877 3.749579 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309649 0.000000 38 H 4.711932 2.466506 0.000000 39 H 6.289452 4.958237 4.298490 0.000000 40 H 4.747404 4.295794 4.958643 2.481676 0.000000 41 H 8.267232 8.877246 10.190199 7.484654 5.566142 42 H 11.068928 12.228649 13.944431 11.701665 9.589277 43 H 9.644352 11.083489 13.086474 11.598443 9.273409 44 H 5.964905 7.004283 8.971416 8.266995 6.075187 45 H 4.825044 5.460636 7.270262 6.604222 4.538284 46 H 5.807123 6.867422 8.445338 6.357624 4.011014 47 H 5.388769 6.974121 8.871871 7.525369 5.128751 48 H 6.710635 8.108239 9.922754 8.076036 5.683284 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947207 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530330 6.492382 6.135789 4.755698 4.369871 47 H 4.901906 6.921620 6.028556 4.926376 4.844850 48 H 3.519749 5.195802 4.634670 4.446654 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367021 0.0722907 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923193598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000021 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 2579 2507. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000032 -0.000004489 -0.000002191 2 9 -0.000001203 -0.000001741 -0.000000553 3 9 0.000001963 0.000004344 0.000001518 4 8 0.000000680 0.000001173 0.000000504 5 7 -0.000002888 0.000000875 0.000001322 6 7 -0.000002860 0.000001969 0.000001891 7 7 -0.000003861 0.000002829 0.000002702 8 7 0.000000781 -0.000001388 -0.000000968 9 7 0.000001190 0.000001546 0.000000371 10 6 -0.000003708 0.000003517 0.000002834 11 6 -0.000003634 0.000002119 0.000002294 12 6 -0.000001936 -0.000000525 0.000000350 13 6 -0.000000196 0.000000072 0.000000133 14 6 0.000001020 -0.000001450 -0.000000975 15 6 0.000002812 -0.000001161 -0.000001391 16 6 0.000000675 -0.000002060 -0.000001190 17 6 0.000000018 -0.000003649 -0.000001799 18 6 0.000000418 -0.000002351 -0.000001369 19 6 0.000001192 0.000000785 0.000000210 20 6 0.000000544 -0.000001442 -0.000000853 21 6 -0.000000188 -0.000002210 -0.000001098 22 6 -0.000000110 -0.000001393 -0.000000703 23 6 0.000000881 0.000000119 -0.000000201 24 6 0.000001590 0.000000933 -0.000000250 25 6 0.000001512 0.000000111 -0.000000420 26 6 0.000000275 0.000000633 0.000000190 27 6 0.000001086 0.000002206 0.000000761 28 6 0.000001113 0.000002821 0.000001058 29 6 0.000000638 0.000001884 0.000000696 30 6 -0.000000182 0.000000276 0.000000194 31 6 -0.000000419 -0.000000319 -0.000000086 32 1 -0.000004058 0.000004157 0.000003301 33 1 -0.000003473 0.000001342 0.000001694 34 1 0.000000669 0.000000886 0.000000101 35 1 0.000000319 -0.000002488 -0.000001315 36 1 -0.000000246 -0.000004817 -0.000002278 37 1 -0.000000870 -0.000003417 -0.000001412 38 1 -0.000000571 -0.000002076 -0.000000806 39 1 0.000002355 0.000002095 0.000000322 40 1 0.000002025 0.000000738 -0.000000251 41 1 0.000001487 0.000003036 0.000001022 42 1 0.000000730 0.000002356 0.000000953 43 1 -0.000000732 -0.000000511 -0.000000024 44 1 -0.000002639 -0.000001272 0.000000148 45 1 -0.000002212 -0.000000841 0.000000297 46 1 0.000003443 -0.000000198 -0.000001166 47 1 0.000003496 -0.000002244 -0.000002203 48 1 0.000003107 -0.000000778 -0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004817 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000071 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= 6.37D-12 DEPred=-2.28D-11 R=-2.80D-01 Trust test=-2.80D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-9.00866939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 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D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.519303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963172 7.935158 6.652504 2 9 0 -2.032121 10.792586 2.892835 3 9 0 2.331524 9.568301 -0.072468 4 8 0 1.107678 8.410882 4.417648 5 7 0 1.139604 11.153853 5.063913 6 7 0 2.169598 10.877900 5.888374 7 7 0 2.736005 12.511834 4.433125 8 7 0 -0.479092 7.355692 6.488459 9 7 0 3.707064 4.240192 12.055736 10 6 0 3.099844 11.716704 5.474180 11 6 0 1.497569 12.123460 4.200614 12 6 0 -0.086617 10.387384 5.130826 13 6 0 -0.046800 9.169960 4.171859 14 6 0 -1.327765 8.298848 4.358224 15 6 0 -1.293966 7.069438 3.440512 16 6 0 -1.458099 7.853050 5.791281 17 6 0 -2.195134 7.250792 8.028174 18 6 0 -0.874520 7.014102 7.766937 19 6 0 2.936000 4.712666 11.333156 20 6 0 0.108775 6.431317 8.698231 21 6 0 -0.140786 6.387420 10.075634 22 6 0 0.780810 5.822364 10.942779 23 6 0 1.975725 5.298462 10.436277 24 6 0 2.241164 5.346146 9.063893 25 6 0 1.310410 5.910265 8.204080 26 6 0 0.049442 9.668487 2.734891 27 6 0 1.164448 9.370392 1.952907 28 6 0 1.249236 9.868021 0.661420 29 6 0 0.262427 10.663483 0.101314 30 6 0 -0.854616 10.967664 0.872858 31 6 0 -0.938852 10.468373 2.161510 32 1 0 4.072620 11.761336 5.942245 33 1 0 0.829909 12.506543 3.440803 34 1 0 1.008731 8.009113 5.298368 35 1 0 -2.196735 8.914574 4.111028 36 1 0 -2.751933 7.043138 8.929624 37 1 0 -1.053438 6.814234 10.477920 38 1 0 0.587602 5.791355 12.009052 39 1 0 3.170280 4.940219 8.680034 40 1 0 1.505447 5.945624 7.138538 41 1 0 1.961423 8.760570 2.358341 42 1 0 0.373061 11.032143 -0.911277 43 1 0 -1.659542 11.585407 0.492333 44 1 0 -0.930266 11.037351 4.891355 45 1 0 -0.179719 10.045048 6.163224 46 1 0 -0.401046 6.477163 3.649873 47 1 0 -2.177325 6.448400 3.604668 48 1 0 -1.274210 7.375598 2.392150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813196 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668267 4.225625 4.795681 0.000000 5 N 5.451274 3.860561 5.506093 2.818257 0.000000 6 N 5.965647 5.160908 6.105154 3.062170 1.347877 7 N 7.638862 5.297483 5.397070 4.412425 2.188721 8 N 2.556041 5.210820 7.472681 2.814165 4.367555 9 N 9.345574 12.642423 13.318190 9.082503 10.162488 10 C 7.242147 5.818453 5.997604 4.001680 2.080302 11 C 6.591802 3.992521 5.048124 3.739299 1.346685 12 C 4.074737 2.992954 5.795910 2.416925 1.447609 13 C 4.022880 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976947 5.884976 2.438743 3.838876 15 C 3.721909 3.834925 5.632897 2.919274 5.023957 16 C 1.735999 4.167897 7.189359 2.963318 4.262913 17 C 1.717763 6.240400 9.564617 5.028945 5.928003 18 C 2.540231 6.274858 8.846407 4.134954 5.338593 19 C 8.191043 11.527647 12.410915 8.052565 9.166206 20 C 3.985398 7.570120 9.576348 4.820775 6.047580 21 C 4.698849 8.635695 10.918530 6.137252 7.033891 22 C 6.073530 9.870020 11.737650 7.027418 7.944469 23 C 6.757352 10.156364 11.348649 6.831146 7.990431 24 C 6.293083 9.273976 10.065180 5.680228 7.137418 25 C 4.977056 7.951031 9.106324 4.542163 6.114330 26 C 5.237171 2.370959 3.619282 2.352255 2.969699 27 C 6.417425 3.622727 2.345928 2.645530 3.586043 28 C 7.574524 4.074474 1.341556 4.031444 4.587736 29 C 7.795276 3.615827 2.347506 4.941598 5.063327 30 C 6.859038 2.344670 3.606016 4.790957 4.645054 31 C 5.539320 1.354691 4.061545 3.675828 3.635079 32 H 8.040303 6.892404 6.634575 4.726608 3.121391 33 H 6.752780 3.380699 4.819874 4.219695 2.135455 34 H 4.197043 4.772954 5.746888 0.973076 3.156182 35 H 2.829448 2.244554 6.199526 3.356615 4.129591 36 H 2.454710 7.142781 10.642164 6.093050 6.854617 37 H 4.420109 8.620825 11.417247 6.629223 7.276895 38 H 6.774695 10.722903 12.777703 8.047472 8.791817 39 H 7.120377 9.736881 9.936244 5.870925 7.470557 40 H 4.915590 7.350742 8.112015 3.693096 5.618145 41 H 6.585801 4.512557 2.588095 2.256525 3.704498 42 H 8.827941 4.507056 2.584959 5.983988 6.025388 43 H 7.278151 2.555346 4.507364 5.757015 5.377807 44 H 4.105844 2.295229 6.118572 3.357970 2.080315 45 H 3.526846 3.832186 6.739249 2.715682 2.044149 46 H 4.207853 4.675081 5.556788 2.570019 5.122943 47 H 3.480992 4.404514 6.601881 3.911971 5.939083 48 H 4.616959 3.535664 4.887086 3.293607 5.219198 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447652 6.414596 0.000000 9 N 9.190175 11.290138 7.630519 0.000000 10 C 1.319282 1.359561 5.732012 9.979169 0.000000 11 C 2.202629 1.318566 5.645621 11.345957 2.086793 12 C 2.430019 3.601010 3.344900 10.006716 3.469657 13 C 3.282667 4.356648 2.974068 10.027443 4.252448 14 C 4.606997 5.853981 2.479454 10.053551 5.703580 15 C 5.700235 6.844386 3.167955 10.355531 6.711069 16 C 4.724333 6.413997 1.300721 8.886790 5.983579 17 C 6.065109 8.057238 2.307928 7.753767 7.382686 18 C 5.265414 7.373958 1.381142 6.861435 6.570142 19 C 8.260940 10.415250 6.489955 1.157538 9.132961 20 C 5.649282 7.878207 2.466404 5.387166 6.875777 21 C 6.560139 8.810350 3.730928 4.830874 7.750891 22 C 7.282458 9.536634 4.876415 3.507835 8.368198 23 C 7.200773 9.415338 5.083659 2.596174 8.190230 24 C 6.378820 8.546108 4.250991 3.510431 7.362566 25 C 5.547800 7.735188 2.869657 4.834082 6.661017 26 C 3.987756 4.264533 4.440455 11.389589 4.582996 27 C 4.332529 4.299992 5.227951 11.612536 4.652988 28 C 5.402589 4.840040 6.576723 12.943871 5.477685 29 C 6.096994 5.319734 7.230971 14.001157 6.166676 30 C 5.857417 5.287015 6.687476 13.824781 6.113181 31 C 4.870286 4.779177 5.350013 12.580559 5.370584 32 H 2.098774 2.151100 6.358154 9.699279 1.080449 33 H 3.230766 2.148938 6.126414 12.281191 3.148186 34 H 3.150500 4.899654 2.014173 8.194376 4.260268 35 H 5.106708 6.113587 3.321533 10.946372 6.145230 36 H 6.940898 8.957824 3.350043 7.703747 8.247764 37 H 6.925696 9.130283 4.066798 5.637160 8.143793 38 H 8.114083 10.352542 5.836260 3.484154 9.172004 39 H 6.637076 8.692191 4.894428 3.489060 7.496880 40 H 5.131408 7.207541 2.519779 5.651058 6.214302 41 H 4.121596 4.356224 4.998767 10.840690 4.443330 42 H 7.034671 6.027904 8.306537 15.012981 6.976965 43 H 6.654332 5.975696 7.432192 14.712748 6.891139 44 H 3.260157 3.978142 4.038429 10.910296 4.128315 45 H 2.507683 4.192817 2.725443 9.139209 3.744962 46 H 5.566469 6.846300 2.972452 9.619727 6.560268 47 H 6.612981 7.848082 3.467481 10.531988 7.687562 48 H 6.029056 6.828493 4.172811 11.314979 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333027 1.550266 0.000000 14 C 4.757627 2.549381 1.560270 0.000000 15 C 5.823535 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956351 2.519632 1.506445 2.483365 17 C 7.213125 4.762214 4.813493 3.913986 4.678850 18 C 6.667159 4.353034 4.272871 3.670875 4.347062 19 C 10.385668 8.933506 8.946995 8.926929 9.259633 20 C 7.386325 5.330574 5.292675 4.938317 5.478913 21 C 8.372707 6.360328 6.527321 6.144205 6.769034 22 C 9.256044 7.441145 7.598467 7.344075 7.883141 23 C 9.257036 7.635325 7.636886 7.540430 7.922623 24 C 8.374748 6.804532 6.617275 6.602956 6.862164 25 C 7.393684 5.607242 5.359704 5.239838 5.551399 26 C 3.205045 2.505160 1.524030 2.531367 3.009601 27 C 3.569670 3.563510 2.535950 3.625587 3.681190 28 C 4.204113 4.693594 3.806596 4.771750 4.692898 29 C 4.523424 5.049163 4.346903 5.122645 5.146820 30 C 4.235871 4.365414 3.842879 4.415227 4.688501 31 C 3.582374 3.090258 2.554043 3.111855 3.648932 32 H 3.129744 4.454818 5.178717 6.607731 7.554655 33 H 1.081590 2.861299 3.526450 4.816837 5.837204 34 H 4.286243 2.623743 1.931510 2.535160 3.104357 35 H 4.894166 2.767987 2.165905 1.093312 2.160812 36 H 8.138273 5.720031 5.871750 4.950026 5.679499 37 H 8.608141 6.503350 6.806553 6.303175 7.046140 38 H 10.094320 8.299882 8.557980 8.275948 8.865307 39 H 8.629144 7.271579 6.968784 7.084549 7.205252 40 H 6.840842 5.127846 4.648332 4.614639 4.772323 41 H 3.862404 3.811517 2.736678 3.877045 3.824733 42 H 5.346674 6.093769 5.429759 6.175059 6.117196 43 H 4.899817 5.042318 4.687669 5.084945 5.405496 44 H 2.747934 1.091580 2.187542 2.818091 4.240467 45 H 3.314352 1.091654 2.179216 2.761386 4.184371 46 H 5.982368 4.193079 2.765703 2.163124 1.091755 47 H 6.787217 4.713365 3.502532 2.171119 1.092226 48 H 5.787530 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538871 4.937725 3.764527 2.456348 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763762 10.335498 6.785588 27 C 4.890112 7.258676 6.596396 10.621764 7.433169 28 C 6.140459 8.542988 7.946292 11.971165 8.814868 29 C 6.575292 8.973360 8.565769 12.989013 9.583413 30 C 5.852854 8.173780 7.947287 12.763683 9.096319 31 C 4.503861 6.807997 6.584598 11.500509 7.753970 32 H 6.773946 7.998803 7.095064 8.946372 7.191427 33 H 5.693393 7.603801 7.196348 11.290233 8.066533 34 H 2.520430 4.276874 3.260447 7.141399 3.854663 35 H 2.120299 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737756 2.724223 4.589512 2.159782 38 H 6.862663 5.071583 4.650640 2.671213 3.405930 39 H 6.184769 5.878039 4.636286 2.673148 3.405366 40 H 3.773059 4.023583 2.683426 4.600161 2.149240 41 H 4.929685 7.190508 6.351821 9.893564 7.003708 42 H 7.640947 10.040321 9.644299 14.015369 10.657396 43 H 6.484591 8.710032 8.627454 13.633672 9.850297 44 H 3.350858 5.077161 4.945565 9.820715 6.065267 45 H 2.564655 3.917628 3.498754 8.054203 4.423634 46 H 2.756093 4.794453 4.178839 8.560500 5.074242 47 H 2.696591 4.495727 4.397931 9.428063 5.583093 48 H 3.437421 5.712132 5.401737 10.235167 6.524643 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093789 9.061955 7.971357 6.754724 27 C 8.751025 9.672305 9.444911 8.241358 7.146393 28 C 10.132826 11.058621 10.814641 9.593374 8.518173 29 C 10.859758 11.884549 11.769889 10.607416 9.452309 30 C 10.304333 11.425938 11.472125 10.405689 9.165775 31 C 8.940047 10.082327 10.183049 9.164747 7.896086 32 H 7.982271 8.432837 8.146289 7.365703 6.854249 33 H 9.077824 10.047901 10.109697 9.213147 8.150495 34 H 5.174316 6.057491 5.889042 4.773831 3.597129 35 H 6.796319 8.068479 8.396097 7.547151 6.170819 36 H 2.925986 4.245392 5.259719 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343125 9.149835 8.788597 7.530005 6.536108 42 H 11.939418 12.954795 12.814469 11.632901 10.497713 43 H 11.007513 12.181126 12.313524 11.296704 10.024914 44 H 7.008700 8.169676 8.492690 7.736786 6.502445 45 H 5.355997 6.449638 6.740549 6.029447 4.845824 46 H 6.431655 7.417009 7.286539 6.129607 4.898087 47 H 6.784144 7.936647 8.077193 7.109229 5.797281 48 H 7.829245 8.930224 8.921017 7.809525 6.527326 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554557 5.485334 6.280386 7.059697 7.113808 33 H 3.026880 3.487290 3.855204 3.856305 3.435130 34 H 3.200808 3.615167 5.001466 5.883198 5.640055 35 H 2.739972 4.020299 4.968256 5.018363 4.062291 36 H 7.287995 8.332391 9.610022 10.006614 9.160415 37 H 8.325719 9.172175 10.535254 11.145500 10.466505 38 H 10.066371 10.689635 12.075831 12.870026 12.364828 39 H 8.212239 8.300845 9.605821 10.714746 10.652787 40 H 5.947416 6.223831 7.576535 8.563048 8.369559 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975055 4.899991 4.950433 4.019814 45 H 3.456556 4.470874 5.687099 6.109395 5.412456 46 H 3.350325 3.701519 4.811673 5.527906 5.299258 47 H 4.010482 4.736433 5.665496 5.999401 5.443904 48 H 2.669619 3.181068 3.946566 4.291780 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409412 0.000000 33 H 2.986510 4.162658 0.000000 34 H 4.436317 4.886836 4.869230 0.000000 35 H 2.792343 7.124761 4.744683 3.536191 0.000000 36 H 7.799158 8.818183 8.532617 5.316176 5.198979 37 H 9.084521 8.445273 9.245020 5.701582 6.801166 38 H 11.008116 9.197400 10.888863 7.080189 8.937885 39 H 9.483491 7.405224 9.496112 5.052333 8.091734 40 H 7.155463 6.468694 7.561432 2.809081 5.629087 41 H 3.371488 5.128949 4.060094 3.180576 4.515075 42 H 3.388359 7.822354 4.617701 6.935595 6.025903 43 H 2.133850 7.911395 3.967283 6.558013 4.529557 44 H 2.788524 5.163079 2.713087 3.618784 2.592111 45 H 4.095021 4.590954 3.806558 2.511059 3.091575 46 H 4.293508 7.293226 6.157303 2.655538 3.062373 47 H 4.447101 8.529558 6.765457 3.931336 2.517696 48 H 3.119442 7.773446 5.643898 3.749569 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711934 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877228 10.190183 7.484665 5.566158 42 H 11.068925 12.228633 13.944417 11.701676 9.589290 43 H 9.644347 11.083475 13.086463 11.598455 9.273422 44 H 5.964883 7.004256 8.971399 8.267018 6.075213 45 H 4.825010 5.460600 7.270240 6.604249 4.538314 46 H 5.807131 6.867420 8.445331 6.357601 4.010989 47 H 5.388789 6.974134 8.871876 7.525346 5.128725 48 H 6.710645 8.108239 9.922750 8.076017 5.683266 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947204 4.492617 0.000000 45 H 4.550989 7.164390 6.059834 1.779224 0.000000 46 H 3.530335 6.492394 6.135799 4.755699 4.369865 47 H 4.901908 6.921628 6.028564 4.926378 4.844845 48 H 3.519746 5.195812 4.634683 4.446658 4.748144 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926983002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000009 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2269 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000029 -0.000004003 -0.000001939 2 9 -0.000001123 -0.000001914 -0.000000557 3 9 0.000002006 0.000004309 0.000001484 4 8 0.000000768 0.000001333 0.000000264 5 7 -0.000002638 0.000001251 0.000001578 6 7 -0.000003235 0.000002015 0.000001800 7 7 -0.000004167 0.000003648 0.000002953 8 7 0.000000876 -0.000001280 -0.000000720 9 7 0.000001187 0.000001537 0.000000369 10 6 -0.000003739 0.000002784 0.000002710 11 6 -0.000003542 0.000001319 0.000001645 12 6 -0.000001926 -0.000000080 0.000000584 13 6 0.000000197 0.000000007 -0.000000066 14 6 0.000000815 -0.000001570 -0.000001188 15 6 0.000002834 -0.000001157 -0.000001540 16 6 0.000000394 -0.000002430 -0.000001336 17 6 -0.000000097 -0.000004152 -0.000002050 18 6 0.000000410 -0.000002068 -0.000001183 19 6 0.000001062 0.000000899 0.000000095 20 6 0.000000568 -0.000001423 -0.000000860 21 6 -0.000000179 -0.000002257 -0.000000957 22 6 0.000000002 -0.000001510 -0.000000730 23 6 0.000000887 0.000000114 -0.000000257 24 6 0.000001684 0.000000899 0.000000026 25 6 0.000001506 0.000000150 -0.000000436 26 6 0.000000194 0.000000782 0.000000218 27 6 0.000000910 0.000002261 0.000000896 28 6 0.000001271 0.000002770 0.000001010 29 6 0.000000466 0.000001873 0.000000739 30 6 -0.000000261 0.000000269 0.000000320 31 6 -0.000000235 -0.000000260 0.000000030 32 1 -0.000003996 0.000004207 0.000003348 33 1 -0.000003454 0.000001289 0.000001725 34 1 0.000000716 0.000000828 0.000000252 35 1 0.000000312 -0.000002438 -0.000001304 36 1 -0.000000255 -0.000004893 -0.000002361 37 1 -0.000000884 -0.000003479 -0.000001430 38 1 -0.000000586 -0.000002113 -0.000000862 39 1 0.000002334 0.000002163 0.000000324 40 1 0.000002052 0.000000782 -0.000000273 41 1 0.000001515 0.000003000 0.000001015 42 1 0.000000752 0.000002367 0.000000887 43 1 -0.000000699 -0.000000514 -0.000000037 44 1 -0.000002544 -0.000001295 0.000000230 45 1 -0.000002182 -0.000000832 0.000000236 46 1 0.000003432 -0.000000202 -0.000001151 47 1 0.000003475 -0.000002238 -0.000002186 48 1 0.000003089 -0.000000749 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004893 RMS 0.000001842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000100 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -4.46D-11 DEPred=-1.52D-11 R= 2.93D+00 Trust test= 2.93D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.77519372D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92696 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 -0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09052 A50 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 -0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 -0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 -0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00084 -0.00000 0.00000 -0.00001 -0.00001 -0.00085 D2 3.12152 -0.00000 0.00000 -0.00001 -0.00001 3.12151 D3 0.00741 0.00000 0.00000 0.00001 0.00001 0.00741 D4 -3.11018 0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18403 0.00000 0.00000 -0.00001 -0.00001 1.18402 D6 -0.93946 -0.00000 0.00000 -0.00001 -0.00001 -0.93947 D7 -3.03588 0.00000 0.00000 -0.00001 -0.00001 -3.03589 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 -0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 -0.00001 -0.00001 -0.00955 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -3.07450 -0.00000 0.00000 -0.00001 -0.00001 -3.07451 D13 0.07309 0.00000 0.00000 0.00000 0.00000 0.07309 D14 -1.58500 -0.00000 0.00000 -0.00001 -0.00001 -1.58500 D15 2.56040 0.00000 0.00000 -0.00001 -0.00001 2.56039 D16 0.50611 -0.00000 0.00000 -0.00001 -0.00001 0.50611 D17 1.47265 -0.00000 0.00000 -0.00001 -0.00001 1.47264 D18 -0.66514 -0.00000 0.00000 -0.00001 -0.00001 -0.66515 D19 -2.71943 -0.00000 0.00000 -0.00001 -0.00001 -2.71944 D20 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00355 D21 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D22 -0.00191 -0.00000 0.00000 -0.00001 -0.00001 -0.00192 D23 -3.13675 -0.00000 0.00000 -0.00000 -0.00000 -3.13675 D24 0.00676 0.00000 0.00000 0.00001 0.00001 0.00677 D25 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D26 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D27 -3.12797 0.00000 0.00000 0.00001 0.00001 -3.12796 D28 0.01204 0.00000 0.00000 0.00000 0.00000 0.01204 D29 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0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.087154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963182 7.935131 6.652498 2 9 0 -2.032113 10.792600 2.892848 3 9 0 2.331509 9.568283 -0.072477 4 8 0 1.107678 8.410877 4.417646 5 7 0 1.139622 11.153851 5.063903 6 7 0 2.169617 10.877900 5.888362 7 7 0 2.736022 12.511823 4.433099 8 7 0 -0.479092 7.355704 6.488468 9 7 0 3.707067 4.240215 12.055750 10 6 0 3.099864 11.716697 5.474157 11 6 0 1.497587 12.123448 4.200593 12 6 0 -0.086602 10.387387 5.130829 13 6 0 -0.046796 9.169962 4.171862 14 6 0 -1.327768 8.298859 4.358231 15 6 0 -1.293984 7.069454 3.440512 16 6 0 -1.458100 7.853052 5.791286 17 6 0 -2.195147 7.250754 8.028165 18 6 0 -0.874526 7.014092 7.766938 19 6 0 2.936001 4.712684 11.333168 20 6 0 0.108771 6.431314 8.698235 21 6 0 -0.140811 6.387379 10.075633 22 6 0 0.780787 5.822329 10.942781 23 6 0 1.975725 5.298473 10.436286 24 6 0 2.241184 5.346194 9.063908 25 6 0 1.310429 5.910307 8.204092 26 6 0 0.049442 9.668489 2.734894 27 6 0 1.164442 9.370386 1.952905 28 6 0 1.249227 9.868012 0.661417 29 6 0 0.262420 10.663481 0.101316 30 6 0 -0.854617 10.967670 0.872865 31 6 0 -0.938849 10.468381 2.161519 32 1 0 4.072642 11.761331 5.942218 33 1 0 0.829924 12.506526 3.440781 34 1 0 1.008735 8.009114 5.298369 35 1 0 -2.196733 8.914593 4.111043 36 1 0 -2.751952 7.043079 8.929606 37 1 0 -1.053482 6.814156 10.477914 38 1 0 0.587561 5.791290 12.009049 39 1 0 3.170319 4.940303 8.680055 40 1 0 1.505482 5.945695 7.138554 41 1 0 1.961415 8.760558 2.358335 42 1 0 0.373051 11.032139 -0.911277 43 1 0 -1.659540 11.585419 0.492344 44 1 0 -0.930251 11.037357 4.891366 45 1 0 -0.179695 10.045052 6.163228 46 1 0 -0.401066 6.477172 3.649862 47 1 0 -2.177345 6.448420 3.604672 48 1 0 -1.274236 7.375619 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813209 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668276 4.225624 4.795680 0.000000 5 N 5.451311 3.860554 5.506089 2.818257 0.000000 6 N 5.965687 5.160902 6.105153 3.062176 1.347877 7 N 7.638898 5.297472 5.397061 4.412426 2.188720 8 N 2.556041 5.210816 7.472682 2.814166 4.367555 9 N 9.345574 12.642417 13.318197 9.082504 10.162483 10 C 7.242186 5.818445 5.997599 4.001683 2.080302 11 C 6.591835 3.992509 5.048110 3.739294 1.346685 12 C 4.074769 2.992953 5.795911 2.416925 1.447609 13 C 4.022893 2.865364 4.881538 1.403364 2.477729 14 C 2.840870 2.976943 5.884973 2.438745 3.838875 15 C 3.721891 3.834916 5.632889 2.919279 5.023956 16 C 1.735999 4.167897 7.189358 2.963322 4.262923 17 C 1.717763 6.240411 9.564620 5.028955 5.928044 18 C 2.540231 6.274861 8.846410 4.134961 5.338613 19 C 8.191044 11.527642 12.410922 8.052567 9.166204 20 C 3.985399 7.570120 9.576352 4.820781 6.047593 21 C 4.698848 8.635705 10.918547 6.137271 7.033932 22 C 6.073530 9.870026 11.737667 7.027434 7.944501 23 C 6.757353 10.156360 11.348655 6.831149 7.990433 24 C 6.293085 9.273962 10.065173 5.680217 7.137391 25 C 4.977058 7.951017 9.106316 4.542151 6.114304 26 C 5.237180 2.370959 3.619282 2.352255 2.969693 27 C 6.417430 3.622727 2.345928 2.645529 3.586039 28 C 7.574528 4.074474 1.341556 4.031443 4.587731 29 C 7.795280 3.615827 2.347507 4.941598 5.063321 30 C 6.859045 2.344670 3.606016 4.790956 4.645046 31 C 5.539330 1.354691 4.061545 3.675827 3.635071 32 H 8.040344 6.892397 6.634573 4.726613 3.121391 33 H 6.752808 3.380684 4.819856 4.219686 2.135455 34 H 4.197054 4.772952 5.746888 0.973076 3.156180 35 H 2.829450 2.244550 6.199526 3.356616 4.129586 36 H 2.454709 7.142795 10.642167 6.093062 6.854666 37 H 4.420107 8.620844 11.417273 6.629252 7.276962 38 H 6.774694 10.722915 12.777727 8.047494 8.791865 39 H 7.120380 9.736859 9.936227 5.870903 7.470506 40 H 4.915594 7.350720 8.111993 3.693063 5.618089 41 H 6.585804 4.512556 2.588095 2.256525 3.704496 42 H 8.827944 4.507057 2.584959 5.983988 6.025381 43 H 7.278158 2.555346 4.507364 5.757014 5.377798 44 H 4.105874 2.295230 6.118578 3.357970 2.080315 45 H 3.526890 3.832188 6.739248 2.715679 2.044149 46 H 4.207839 4.675072 5.556774 2.570022 5.122944 47 H 3.480962 4.404507 6.601874 3.911974 5.939083 48 H 4.616941 3.535651 4.887081 3.293615 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447656 6.414597 0.000000 9 N 9.190174 11.290139 7.630520 0.000000 10 C 1.319282 1.359562 5.732016 9.979171 0.000000 11 C 2.202630 1.318566 5.645618 11.345954 2.086793 12 C 2.430018 3.601009 3.344896 10.006707 3.469656 13 C 3.282668 4.356646 2.974066 10.027441 4.252447 14 C 4.607001 5.853978 2.479456 10.053554 5.703581 15 C 5.700243 6.844382 3.167969 10.355551 6.711072 16 C 4.724348 6.414007 1.300721 8.886791 5.983591 17 C 6.065156 8.057281 2.307927 7.753768 7.382734 18 C 5.265441 7.373981 1.381142 6.861436 6.570169 19 C 8.260941 10.415254 6.489956 1.157538 9.132965 20 C 5.649301 7.878225 2.466404 5.387166 6.875798 21 C 6.560191 8.810402 3.730931 4.830873 7.750948 22 C 7.282500 9.536679 4.876417 3.507834 8.368246 23 C 7.200779 9.415346 5.083660 2.596174 8.190239 24 C 6.378791 8.546080 4.250991 3.510431 7.362537 25 C 5.547774 7.735161 2.869656 4.834082 6.660990 26 C 3.987753 4.264524 4.440454 11.389589 4.582990 27 C 4.332527 4.299983 5.227951 11.612540 4.652983 28 C 5.402586 4.840029 6.576724 12.943875 5.477678 29 C 6.096989 5.319720 7.230970 14.001158 6.166666 30 C 5.857410 5.286999 6.687474 13.824780 6.113170 31 C 4.870280 4.779164 5.350011 12.580557 5.370574 32 H 2.098774 2.151100 6.358161 9.699284 1.080449 33 H 3.230766 2.148938 6.126408 12.281186 3.148186 34 H 3.150503 4.899653 2.014177 8.194376 4.260269 35 H 5.106707 6.113580 3.321532 10.946371 6.145227 36 H 6.940956 8.957879 3.350042 7.703749 8.247823 37 H 6.925776 9.130364 4.066802 5.637159 8.143880 38 H 8.114143 10.352607 5.836262 3.484154 9.172074 39 H 6.637018 8.692132 4.894427 3.489060 7.496817 40 H 5.131345 7.207479 2.519776 5.651058 6.214237 41 H 4.121598 4.356220 4.998768 10.840695 4.443329 42 H 7.034666 6.027889 8.306536 15.012984 6.976955 43 H 6.654325 5.975680 7.432190 14.712745 6.891127 44 H 3.260155 3.978142 4.038421 10.910282 4.128314 45 H 2.507679 4.192817 2.725438 9.139194 3.744960 46 H 5.566480 6.846298 2.972472 9.619755 6.560273 47 H 6.612988 7.848078 3.467493 10.532008 7.687565 48 H 6.029061 6.828486 4.172824 11.315002 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333020 1.550266 0.000000 14 C 4.757621 2.549382 1.560270 0.000000 15 C 5.823525 3.914540 2.549997 1.534531 0.000000 16 C 5.431636 2.956359 2.519635 1.506445 2.483365 17 C 7.213164 4.762246 4.813506 3.913986 4.678838 18 C 6.667177 4.353046 4.272877 3.670877 4.347065 19 C 10.385667 8.933498 8.946994 8.926932 9.259652 20 C 7.386337 5.330579 5.292678 4.938320 5.478923 21 C 8.372749 6.360353 6.527336 6.144210 6.769038 22 C 9.256079 7.441163 7.598479 7.344079 7.883149 23 C 9.257039 7.635320 7.636886 7.540433 7.922640 24 C 8.374720 6.804507 6.617262 6.602957 6.862188 25 C 7.393656 5.607217 5.359691 5.239839 5.551422 26 C 3.205030 2.505160 1.524030 2.531366 3.009597 27 C 3.569655 3.563510 2.535949 3.625586 3.681185 28 C 4.204097 4.693595 3.806596 4.771748 4.692890 29 C 4.523407 5.049163 4.346903 5.122642 5.146810 30 C 4.235854 4.365413 3.842878 4.415224 4.688491 31 C 3.582358 3.090257 2.554042 3.111853 3.648925 32 H 3.129744 4.454816 5.178719 6.607735 7.554662 33 H 1.081590 2.861299 3.526440 4.816825 5.837186 34 H 4.286237 2.623740 1.931510 2.535164 3.104369 35 H 4.894156 2.767984 2.165904 1.093312 2.160811 36 H 8.138322 5.720069 5.871765 4.950026 5.679482 37 H 8.608211 6.503395 6.806580 6.303182 7.046137 38 H 10.094372 8.299910 8.557998 8.275954 8.865311 39 H 8.629089 7.271537 6.968762 7.084549 7.205282 40 H 6.840783 5.127799 4.648303 4.614638 4.772354 41 H 3.862393 3.811518 2.736678 3.877044 3.824730 42 H 5.346658 6.093770 5.429759 6.175056 6.117184 43 H 4.899800 5.042317 4.687668 5.084942 5.405485 44 H 2.747936 1.091580 2.187543 2.818089 4.240465 45 H 3.314353 1.091653 2.179216 2.761391 4.184377 46 H 5.982358 4.193081 2.765702 2.163124 1.091755 47 H 6.787208 4.713366 3.502533 2.171119 1.092226 48 H 5.787515 4.240468 2.809563 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224324 1.366853 0.000000 19 C 7.738378 6.610108 5.703910 0.000000 20 C 3.595383 2.535452 1.474387 4.229632 0.000000 21 C 4.715833 3.026193 2.502235 3.721930 1.400517 22 C 5.972801 4.403586 3.774432 2.455334 2.420838 23 C 6.316095 5.196790 4.265290 1.438637 2.790998 24 C 5.538872 4.937727 3.764527 2.456348 2.420411 25 C 4.154594 3.757235 2.486660 3.723963 1.399860 26 C 3.861350 6.237174 5.763766 10.335498 6.785591 27 C 4.890112 7.258682 6.596400 10.621767 7.433173 28 C 6.140459 8.542993 7.946296 11.971168 8.814872 29 C 6.575291 8.973365 8.565772 12.989015 9.583416 30 C 5.852854 8.173788 7.947290 12.763681 9.096321 31 C 4.503862 6.808006 6.584601 11.500507 7.753972 32 H 6.773960 7.998854 7.095094 8.946380 7.191452 33 H 5.693394 7.603833 7.196361 11.290230 8.066541 34 H 2.520436 4.276886 3.260456 7.141401 3.854670 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600050 2.934540 37 H 4.817417 2.737753 2.724223 4.589512 2.159782 38 H 6.862665 5.071582 4.650640 2.671212 3.405930 39 H 6.184768 5.878041 4.636287 2.673148 3.405366 40 H 3.773058 4.023586 2.683427 4.600161 2.149240 41 H 4.929686 7.190514 6.351826 9.893569 7.003713 42 H 7.640946 10.040325 9.644302 14.015372 10.657399 43 H 6.484591 8.710040 8.627456 13.633670 9.850298 44 H 3.350862 5.077188 4.945572 9.820703 6.065266 45 H 2.564669 3.917670 3.498770 8.054190 4.423638 46 H 2.756096 4.794444 4.178847 8.560527 5.074259 47 H 2.696588 4.495703 4.397929 9.428082 5.583099 48 H 3.437421 5.712120 5.401741 10.235189 6.524654 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042905 9.093801 9.061956 7.971347 6.754712 27 C 8.751042 9.672320 9.444914 8.241350 7.146383 28 C 10.132842 11.058636 10.814645 9.593365 8.518164 29 C 10.859772 11.884562 11.769891 10.607407 9.452299 30 C 10.304345 11.425948 11.472125 10.405679 9.165764 31 C 8.940059 10.082337 10.183048 9.164736 7.896074 32 H 7.982335 8.432893 8.146303 7.365674 6.854223 33 H 9.077860 10.047930 10.109697 9.213118 8.150467 34 H 5.174334 6.057506 5.889044 4.773820 3.597115 35 H 6.796321 8.068480 8.396097 7.547149 6.170817 36 H 2.925983 4.245391 5.259721 5.275307 4.279309 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146542 1.083821 41 H 8.343142 9.149851 8.788602 7.529996 6.536098 42 H 11.939432 12.954808 12.814471 11.632893 10.497704 43 H 11.007525 12.181135 12.313523 11.296693 10.024903 44 H 7.008719 8.169687 8.492681 7.736759 6.502418 45 H 5.356025 6.449654 6.740540 6.029416 4.845793 46 H 6.431666 7.417025 7.286564 6.129640 4.898118 47 H 6.784139 7.936647 8.077210 7.109258 5.797309 48 H 7.829251 8.930235 8.921036 7.809550 6.527349 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554552 5.485332 6.280381 7.059689 7.113798 33 H 3.026860 3.487270 3.855183 3.856281 3.435105 34 H 3.200807 3.615167 5.001466 5.883197 5.640055 35 H 2.739972 4.020299 4.968256 5.018361 4.062289 36 H 7.288006 8.332398 9.610028 10.006621 9.160424 37 H 8.325744 9.172201 10.535280 11.145523 10.466527 38 H 10.066389 10.689656 12.075853 12.870045 12.364845 39 H 8.212219 8.300826 9.605803 10.714728 10.652768 40 H 5.947391 6.223807 7.576513 8.563027 8.369538 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950438 4.019817 45 H 3.456555 4.470872 5.687098 6.109394 5.412456 46 H 3.350317 3.701508 4.811659 5.527890 5.299244 47 H 4.010479 4.736429 5.665489 5.999392 5.443896 48 H 2.669615 3.181066 3.946559 4.291768 3.922645 31 32 33 34 35 31 C 0.000000 32 H 6.409403 0.000000 33 H 2.986487 4.162658 0.000000 34 H 4.436317 4.886839 4.869221 0.000000 35 H 2.792342 7.124759 4.744669 3.536193 0.000000 36 H 7.799169 8.818247 8.532660 5.316190 5.198980 37 H 9.084544 8.445367 9.245081 5.701609 6.801170 38 H 11.008132 9.197479 10.888909 7.080209 8.937887 39 H 9.483470 7.405157 9.496060 5.052311 8.091730 40 H 7.155440 6.468628 7.561376 2.809046 5.629084 41 H 3.371487 5.128951 4.060079 3.180576 4.515075 42 H 3.388359 7.822345 4.617679 6.935595 6.025901 43 H 2.133850 7.911384 3.967260 6.558012 4.529555 44 H 2.788526 5.163077 2.713092 3.618780 2.592105 45 H 4.095021 4.590951 3.806560 2.511053 3.091577 46 H 4.293498 7.293236 6.157285 2.655553 3.062373 47 H 4.447095 8.529566 6.765440 3.931346 2.517697 48 H 3.119431 7.773451 5.643874 3.749583 2.484759 36 37 38 39 40 36 H 0.000000 37 H 2.309646 0.000000 38 H 4.711931 2.466506 0.000000 39 H 6.289454 4.958237 4.298490 0.000000 40 H 4.747406 4.295794 4.958643 2.481676 0.000000 41 H 8.267234 8.877254 10.190206 7.484646 5.566131 42 H 11.068930 12.228657 13.944437 11.701658 9.589270 43 H 9.644356 11.083496 13.086478 11.598436 9.273401 44 H 5.964917 7.004294 8.971420 8.266976 6.075169 45 H 4.825059 5.460651 7.270268 6.604201 4.538261 46 H 5.807117 6.867423 8.445343 6.357640 4.011031 47 H 5.388758 6.974116 8.871870 7.525386 5.128769 48 H 6.710629 8.108239 9.922757 8.076048 5.683296 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492620 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530327 6.492378 6.135785 4.755697 4.369872 47 H 4.901905 6.921618 6.028555 4.926376 4.844851 48 H 3.519749 5.195799 4.634667 4.446653 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367020 0.0722908 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922187010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000007 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2735. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000013 -0.000004635 -0.000002283 2 9 -0.000001227 -0.000001696 -0.000000499 3 9 0.000001930 0.000004358 0.000001544 4 8 0.000000650 0.000001126 0.000000622 5 7 -0.000002938 0.000000838 0.000001285 6 7 -0.000002792 0.000001979 0.000001851 7 7 -0.000003686 0.000002554 0.000002528 8 7 0.000000642 -0.000001388 -0.000001105 9 7 0.000001193 0.000001533 0.000000362 10 6 -0.000003719 0.000003758 0.000002984 11 6 -0.000003695 0.000002306 0.000002522 12 6 -0.000001951 -0.000000678 0.000000273 13 6 -0.000000310 0.000000122 0.000000133 14 6 0.000001047 -0.000001484 -0.000000896 15 6 0.000002871 -0.000001160 -0.000001348 16 6 0.000000836 -0.000001919 -0.000001159 17 6 0.000000103 -0.000003513 -0.000001710 18 6 0.000000439 -0.000002452 -0.000001385 19 6 0.000001171 0.000000821 0.000000210 20 6 0.000000580 -0.000001468 -0.000000877 21 6 -0.000000143 -0.000002210 -0.000001190 22 6 -0.000000063 -0.000001416 -0.000000715 23 6 0.000000853 0.000000120 -0.000000221 24 6 0.000001561 0.000000948 -0.000000237 25 6 0.000001436 0.000000130 -0.000000350 26 6 0.000000279 0.000000535 0.000000256 27 6 0.000001166 0.000002205 0.000000665 28 6 0.000001037 0.000002849 0.000001066 29 6 0.000000734 0.000001869 0.000000698 30 6 -0.000000149 0.000000294 0.000000083 31 6 -0.000000501 -0.000000355 -0.000000078 32 1 -0.000004077 0.000004153 0.000003276 33 1 -0.000003476 0.000001361 0.000001696 34 1 0.000000679 0.000000890 0.000000091 35 1 0.000000309 -0.000002490 -0.000001320 36 1 -0.000000265 -0.000004804 -0.000002244 37 1 -0.000000894 -0.000003402 -0.000001399 38 1 -0.000000562 -0.000002070 -0.000000818 39 1 0.000002335 0.000002091 0.000000334 40 1 0.000002021 0.000000730 -0.000000245 41 1 0.000001481 0.000003055 0.000001011 42 1 0.000000717 0.000002348 0.000000989 43 1 -0.000000740 -0.000000511 -0.000000026 44 1 -0.000002662 -0.000001251 0.000000117 45 1 -0.000002198 -0.000000850 0.000000276 46 1 0.000003402 -0.000000188 -0.000001186 47 1 0.000003480 -0.000002259 -0.000002206 48 1 0.000003112 -0.000000775 -0.000001379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004804 RMS 0.000001841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000109 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= 5.09D-11 DEPred=-3.09D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.16180017D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244062D-03 Quartic linear search produced a step of -0.83561. Iteration 1 RMS(Cart)= 0.00003654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R37 2.64483 0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 0.00000 2.10670 A5 2.26011 0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 -0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 0.00000 2.15138 A12 1.92696 0.00000 0.00000 -0.00000 0.00000 1.92696 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 0.00000 1.94491 A16 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 -0.00000 0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 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 0.000196 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.969332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963160 7.935190 6.652515 2 9 0 -2.032125 10.792579 2.892833 3 9 0 2.331519 9.568300 -0.072473 4 8 0 1.107687 8.410899 4.417652 5 7 0 1.139599 11.153868 5.063907 6 7 0 2.169590 10.877922 5.888374 7 7 0 2.736000 12.511843 4.433112 8 7 0 -0.479088 7.355691 6.488463 9 7 0 3.707049 4.240154 12.055733 10 6 0 3.099836 11.716723 5.474176 11 6 0 1.497567 12.123465 4.200599 12 6 0 -0.086621 10.387396 5.130821 13 6 0 -0.046796 9.169968 4.171860 14 6 0 -1.327756 8.298848 4.358227 15 6 0 -1.293944 7.069433 3.440523 16 6 0 -1.458091 7.853057 5.791286 17 6 0 -2.195128 7.250812 8.028183 18 6 0 -0.874517 7.014108 7.766942 19 6 0 2.935988 4.712636 11.333154 20 6 0 0.108775 6.431313 8.698235 21 6 0 -0.140787 6.387412 10.075638 22 6 0 0.780805 5.822347 10.942781 23 6 0 1.975717 5.298441 10.436277 24 6 0 2.241157 5.346129 9.063894 25 6 0 1.310407 5.910257 8.204082 26 6 0 0.049442 9.668490 2.734890 27 6 0 1.164448 9.370396 1.952905 28 6 0 1.249231 9.868020 0.661416 29 6 0 0.262418 10.663475 0.101308 30 6 0 -0.854625 10.967654 0.872853 31 6 0 -0.938856 10.468369 2.161508 32 1 0 4.072611 11.761361 5.942244 33 1 0 0.829909 12.506540 3.440781 34 1 0 1.008739 8.009127 5.298371 35 1 0 -2.196729 8.914566 4.111024 36 1 0 -2.751927 7.043165 8.929634 37 1 0 -1.053437 6.814228 10.477925 38 1 0 0.587595 5.791334 12.009053 39 1 0 3.170272 4.940200 8.680034 40 1 0 1.505445 5.945620 7.138541 41 1 0 1.961427 8.760579 2.358340 42 1 0 0.373048 11.032131 -0.911285 43 1 0 -1.659555 11.585393 0.492326 44 1 0 -0.930270 11.037361 4.891346 45 1 0 -0.179724 10.045066 6.163221 46 1 0 -0.401025 6.477161 3.649897 47 1 0 -2.177303 6.448394 3.604674 48 1 0 -1.274178 7.375587 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813180 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668265 4.225624 4.795682 0.000000 5 N 5.451256 3.860561 5.506097 2.818252 0.000000 6 N 5.965626 5.160907 6.105164 3.062166 1.347877 7 N 7.638843 5.297485 5.397068 4.412413 2.188721 8 N 2.556041 5.210823 7.472686 2.814174 4.367568 9 N 9.345574 12.642434 13.318206 9.082515 10.162523 10 C 7.242126 5.818454 5.997612 4.001671 2.080302 11 C 6.591784 3.992522 5.048117 3.739287 1.346685 12 C 4.074720 2.992951 5.795912 2.416924 1.447609 13 C 4.022872 2.865364 4.881538 1.403364 2.477728 14 C 2.840871 2.976946 5.884973 2.438743 3.838875 15 C 3.721922 3.834930 5.632891 2.919271 5.023954 16 C 1.735999 4.167893 7.189359 2.963321 4.262912 17 C 1.717763 6.240393 9.564618 5.028948 5.927999 18 C 2.540231 6.274858 8.846412 4.134961 5.338602 19 C 8.191043 11.527657 12.410931 8.052577 9.166239 20 C 3.985398 7.570124 9.576356 4.820785 6.047599 21 C 4.698849 8.635702 10.918540 6.137262 7.033913 22 C 6.073530 9.870028 11.737662 7.027429 7.944496 23 C 6.757353 10.156373 11.348662 6.831158 7.990462 24 C 6.293084 9.273983 10.065192 5.680240 7.137447 25 C 4.977057 7.951036 9.106334 4.542176 6.114355 26 C 5.237163 2.370959 3.619282 2.352256 2.969699 27 C 6.417421 3.622727 2.345928 2.645531 3.586045 28 C 7.574518 4.074473 1.341556 4.031445 4.587739 29 C 7.795267 3.615827 2.347506 4.941599 5.063331 30 C 6.859026 2.344670 3.606016 4.790957 4.645056 31 C 5.539309 1.354691 4.061545 3.675828 3.635080 32 H 8.040282 6.892405 6.634587 4.726600 3.121391 33 H 6.752765 3.380702 4.819859 4.219681 2.135455 34 H 4.197041 4.772953 5.746889 0.973076 3.156183 35 H 2.829447 2.244553 6.199520 3.356615 4.129593 36 H 2.454710 7.142771 10.642164 6.093053 6.854611 37 H 4.420109 8.620831 11.417257 6.629232 7.276914 38 H 6.774695 10.722913 12.777716 8.047483 8.791845 39 H 7.120378 9.736888 9.936257 5.870938 7.470588 40 H 4.915591 7.350745 8.112024 3.693108 5.618167 41 H 6.585799 4.512556 2.588095 2.256527 3.704500 42 H 8.827932 4.507057 2.584959 5.983989 6.025392 43 H 7.278137 2.555346 4.507364 5.757015 5.377809 44 H 4.105827 2.295224 6.118571 3.357969 2.080315 45 H 3.526825 3.832180 6.739253 2.715684 2.044149 46 H 4.207861 4.675090 5.556796 2.570020 5.122942 47 H 3.481015 4.404514 6.601872 3.911972 5.939081 48 H 4.616973 3.535675 4.887071 3.293596 5.219192 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447663 6.414606 0.000000 9 N 9.190216 11.290179 7.630519 0.000000 10 C 1.319282 1.359562 5.732022 9.979213 0.000000 11 C 2.202630 1.318567 5.645631 11.345992 2.086793 12 C 2.430018 3.601009 3.344915 10.006744 3.469656 13 C 3.282665 4.356643 2.974076 10.027456 4.252444 14 C 4.606995 5.853977 2.479453 10.053550 5.703576 15 C 5.700231 6.844378 3.167944 10.355511 6.711062 16 C 4.724331 6.413995 1.300721 8.886790 5.983575 17 C 6.065102 8.057233 2.307928 7.753768 7.382679 18 C 5.265422 7.373965 1.381142 6.861435 6.570148 19 C 8.260978 10.415288 6.489955 1.157538 9.133001 20 C 5.649302 7.878225 2.466404 5.387166 6.875795 21 C 6.560160 8.810373 3.730930 4.830874 7.750913 22 C 7.282486 9.536664 4.876415 3.507835 8.368227 23 C 7.200807 9.415371 5.083659 2.596174 8.190265 24 C 6.378855 8.546138 4.250990 3.510431 7.362600 25 C 5.547828 7.735210 2.869656 4.834082 6.661043 26 C 3.987758 4.264530 4.440461 11.389602 4.582996 27 C 4.332535 4.299987 5.227956 11.612551 4.652991 28 C 5.402597 4.840039 6.576728 12.943887 5.477691 29 C 6.097001 5.319737 7.230975 14.001172 6.166683 30 C 5.857421 5.287018 6.687480 13.824795 6.113186 31 C 4.870287 4.779178 5.350018 12.580572 5.370586 32 H 2.098775 2.151100 6.358163 9.699326 1.080449 33 H 3.230766 2.148938 6.126424 12.281224 3.148186 34 H 3.150502 4.899649 2.014181 8.194387 4.260265 35 H 5.106709 6.113588 3.321536 10.946375 6.145231 36 H 6.940889 8.957818 3.350043 7.703749 8.247755 37 H 6.925712 9.130302 4.066801 5.637160 8.143810 38 H 8.114111 10.352574 5.836261 3.484154 9.172034 39 H 6.637114 8.692222 4.894426 3.489060 7.496916 40 H 5.131434 7.207559 2.519776 5.651058 6.214324 41 H 4.121603 4.356217 4.998773 10.840705 4.443331 42 H 7.034679 6.027908 8.306541 15.012997 6.976973 43 H 6.654336 5.975701 7.432195 14.712761 6.891145 44 H 3.260156 3.978143 4.038445 10.910326 4.128315 45 H 2.507681 4.192817 2.725461 9.139240 3.744961 46 H 5.566465 6.846294 2.972434 9.619696 6.560261 47 H 6.612979 7.848075 3.467472 10.531967 7.687557 48 H 6.029047 6.828481 4.172801 11.314956 6.890304 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333020 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823528 3.914539 2.549996 1.534531 0.000000 16 C 5.431628 2.956352 2.519633 1.506445 2.483364 17 C 7.213123 4.762212 4.813493 3.913986 4.678851 18 C 6.667167 4.353044 4.272877 3.670875 4.347055 19 C 10.385701 8.933532 8.947008 8.926928 9.259614 20 C 7.386343 5.330592 5.292684 4.938317 5.478900 21 C 8.372729 6.360347 6.527331 6.144206 6.769023 22 C 9.256072 7.441168 7.598478 7.344076 7.883127 23 C 9.257066 7.635350 7.636898 7.540430 7.922606 24 C 8.374775 6.804556 6.617286 6.602953 6.862144 25 C 7.393704 5.607263 5.359714 5.239836 5.551381 26 C 3.205038 2.505160 1.524030 2.531366 3.009601 27 C 3.569661 3.563511 2.535950 3.625585 3.681186 28 C 4.204107 4.693595 3.806597 4.771747 4.692895 29 C 4.523422 5.049163 4.346903 5.122642 5.146820 30 C 4.235871 4.365413 3.842878 4.415225 4.688503 31 C 3.582372 3.090256 2.554042 3.111854 3.648936 32 H 3.129744 4.454817 5.178715 6.607728 7.554648 33 H 1.081590 2.861299 3.526442 4.816834 5.837198 34 H 4.286238 2.623748 1.931511 2.535157 3.104348 35 H 4.894167 2.767990 2.165905 1.093312 2.160812 36 H 8.138268 5.720027 5.871749 4.950026 5.679501 37 H 8.608161 6.503367 6.806563 6.303178 7.046134 38 H 10.094350 8.299905 8.557992 8.275950 8.865294 39 H 8.629171 7.271603 6.968795 7.084546 7.205230 40 H 6.840858 5.127864 4.648341 4.614635 4.772303 41 H 3.862393 3.811520 2.736678 3.877043 3.824727 42 H 5.346673 6.093770 5.429759 6.175057 6.117195 43 H 4.899818 5.042316 4.687668 5.084943 5.405499 44 H 2.747935 1.091580 2.187542 2.818095 4.240471 45 H 3.314353 1.091654 2.179217 2.761387 4.184371 46 H 5.982363 4.193080 2.765706 2.163124 1.091755 47 H 6.787211 4.713366 3.502532 2.171118 1.092226 48 H 5.787518 4.240467 2.809556 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403586 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538871 4.937726 3.764527 2.456348 2.420411 25 C 4.154593 3.757234 2.486659 3.723963 1.399860 26 C 3.861348 6.237163 5.763766 10.335511 6.785596 27 C 4.890112 7.258676 6.596401 10.621778 7.433177 28 C 6.140459 8.542987 7.946296 11.971179 8.814877 29 C 6.575290 8.973357 8.565772 12.989027 9.583420 30 C 5.852852 8.173776 7.947289 12.763695 9.096325 31 C 4.503859 6.807993 6.584600 11.500521 7.753976 32 H 6.773941 7.998796 7.095069 8.946415 7.191445 33 H 5.693392 7.603800 7.196356 11.290264 8.066550 34 H 2.520431 4.276877 3.260454 7.141411 3.854674 35 H 2.120299 4.255845 4.327323 9.806129 5.703016 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817416 2.737755 2.724223 4.589512 2.159782 38 H 6.862664 5.071583 4.650640 2.671213 3.405930 39 H 6.184767 5.878040 4.636286 2.673148 3.405366 40 H 3.773057 4.023584 2.683425 4.600161 2.149240 41 H 4.929687 7.190511 6.351828 9.893579 7.003718 42 H 7.640945 10.040318 9.644302 14.015384 10.657403 43 H 6.484588 8.710026 8.627454 13.633684 9.850302 44 H 3.350862 5.077161 4.945577 9.820743 6.065286 45 H 2.564656 3.917625 3.498766 8.054233 4.423656 46 H 2.756089 4.794447 4.178824 8.560470 5.074220 47 H 2.696594 4.495734 4.397927 9.428044 5.583082 48 H 3.437421 5.712134 5.401730 10.235145 6.524630 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042900 9.093800 9.061966 7.971368 6.754733 27 C 8.751035 9.672317 9.444924 8.241371 7.146404 28 C 10.132835 11.058633 10.814654 9.593385 8.518183 29 C 10.859767 11.884561 11.769901 10.607427 9.452318 30 C 10.304341 11.425948 11.472136 10.405699 9.165782 31 C 8.940055 10.082337 10.183060 9.164756 7.896093 32 H 7.982292 8.432867 8.146326 7.365740 6.854276 33 H 9.077847 10.047928 10.109725 9.213170 8.150513 34 H 5.174326 6.057502 5.889053 4.773843 3.597140 35 H 6.796324 8.068484 8.396100 7.547152 6.170819 36 H 2.925985 4.245392 5.259721 5.275306 4.279307 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343135 9.149847 8.788611 7.530018 6.536120 42 H 11.939427 12.954807 12.814481 11.632912 10.497722 43 H 11.007521 12.181135 12.313534 11.296713 10.024920 44 H 7.008723 8.169702 8.492717 7.736810 6.502465 45 H 5.356020 6.449664 6.740577 6.029475 4.845849 46 H 6.431634 7.416985 7.286511 6.129578 4.898059 47 H 6.784135 7.936634 8.077176 7.109210 5.797264 48 H 7.829234 8.930210 8.920997 7.809502 6.527306 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554558 5.485339 6.280395 7.059706 7.113814 33 H 3.026869 3.487275 3.855190 3.856295 3.435124 34 H 3.200808 3.615168 5.001467 5.883198 5.640055 35 H 2.739969 4.020294 4.968250 5.018357 4.062286 36 H 7.287993 8.332391 9.610020 10.006610 9.160409 37 H 8.325728 9.172185 10.535263 11.145508 10.466513 38 H 10.066382 10.689647 12.075843 12.870038 12.364839 39 H 8.212250 8.300857 9.605834 10.714758 10.652797 40 H 5.947424 6.223840 7.576544 8.563055 8.369565 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735680 3.975053 4.899989 4.950430 4.019809 45 H 3.456556 4.470876 5.687101 6.109395 5.412454 46 H 3.350334 3.701526 4.811682 5.527916 5.299269 47 H 4.010478 4.736427 5.665488 5.999393 5.443899 48 H 2.669614 3.181054 3.946554 4.291775 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409414 0.000000 33 H 2.986504 4.162658 0.000000 34 H 4.436317 4.886833 4.869224 0.000000 35 H 2.792339 7.124761 4.744685 3.536190 0.000000 36 H 7.799152 8.818173 8.532614 5.316179 5.198979 37 H 9.084529 8.445288 9.245042 5.701591 6.801174 38 H 11.008127 9.197430 10.888893 7.080200 8.937892 39 H 9.483500 7.405265 9.496135 5.052344 8.091733 40 H 7.155468 6.468718 7.561445 2.809093 5.629084 41 H 3.371487 5.128953 4.060077 3.180577 4.515071 42 H 3.388359 7.822366 4.617692 6.935595 6.025896 43 H 2.133850 7.911402 3.967282 6.558013 4.529552 44 H 2.788519 5.163079 2.713090 3.618788 2.592118 45 H 4.095018 4.590953 3.806559 2.511067 3.091578 46 H 4.293519 7.293219 6.157299 2.655526 3.062374 47 H 4.447098 8.529553 6.765450 3.931331 2.517692 48 H 3.119446 7.773433 5.643887 3.749553 2.484764 36 37 38 39 40 36 H 0.000000 37 H 2.309651 0.000000 38 H 4.711933 2.466506 0.000000 39 H 6.289452 4.958237 4.298490 0.000000 40 H 4.747403 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877237 10.190196 7.484679 5.566169 42 H 11.068920 12.228642 13.944430 11.701688 9.589297 43 H 9.644338 11.083482 13.086474 11.598464 9.273426 44 H 5.964881 7.004276 8.971425 8.267042 6.075230 45 H 4.825005 5.460619 7.270266 6.604277 4.538336 46 H 5.807126 6.867403 8.445307 6.357570 4.010960 47 H 5.388798 6.974130 8.871865 7.525323 5.128707 48 H 6.710649 8.108234 9.922736 8.075990 5.683242 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467859 5.947200 4.492612 0.000000 45 H 4.550994 7.164391 6.059831 1.779224 0.000000 46 H 3.530339 6.492405 6.135811 4.755703 4.369864 47 H 4.901901 6.921620 6.028559 4.926381 4.844846 48 H 3.519728 5.195808 4.634689 4.446661 4.748142 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922763766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-104647.chk" B after Tr= -0.000037 0.000002 0.000002 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= -0.000031 0.000018 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2919 2757. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000081 -0.000004488 -0.000002220 2 9 -0.000001247 -0.000001792 -0.000000565 3 9 0.000001857 0.000004362 0.000001597 4 8 0.000000601 0.000001193 0.000000486 5 7 -0.000002745 0.000000876 0.000001387 6 7 -0.000003061 0.000002061 0.000002003 7 7 -0.000004173 0.000003134 0.000002853 8 7 0.000000766 -0.000001239 -0.000001079 9 7 0.000001224 0.000001520 0.000000397 10 6 -0.000003664 0.000003241 0.000002605 11 6 -0.000003234 0.000002105 0.000002038 12 6 -0.000002036 -0.000000310 0.000000410 13 6 -0.000000011 -0.000000163 0.000000080 14 6 0.000000788 -0.000001575 -0.000001006 15 6 0.000002780 -0.000001212 -0.000001456 16 6 0.000000672 -0.000002100 -0.000001251 17 6 0.000000007 -0.000003679 -0.000001860 18 6 0.000000459 -0.000002290 -0.000001283 19 6 0.000000961 0.000000944 0.000000020 20 6 0.000000568 -0.000001437 -0.000000907 21 6 -0.000000186 -0.000002279 -0.000000971 22 6 -0.000000004 -0.000001426 -0.000000716 23 6 0.000000977 0.000000066 -0.000000215 24 6 0.000001599 0.000000885 -0.000000064 25 6 0.000001595 0.000000137 -0.000000394 26 6 0.000000331 0.000000671 0.000000352 27 6 0.000001066 0.000002221 0.000000733 28 6 0.000001321 0.000002790 0.000000916 29 6 0.000000524 0.000001874 0.000000786 30 6 -0.000000176 0.000000299 0.000000139 31 6 -0.000000408 -0.000000248 -0.000000094 32 1 -0.000004076 0.000004167 0.000003299 33 1 -0.000003492 0.000001277 0.000001754 34 1 0.000000780 0.000000885 0.000000148 35 1 0.000000372 -0.000002430 -0.000001235 36 1 -0.000000268 -0.000004845 -0.000002259 37 1 -0.000000890 -0.000003417 -0.000001410 38 1 -0.000000584 -0.000002064 -0.000000838 39 1 0.000002312 0.000002112 0.000000306 40 1 0.000002016 0.000000730 -0.000000265 41 1 0.000001525 0.000002996 0.000001054 42 1 0.000000741 0.000002352 0.000000958 43 1 -0.000000706 -0.000000517 -0.000000021 44 1 -0.000002643 -0.000001310 0.000000264 45 1 -0.000002146 -0.000000890 0.000000276 46 1 0.000003406 -0.000000180 -0.000001201 47 1 0.000003513 -0.000002237 -0.000002176 48 1 0.000003072 -0.000000767 -0.000001374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004845 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000074 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -9.09D-13 DEPred=-1.97D-11 R= 4.62D-02 Trust test= 4.62D-02 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-7.32361238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 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R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92696 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 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0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.414934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963172 7.935158 6.652503 2 9 0 -2.032119 10.792586 2.892839 3 9 0 2.331527 9.568305 -0.072465 4 8 0 1.107680 8.410876 4.417646 5 7 0 1.139606 11.153852 5.063909 6 7 0 2.169608 10.877896 5.888357 7 7 0 2.735992 12.511847 4.433118 8 7 0 -0.479093 7.355689 6.488459 9 7 0 3.707060 4.240192 12.055739 10 6 0 3.099846 11.716708 5.474161 11 6 0 1.497557 12.123469 4.200615 12 6 0 -0.086613 10.387379 5.130829 13 6 0 -0.046798 9.169956 4.171860 14 6 0 -1.327764 8.298845 4.358223 15 6 0 -1.293964 7.069435 3.440511 16 6 0 -1.458099 7.853046 5.791280 17 6 0 -2.195136 7.250791 8.028174 18 6 0 -0.874522 7.014100 7.766937 19 6 0 2.935996 4.712666 11.333158 20 6 0 0.108773 6.431316 8.698232 21 6 0 -0.140786 6.387425 10.075636 22 6 0 0.780810 5.822369 10.942782 23 6 0 1.975722 5.298462 10.436279 24 6 0 2.241159 5.346139 9.063894 25 6 0 1.310406 5.910258 8.204080 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164450 9.370393 1.952909 28 6 0 1.249239 9.868024 0.661423 29 6 0 0.262430 10.663488 0.101319 30 6 0 -0.854614 10.967667 0.872862 31 6 0 -0.938849 10.468374 2.161514 32 1 0 4.072627 11.761341 5.942216 33 1 0 0.829886 12.506554 3.440814 34 1 0 1.008735 8.009108 5.298366 35 1 0 -2.196733 8.914571 4.111027 36 1 0 -2.751935 7.043136 8.929624 37 1 0 -1.053436 6.814243 10.477921 38 1 0 0.587603 5.791365 12.009054 39 1 0 3.170274 4.940208 8.680036 40 1 0 1.505441 5.945613 7.138538 41 1 0 1.961425 8.760570 2.358342 42 1 0 0.373064 11.032150 -0.911272 43 1 0 -1.659539 11.585412 0.492338 44 1 0 -0.930265 11.037345 4.891363 45 1 0 -0.179709 10.045042 6.163227 46 1 0 -0.401047 6.477158 3.649876 47 1 0 -2.177325 6.448399 3.604664 48 1 0 -1.274203 7.375595 2.392150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813193 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668268 4.225625 4.795679 0.000000 5 N 5.451276 3.860556 5.506086 2.818260 0.000000 6 N 5.965657 5.160903 6.105133 3.062168 1.347877 7 N 7.638863 5.297471 5.397065 4.412437 2.188721 8 N 2.556041 5.210819 7.472682 2.814167 4.367559 9 N 9.345573 12.642420 13.318192 9.082503 10.162490 10 C 7.242154 5.818444 5.997584 4.001684 2.080302 11 C 6.591798 3.992510 5.048127 3.739311 1.346685 12 C 4.074735 2.992956 5.795908 2.416925 1.447609 13 C 4.022879 2.865366 4.881537 1.403364 2.477730 14 C 2.840871 2.976947 5.884976 2.438743 3.838877 15 C 3.721911 3.834927 5.632898 2.919272 5.023957 16 C 1.735999 4.167895 7.189359 2.963320 4.262916 17 C 1.717763 6.240397 9.564617 5.028947 5.928006 18 C 2.540231 6.274856 8.846408 4.134956 5.338597 19 C 8.191043 11.527644 12.410917 8.052566 9.166209 20 C 3.985398 7.570118 9.576349 4.820777 6.047584 21 C 4.698849 8.635691 10.918529 6.137253 7.033892 22 C 6.073530 9.870015 11.737650 7.027419 7.944469 23 C 6.757352 10.156361 11.348650 6.831147 7.990435 24 C 6.293083 9.273975 10.065184 5.680230 7.137425 25 C 4.977056 7.951030 9.106328 4.542167 6.114338 26 C 5.237170 2.370959 3.619282 2.352255 2.969693 27 C 6.417425 3.622727 2.345928 2.645528 3.586037 28 C 7.574524 4.074474 1.341556 4.031442 4.587729 29 C 7.795275 3.615827 2.347506 4.941597 5.063319 30 C 6.859036 2.344670 3.606016 4.790956 4.645046 31 C 5.539318 1.354691 4.061545 3.675827 3.635073 32 H 8.040314 6.892395 6.634548 4.726610 3.121391 33 H 6.752770 3.380686 4.819893 4.219709 2.135455 34 H 4.197047 4.772955 5.746886 0.973076 3.156187 35 H 2.829448 2.244554 6.199525 3.356616 4.129591 36 H 2.454710 7.142778 10.642164 6.093052 6.854620 37 H 4.420110 8.620818 11.417245 6.629223 7.276892 38 H 6.774695 10.722898 12.777702 8.047472 8.791815 39 H 7.120377 9.736881 9.936249 5.870928 7.470566 40 H 4.915590 7.350744 8.112021 3.693101 5.618156 41 H 6.585801 4.512557 2.588095 2.256523 3.704494 42 H 8.827940 4.507056 2.584959 5.983987 6.025379 43 H 7.278148 2.555346 4.507364 5.757014 5.377798 44 H 4.105836 2.295232 6.118575 3.357970 2.080315 45 H 3.526850 3.832191 6.739247 2.715681 2.044150 46 H 4.207852 4.675085 5.556795 2.570018 5.122945 47 H 3.480996 4.404513 6.601882 3.911971 5.939084 48 H 4.616962 3.535668 4.887085 3.293601 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447660 6.414605 0.000000 9 N 9.190184 11.290155 7.630518 0.000000 10 C 1.319282 1.359562 5.732023 9.979187 0.000000 11 C 2.202629 1.318566 5.645626 11.345965 2.086793 12 C 2.430019 3.601009 3.344898 10.006710 3.469657 13 C 3.282663 4.356651 2.974067 10.027441 4.252446 14 C 4.606998 5.853983 2.479453 10.053550 5.703582 15 C 5.700233 6.844389 3.167955 10.355531 6.711069 16 C 4.724342 6.414003 1.300721 8.886790 5.983587 17 C 6.065122 8.057243 2.307928 7.753767 7.382699 18 C 5.265426 7.373966 1.381142 6.861435 6.570155 19 C 8.260948 10.415267 6.489955 1.157538 9.132978 20 C 5.649294 7.878219 2.466404 5.387165 6.875793 21 C 6.560149 8.810358 3.730928 4.830873 7.750905 22 C 7.282467 9.536644 4.876414 3.507834 8.368212 23 C 7.200783 9.415354 5.083659 2.596174 8.190247 24 C 6.378832 8.546129 4.250991 3.510431 7.362586 25 C 5.547813 7.735207 2.869658 4.834082 6.661037 26 C 3.987744 4.264529 4.440455 11.389588 4.582985 27 C 4.332512 4.299989 5.227951 11.612537 4.652974 28 C 5.402570 4.840032 6.576724 12.943872 5.477666 29 C 6.096976 5.319720 7.230971 14.001156 6.166656 30 C 5.857403 5.286999 6.687475 13.824779 6.113163 31 C 4.870275 4.779166 5.350012 12.580557 5.370571 32 H 2.098775 2.151100 6.358168 9.699303 1.080449 33 H 3.230766 2.148938 6.126416 12.281197 3.148186 34 H 3.150503 4.899667 2.014177 8.194375 4.260276 35 H 5.106710 6.113585 3.321533 10.946371 6.145231 36 H 6.940913 8.957829 3.350043 7.703747 8.247777 37 H 6.925705 9.130285 4.066798 5.637160 8.143803 38 H 8.114091 10.352549 5.836259 3.484154 9.172016 39 H 6.637088 8.692216 4.894429 3.489060 7.496902 40 H 5.131422 7.207564 2.519780 5.651058 6.214323 41 H 4.121579 4.356228 4.998768 10.840690 4.443319 42 H 7.034652 6.027888 8.306537 15.012981 6.976942 43 H 6.654320 5.975677 7.432191 14.712746 6.891121 44 H 3.260159 3.978139 4.038423 10.910286 4.128315 45 H 2.507686 4.192817 2.725441 9.139199 3.744965 46 H 5.566468 6.846310 2.972450 9.619725 6.560271 47 H 6.612982 7.848084 3.467483 10.531992 7.687564 48 H 6.029048 6.828492 4.172810 11.314977 6.890310 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333031 1.550266 0.000000 14 C 4.757628 2.549382 1.560270 0.000000 15 C 5.823539 3.914540 2.549997 1.534531 0.000000 16 C 5.431632 2.956351 2.519632 1.506445 2.483365 17 C 7.213125 4.762212 4.813493 3.913986 4.678851 18 C 6.667162 4.353030 4.272870 3.670875 4.347062 19 C 10.385676 8.933500 8.946993 8.926928 9.259633 20 C 7.386331 5.330570 5.292674 4.938317 5.478913 21 C 8.372707 6.360321 6.527318 6.144204 6.769035 22 C 9.256046 7.441138 7.598464 7.344074 7.883141 23 C 9.257044 7.635320 7.636884 7.540430 7.922623 24 C 8.374761 6.804530 6.617274 6.602956 6.862163 25 C 7.393696 5.607241 5.359705 5.239838 5.551399 26 C 3.205044 2.505160 1.524030 2.531367 3.009603 27 C 3.569673 3.563509 2.535949 3.625588 3.681191 28 C 4.204113 4.693593 3.806596 4.771750 4.692900 29 C 4.523419 5.049163 4.346903 5.122645 5.146823 30 C 4.235861 4.365414 3.842879 4.415227 4.688503 31 C 3.582366 3.090259 2.554043 3.111855 3.648935 32 H 3.129744 4.454818 5.178716 6.607733 7.554655 33 H 1.081590 2.861298 3.526456 4.816837 5.837209 34 H 4.286254 2.623744 1.931511 2.535161 3.104357 35 H 4.894163 2.767990 2.165905 1.093312 2.160812 36 H 8.138272 5.720029 5.871750 4.950027 5.679500 37 H 8.608136 6.503341 6.806549 6.303174 7.046142 38 H 10.094319 8.299873 8.557976 8.275947 8.865308 39 H 8.629161 7.271578 6.968785 7.084550 7.205251 40 H 6.840859 5.127847 4.648334 4.614640 4.772321 41 H 3.862413 3.811516 2.736677 3.877045 3.824734 42 H 5.346668 6.093769 5.429759 6.175059 6.117198 43 H 4.899804 5.042318 4.687669 5.084945 5.405498 44 H 2.747929 1.091580 2.187542 2.818089 4.240466 45 H 3.314351 1.091654 2.179217 2.761390 4.184374 46 H 5.982377 4.193080 2.765705 2.163124 1.091755 47 H 6.787218 4.713366 3.502533 2.171118 1.092226 48 H 5.787530 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937725 3.764527 2.456348 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763761 10.335497 6.785588 27 C 4.890112 7.258676 6.596396 10.621764 7.433169 28 C 6.140460 8.542988 7.946292 11.971165 8.814869 29 C 6.575292 8.973359 8.565768 12.989013 9.583413 30 C 5.852853 8.173779 7.947286 12.763681 9.096318 31 C 4.503861 6.807995 6.584596 11.500507 7.753969 32 H 6.773956 7.998821 7.095081 8.946396 7.191448 33 H 5.693391 7.603794 7.196346 11.290239 8.066534 34 H 2.520434 4.276878 3.260451 7.141399 3.854666 35 H 2.120298 4.255844 4.327321 9.806125 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023582 2.683425 4.600161 2.149240 41 H 4.929686 7.190509 6.351822 9.893565 7.003709 42 H 7.640947 10.040320 9.644299 14.015369 10.657396 43 H 6.484590 8.710030 8.627452 13.633670 9.850295 44 H 3.350853 5.077152 4.945556 9.820705 6.065258 45 H 2.564658 3.917629 3.498751 8.054194 4.423629 46 H 2.756092 4.794451 4.178837 8.560497 5.074240 47 H 2.696592 4.495730 4.397935 9.428067 5.583097 48 H 3.437421 5.712133 5.401737 10.235165 6.524643 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093786 9.061954 7.971359 6.754725 27 C 8.751024 9.672304 9.444911 8.241361 7.146396 28 C 10.132825 11.058620 10.814642 9.593376 8.518176 29 C 10.859756 11.884547 11.769889 10.607418 9.452311 30 C 10.304329 11.425934 11.472124 10.405690 9.165776 31 C 8.940043 10.082324 10.183047 9.164747 7.896086 32 H 7.982291 8.432858 8.146313 7.365729 6.854273 33 H 9.077819 10.047898 10.109702 9.213157 8.150505 34 H 5.174317 6.057492 5.889042 4.773832 3.597131 35 H 6.796318 8.068478 8.396097 7.547151 6.170819 36 H 2.925987 4.245393 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406822 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343124 9.149835 8.788598 7.530008 6.536112 42 H 11.939416 12.954793 12.814469 11.632903 10.497716 43 H 11.007509 12.181122 12.313522 11.296705 10.024914 44 H 7.008688 8.169664 8.492681 7.736780 6.502439 45 H 5.355989 6.449628 6.740540 6.029441 4.845819 46 H 6.431654 7.417008 7.286537 6.129604 4.898084 47 H 6.784150 7.936652 8.077198 7.109232 5.797284 48 H 7.829245 8.930224 8.921015 7.809522 6.527324 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485316 6.280362 7.059672 7.113787 33 H 3.026887 3.487306 3.855219 3.856311 3.435126 34 H 3.200808 3.615166 5.001465 5.883197 5.640055 35 H 2.739972 4.020299 4.968256 5.018362 4.062290 36 H 7.287995 8.332391 9.610022 10.006613 9.160413 37 H 8.325715 9.172173 10.535251 11.145495 10.466500 38 H 10.066367 10.689633 12.075829 12.870023 12.364824 39 H 8.212242 8.300849 9.605826 10.714750 10.652790 40 H 5.947420 6.223836 7.576541 8.563053 8.369563 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975056 4.899994 4.950436 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350331 3.701525 4.811680 5.527913 5.299264 47 H 4.010482 4.736434 5.665496 5.999401 5.443904 48 H 2.669619 3.181066 3.946565 4.291781 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409397 0.000000 33 H 2.986505 4.162658 0.000000 34 H 4.436318 4.886843 4.869242 0.000000 35 H 2.792343 7.124762 4.744677 3.536193 0.000000 36 H 7.799156 8.818203 8.532608 5.316180 5.198979 37 H 9.084516 8.445289 9.245009 5.701583 6.801165 38 H 11.008111 9.197420 10.888857 7.080189 8.937884 39 H 9.483492 7.405251 9.496128 5.052334 8.091734 40 H 7.155466 6.468719 7.561447 2.809085 5.629087 41 H 3.371488 5.128933 4.060114 3.180574 4.515075 42 H 3.388359 7.822326 4.617706 6.935594 6.025902 43 H 2.133850 7.911375 3.967273 6.558013 4.529556 44 H 2.788526 5.163079 2.713080 3.618783 2.592111 45 H 4.095023 4.590957 3.806555 2.511059 3.091582 46 H 4.293514 7.293228 6.157315 2.655536 3.062373 47 H 4.447101 8.529561 6.765458 3.931338 2.517694 48 H 3.119445 7.773438 5.643903 3.749565 2.484763 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877226 10.190182 7.484670 5.566164 42 H 11.068924 12.228629 13.944414 11.701680 9.589295 43 H 9.644344 11.083469 13.086458 11.598457 9.273424 44 H 5.964874 7.004241 8.971385 8.267014 6.075211 45 H 4.825011 5.460590 7.270229 6.604244 4.538313 46 H 5.807129 6.867419 8.445330 6.357598 4.010985 47 H 5.388792 6.974140 8.871882 7.525347 5.128726 48 H 6.710647 8.108240 9.922750 8.076014 5.683263 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947207 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779223 0.000000 46 H 3.530340 6.492401 6.135805 4.755698 4.369866 47 H 4.901909 6.921628 6.028563 4.926376 4.844849 48 H 3.519743 5.195813 4.634687 4.446659 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927291100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000042 -0.000007 0.000003 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2374 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1631 132. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000070 -0.000004102 -0.000002057 2 9 -0.000001125 -0.000001877 -0.000000496 3 9 0.000002003 0.000004331 0.000001487 4 8 0.000000762 0.000001343 0.000000430 5 7 -0.000003021 0.000001187 0.000001442 6 7 -0.000002926 0.000002038 0.000002074 7 7 -0.000004026 0.000003154 0.000002864 8 7 0.000000685 -0.000001394 -0.000000787 9 7 0.000001208 0.000001459 0.000000389 10 6 -0.000003779 0.000003203 0.000002760 11 6 -0.000003368 0.000001631 0.000001701 12 6 -0.000002056 -0.000000468 0.000000419 13 6 0.000000093 0.000000094 -0.000000105 14 6 0.000000875 -0.000001626 -0.000001059 15 6 0.000002860 -0.000001102 -0.000001542 16 6 0.000000543 -0.000002195 -0.000001312 17 6 0.000000114 -0.000003979 -0.000001943 18 6 0.000000453 -0.000002279 -0.000001082 19 6 0.000001259 0.000000850 0.000000289 20 6 0.000000608 -0.000001428 -0.000000921 21 6 -0.000000150 -0.000002203 -0.000001212 22 6 -0.000000181 -0.000001425 -0.000000663 23 6 0.000000816 0.000000111 -0.000000292 24 6 0.000001675 0.000000921 -0.000000245 25 6 0.000001284 0.000000244 -0.000000354 26 6 0.000000261 0.000000624 0.000000193 27 6 0.000000949 0.000002316 0.000000802 28 6 0.000001150 0.000002791 0.000001124 29 6 0.000000645 0.000001815 0.000000681 30 6 -0.000000277 0.000000303 0.000000171 31 6 -0.000000299 -0.000000350 0.000000164 32 1 -0.000004075 0.000004182 0.000003342 33 1 -0.000003481 0.000001289 0.000001701 34 1 0.000000638 0.000000864 0.000000259 35 1 0.000000358 -0.000002394 -0.000001330 36 1 -0.000000277 -0.000004840 -0.000002341 37 1 -0.000000871 -0.000003465 -0.000001407 38 1 -0.000000560 -0.000002109 -0.000000824 39 1 0.000002356 0.000002109 0.000000339 40 1 0.000002062 0.000000745 -0.000000233 41 1 0.000001472 0.000003071 0.000000978 42 1 0.000000724 0.000002367 0.000000898 43 1 -0.000000745 -0.000000510 -0.000000060 44 1 -0.000002577 -0.000001228 0.000000201 45 1 -0.000002105 -0.000000859 0.000000205 46 1 0.000003419 -0.000000198 -0.000001166 47 1 0.000003470 -0.000002258 -0.000002186 48 1 0.000003085 -0.000000752 -0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004840 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000090 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 2.50D-11 DEPred=-1.41D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.76802133D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 -0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92696 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 -0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 -0.00000 0.00000 -0.00000 -0.00000 3.12152 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18403 0.00000 0.00000 0.00003 0.00003 1.18405 D6 -0.93946 -0.00000 0.00000 0.00003 0.00003 -0.93943 D7 -3.03588 -0.00000 0.00000 0.00003 0.00003 -3.03586 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 0.00000 -0.00000 -0.00000 3.08046 D10 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00955 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -3.07451 -0.00000 0.00000 0.00001 0.00001 -3.07450 D13 0.07309 -0.00000 0.00000 0.00001 0.00001 0.07310 D14 -1.58499 -0.00000 0.00000 -0.00004 -0.00004 -1.58503 D15 2.56041 -0.00000 0.00000 -0.00005 -0.00005 2.56036 D16 0.50612 -0.00000 0.00000 -0.00005 -0.00005 0.50608 D17 1.47266 -0.00000 0.00000 -0.00005 -0.00005 1.47261 D18 -0.66513 -0.00000 0.00000 -0.00006 -0.00006 -0.66519 D19 -2.71941 -0.00000 0.00000 -0.00006 -0.00006 -2.71947 D20 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00356 D21 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13675 0.00000 0.00000 -0.00000 -0.00000 -3.13675 D24 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D25 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D26 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D27 -3.12797 0.00000 0.00000 0.00000 0.00000 -3.12797 D28 0.01204 -0.00000 0.00000 -0.00000 -0.00000 0.01204 D29 3.13952 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-3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000051 0.000004 NO Predicted change in Energy=-6.291608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963142 7.935246 6.652541 2 9 0 -2.032134 10.792557 2.892810 3 9 0 2.331538 9.568290 -0.072460 4 8 0 1.107692 8.410925 4.417673 5 7 0 1.139580 11.153898 5.063900 6 7 0 2.169550 10.877989 5.888405 7 7 0 2.735992 12.511857 4.433095 8 7 0 -0.479085 7.355692 6.488468 9 7 0 3.707038 4.240072 12.055702 10 6 0 3.099803 11.716780 5.474201 11 6 0 1.497566 12.123463 4.200563 12 6 0 -0.086636 10.387420 5.130812 13 6 0 -0.046796 9.169981 4.171865 14 6 0 -1.327752 8.298855 4.358235 15 6 0 -1.293933 7.069435 3.440539 16 6 0 -1.458085 7.853074 5.791298 17 6 0 -2.195111 7.250861 8.028206 18 6 0 -0.874508 7.014126 7.766954 19 6 0 2.935981 4.712573 11.333131 20 6 0 0.108780 6.431312 8.698238 21 6 0 -0.140776 6.387403 10.075641 22 6 0 0.780812 5.822319 10.942777 23 6 0 1.975715 5.298400 10.436263 24 6 0 2.241149 5.346095 9.063879 25 6 0 1.310403 5.910243 8.204076 26 6 0 0.049445 9.668487 2.734890 27 6 0 1.164458 9.370396 1.952914 28 6 0 1.249244 9.868006 0.661420 29 6 0 0.262425 10.663445 0.101299 30 6 0 -0.854626 10.967622 0.872834 31 6 0 -0.938858 10.468350 2.161494 32 1 0 4.072564 11.761442 5.942294 33 1 0 0.829927 12.506505 3.440712 34 1 0 1.008737 8.009150 5.298390 35 1 0 -2.196727 8.914568 4.111028 36 1 0 -2.751906 7.043232 8.929664 37 1 0 -1.053419 6.814228 10.477937 38 1 0 0.587607 5.791300 12.009049 39 1 0 3.170256 4.940155 8.680011 40 1 0 1.505436 5.945611 7.138534 41 1 0 1.961441 8.760592 2.358360 42 1 0 0.373057 11.032091 -0.911298 43 1 0 -1.659559 11.585348 0.492296 44 1 0 -0.930289 11.037376 4.891324 45 1 0 -0.179742 10.045100 6.163215 46 1 0 -0.401008 6.477172 3.649912 47 1 0 -2.177286 6.448388 3.604698 48 1 0 -1.274175 7.375582 2.392174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813167 0.000000 3 F 8.713559 5.416022 0.000000 4 O 4.668254 4.225622 4.795685 0.000000 5 N 5.451223 3.860566 5.506098 2.818249 0.000000 6 N 5.965583 5.160915 6.105200 3.062190 1.347877 7 N 7.638811 5.297499 5.397054 4.412397 2.188721 8 N 2.556040 5.210831 7.472682 2.814172 4.367589 9 N 9.345575 12.642458 13.318192 9.082516 10.162585 10 C 7.242085 5.818466 5.997640 4.001679 2.080302 11 C 6.591759 3.992533 5.048083 3.739262 1.346685 12 C 4.074691 2.992950 5.795910 2.416923 1.447609 13 C 4.022860 2.865362 4.881538 1.403364 2.477729 14 C 2.840872 2.976941 5.884975 2.438745 3.838875 15 C 3.721941 3.834916 5.632893 2.919279 5.023956 16 C 1.735998 4.167892 7.189358 2.963317 4.262911 17 C 1.717763 6.240390 9.564613 5.028936 5.927982 18 C 2.540231 6.274864 8.846406 4.134954 5.338611 19 C 8.191044 11.527679 12.410917 8.052578 9.166296 20 C 3.985398 7.570136 9.576347 4.820780 6.047626 21 C 4.698849 8.635721 10.918532 6.137256 7.033942 22 C 6.073531 9.870050 11.737653 7.027425 7.944535 23 C 6.757353 10.156392 11.348649 6.831156 7.990511 24 C 6.293083 9.273995 10.065177 5.680240 7.137497 25 C 4.977056 7.951043 9.106321 4.542174 6.114393 26 C 5.237156 2.370958 3.619282 2.352256 2.969702 27 C 6.417417 3.622727 2.345928 2.645533 3.586047 28 C 7.574516 4.074474 1.341556 4.031447 4.587742 29 C 7.795264 3.615827 2.347506 4.941600 5.063335 30 C 6.859021 2.344670 3.606016 4.790958 4.645061 31 C 5.539300 1.354690 4.061545 3.675828 3.635085 32 H 8.040236 6.892419 6.634633 4.726616 3.121391 33 H 6.752750 3.380712 4.819784 4.219642 2.135455 34 H 4.197024 4.772951 5.746891 0.973076 3.156191 35 H 2.829444 2.244547 6.199525 3.356616 4.129590 36 H 2.454709 7.142766 10.642160 6.093040 6.854587 37 H 4.420110 8.620854 11.417253 6.629225 7.276934 38 H 6.774696 10.722939 12.777708 8.047478 8.791884 39 H 7.120378 9.736897 9.936239 5.870940 7.470643 40 H 4.915590 7.350745 8.112009 3.693109 5.618204 41 H 6.585796 4.512556 2.588095 2.256530 3.704500 42 H 8.827930 4.507057 2.584959 5.983991 6.025396 43 H 7.278131 2.555347 4.507364 5.757015 5.377815 44 H 4.105799 2.295225 6.118569 3.357969 2.080317 45 H 3.526789 3.832179 6.739252 2.715682 2.044147 46 H 4.207884 4.675074 5.556787 2.570026 5.122943 47 H 3.481043 4.404504 6.601877 3.911976 5.939082 48 H 4.616987 3.535655 4.887081 3.293611 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447687 6.414617 0.000000 9 N 9.190287 11.290239 7.630519 0.000000 10 C 1.319282 1.359562 5.732038 9.979281 0.000000 11 C 2.202630 1.318567 5.645644 11.346049 2.086793 12 C 2.430017 3.601010 3.344939 10.006796 3.469656 13 C 3.282681 4.356636 2.974083 10.027471 4.252452 14 C 4.607003 5.853973 2.479452 10.053548 5.703581 15 C 5.700251 6.844372 3.167932 10.355484 6.711074 16 C 4.724328 6.413989 1.300721 8.886790 5.983571 17 C 6.065071 8.057213 2.307927 7.753769 7.382648 18 C 5.265423 7.373966 1.381142 6.861436 6.570146 19 C 8.261042 10.415341 6.489955 1.157538 9.133062 20 C 5.649325 7.878243 2.466404 5.387166 6.875813 21 C 6.560177 8.810395 3.730931 4.830874 7.750927 22 C 7.282518 9.536698 4.876417 3.507835 8.368257 23 C 7.200862 9.415414 5.083658 2.596174 8.190314 24 C 6.378920 8.546179 4.250987 3.510431 7.362656 25 C 5.547880 7.735238 2.869652 4.834083 6.661084 26 C 3.987782 4.264527 4.440463 11.389610 4.583014 27 C 4.332567 4.299976 5.227955 11.612548 4.653014 28 C 5.402629 4.840031 6.576726 12.943881 5.477718 29 C 6.097029 5.319738 7.230975 14.001173 6.166709 30 C 5.857442 5.287027 6.687482 13.824806 6.113209 31 C 4.870305 4.779186 5.350022 12.580586 5.370604 32 H 2.098774 2.151100 6.358180 9.699401 1.080449 33 H 3.230766 2.148938 6.126434 12.281275 3.148186 34 H 3.150531 4.899644 2.014177 8.194391 4.260280 35 H 5.106709 6.113586 3.321537 10.946378 6.145231 36 H 6.940847 8.957791 3.350043 7.703752 8.247714 37 H 6.925712 9.130319 4.066805 5.637160 8.143810 38 H 8.114138 10.352610 5.836263 3.484155 9.172060 39 H 6.637195 8.692270 4.894423 3.489060 7.496988 40 H 5.131494 7.207583 2.519770 5.651058 6.214371 41 H 4.121638 4.356196 4.998770 10.840694 4.443352 42 H 7.034707 6.027911 8.306540 15.012997 6.977001 43 H 6.654354 5.975716 7.432199 14.712777 6.891167 44 H 3.260150 3.978151 4.038471 10.910383 4.128314 45 H 2.507668 4.192816 2.725492 9.139301 3.744953 46 H 5.566491 6.846281 2.972422 9.619666 6.560275 47 H 6.612993 7.848069 3.467451 10.531923 7.687565 48 H 6.029074 6.828478 4.172792 11.314932 6.890325 11 12 13 14 15 11 C 0.000000 12 C 2.527629 0.000000 13 C 3.333007 1.550266 0.000000 14 C 4.757616 2.549381 1.560270 0.000000 15 C 5.823514 3.914539 2.549997 1.534530 0.000000 16 C 5.431623 2.956353 2.519632 1.506444 2.483365 17 C 7.213111 4.762202 4.813487 3.913986 4.678860 18 C 6.667174 4.353057 4.272878 3.670875 4.347050 19 C 10.385753 8.933581 8.947021 8.926926 9.259589 20 C 7.386365 5.330619 5.292690 4.938316 5.478887 21 C 8.372759 6.360378 6.527339 6.144208 6.769012 22 C 9.256111 7.441206 7.598489 7.344076 7.883111 23 C 9.257109 7.635393 7.636909 7.540427 7.922583 24 C 8.374812 6.804598 6.617295 6.602948 6.862117 25 C 7.393731 5.607298 5.359721 5.239830 5.551358 26 C 3.205022 2.505160 1.524030 2.531366 3.009598 27 C 3.569631 3.563511 2.535950 3.625587 3.681187 28 C 4.204080 4.693594 3.806597 4.771749 4.692894 29 C 4.523405 5.049162 4.346902 5.122642 5.146814 30 C 4.235866 4.365412 3.842877 4.415223 4.688493 31 C 3.582369 3.090256 2.554041 3.111851 3.648926 32 H 3.129744 4.454816 5.178727 6.607735 7.554668 33 H 1.081590 2.861301 3.526417 4.816819 5.837167 34 H 4.286228 2.623755 1.931512 2.535153 3.104347 35 H 4.894163 2.767984 2.165904 1.093312 2.160812 36 H 8.138253 5.720012 5.871741 4.950027 5.679512 37 H 8.608189 6.503393 6.806571 6.303183 7.046130 38 H 10.094393 8.299944 8.558003 8.275952 8.865280 39 H 8.629210 7.271648 6.968805 7.084538 7.205199 40 H 6.840877 5.127895 4.648345 4.614626 4.772276 41 H 3.862356 3.811519 2.736679 3.877047 3.824733 42 H 5.346657 6.093768 5.429758 6.175056 6.117188 43 H 4.899822 5.042316 4.687667 5.084940 5.405487 44 H 2.747948 1.091580 2.187543 2.818095 4.240468 45 H 3.314357 1.091654 2.179216 2.761385 4.184372 46 H 5.982341 4.193082 2.765705 2.163124 1.091754 47 H 6.787199 4.713365 3.502533 2.171118 1.092227 48 H 5.787504 4.240466 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610109 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229633 0.000000 21 C 4.715834 3.026193 2.502235 3.721931 1.400517 22 C 5.972802 4.403586 3.774432 2.455334 2.420837 23 C 6.316094 5.196791 4.265290 1.438637 2.790998 24 C 5.538868 4.937728 3.764526 2.456349 2.420411 25 C 4.154590 3.757235 2.486658 3.723963 1.399860 26 C 3.861347 6.237159 5.763766 10.335518 6.785598 27 C 4.890111 7.258671 6.596397 10.621774 7.433173 28 C 6.140458 8.542983 7.946293 11.971173 8.814872 29 C 6.575289 8.973354 8.565770 12.989028 9.583419 30 C 5.852851 8.173773 7.947290 12.763705 9.096329 31 C 4.503858 6.807989 6.584602 11.500534 7.753982 32 H 6.773937 7.998758 7.095063 8.946480 7.191460 33 H 5.693388 7.603798 7.196367 11.290310 8.066572 34 H 2.520422 4.276861 3.260444 7.141414 3.854667 35 H 2.120299 4.255844 4.327324 9.806132 5.703018 36 H 3.489865 1.079702 2.208476 6.600052 2.934541 37 H 4.817421 2.737752 2.724224 4.589512 2.159782 38 H 6.862667 5.071582 4.650640 2.671213 3.405930 39 H 6.184764 5.878042 4.636286 2.673149 3.405366 40 H 3.773051 4.023586 2.683425 4.600162 2.149239 41 H 4.929686 7.190505 6.351821 9.893569 7.003709 42 H 7.640944 10.040315 9.644300 14.015383 10.657401 43 H 6.484588 8.710025 8.627458 13.633698 9.850309 44 H 3.350865 5.077155 4.945594 9.820797 6.065318 45 H 2.564656 3.917611 3.498783 8.054291 4.423692 46 H 2.756093 4.794461 4.178822 8.560442 5.074207 47 H 2.696592 4.495743 4.397916 9.428003 5.583058 48 H 3.437421 5.712140 5.401726 10.235124 6.524619 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790820 2.408246 1.387015 0.000000 26 C 8.042906 9.093806 9.061972 7.971370 6.754733 27 C 8.751033 9.672314 9.444919 8.241364 7.146396 28 C 10.132833 11.058630 10.814648 9.593376 8.518174 29 C 10.859771 11.884565 11.769901 10.607422 9.452311 30 C 10.304351 11.425960 11.472144 10.405701 9.165781 31 C 8.940067 10.082351 10.183070 9.164762 7.896095 32 H 7.982298 8.432891 8.146377 7.365803 6.854321 33 H 9.077882 10.047971 10.109764 9.213198 8.150531 34 H 5.174319 6.057498 5.889054 4.773846 3.597141 35 H 6.796330 8.068490 8.396103 7.547150 6.170816 36 H 2.925983 4.245392 5.259723 5.275309 4.279311 37 H 1.084867 2.136437 3.387495 3.874164 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873660 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146543 1.083821 41 H 8.343127 9.149838 8.788600 7.530007 6.536110 42 H 11.939430 12.954809 12.814480 11.632905 10.497714 43 H 11.007536 12.181152 12.313546 11.296718 10.024921 44 H 7.008760 8.169747 8.492765 7.736854 6.502501 45 H 5.356057 6.449710 6.740630 6.029528 4.845894 46 H 6.431623 7.416967 7.286486 6.129548 4.898035 47 H 6.784114 7.936605 8.077139 7.109168 5.797228 48 H 7.829225 8.930196 8.920978 7.809479 6.527287 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383300 1.391256 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554583 5.485374 6.280435 7.059744 7.113844 33 H 3.026827 3.487210 3.855122 3.856243 3.435095 34 H 3.200808 3.615169 5.001468 5.883198 5.640055 35 H 2.739971 4.020299 4.968255 5.018360 4.062287 36 H 7.287987 8.332385 9.610016 10.006606 9.160405 37 H 8.325736 9.172185 10.535265 11.145516 10.466528 38 H 10.066391 10.689646 12.075843 12.870045 12.364855 39 H 8.212250 8.300849 9.605822 10.714749 10.652796 40 H 5.947419 6.223831 7.576531 8.563044 8.369557 41 H 2.149832 1.082326 2.147836 3.406146 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735680 3.975052 4.899988 4.950428 4.019808 45 H 3.456556 4.470876 5.687100 6.109394 5.412453 46 H 3.350323 3.701518 4.811671 5.527901 5.299252 47 H 4.010478 4.736430 5.665490 5.999392 5.443894 48 H 2.669613 3.181063 3.946559 4.291770 3.922648 31 32 33 34 35 31 C 0.000000 32 H 6.409438 0.000000 33 H 2.986482 4.162658 0.000000 34 H 4.436317 4.886854 4.869203 0.000000 35 H 2.792339 7.124763 4.744678 3.536186 0.000000 36 H 7.799147 8.818122 8.532612 5.316163 5.198978 37 H 9.084545 8.445276 9.245082 5.701581 6.801184 38 H 11.008144 9.197448 10.888943 7.080194 8.937900 39 H 9.483503 7.405350 9.496159 5.052352 8.091728 40 H 7.155464 6.468774 7.561450 2.809098 5.629077 41 H 3.371488 5.128988 4.060009 3.180579 4.515076 42 H 3.388359 7.822406 4.617643 6.935596 6.025899 43 H 2.133850 7.911430 3.967270 6.558013 4.529552 44 H 2.788519 5.163076 2.713112 3.618795 2.592111 45 H 4.095017 4.590942 3.806569 2.511074 3.091569 46 H 4.293503 7.293242 6.157258 2.655526 3.062373 47 H 4.447092 8.529567 6.765427 3.931325 2.517695 48 H 3.119433 7.773464 5.643850 3.749559 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309643 0.000000 38 H 4.711931 2.466506 0.000000 39 H 6.289457 4.958237 4.298490 0.000000 40 H 4.747408 4.295794 4.958643 2.481677 0.000000 41 H 8.267224 8.877231 10.190187 7.484667 5.566158 42 H 11.068917 12.228650 13.944436 11.701677 9.589284 43 H 9.644336 11.083502 13.086495 11.598465 9.273419 44 H 5.964869 7.004312 8.971473 8.267087 6.075260 45 H 4.824985 5.460647 7.270311 6.604333 4.538379 46 H 5.807144 6.867399 8.445291 6.357535 4.010931 47 H 5.388811 6.974118 8.871838 7.525276 5.128667 48 H 6.710658 8.108231 9.922725 8.075963 5.683220 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947198 4.492611 0.000000 45 H 4.550994 7.164389 6.059830 1.779224 0.000000 46 H 3.530337 6.492389 6.135793 4.755702 4.369869 47 H 4.901908 6.921619 6.028552 4.926379 4.844845 48 H 3.519745 5.195802 4.634672 4.446655 4.748143 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722902 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0918780188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000087 0.000019 -0.000013 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1631 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000180 -0.000004485 -0.000002191 2 9 -0.000001294 -0.000001690 -0.000000667 3 9 0.000001979 0.000004320 0.000001535 4 8 0.000000655 0.000001300 0.000000302 5 7 -0.000002609 0.000000701 0.000001310 6 7 -0.000003144 0.000002107 0.000002079 7 7 -0.000004085 0.000003412 0.000003059 8 7 0.000000953 -0.000001206 -0.000000940 9 7 0.000001295 0.000001551 0.000000473 10 6 -0.000003549 0.000003037 0.000002326 11 6 -0.000003540 0.000002015 0.000002096 12 6 -0.000002033 -0.000000266 0.000000467 13 6 -0.000000111 -0.000000156 0.000000228 14 6 0.000000852 -0.000001330 -0.000001008 15 6 0.000002708 -0.000001224 -0.000001422 16 6 0.000000699 -0.000002140 -0.000001254 17 6 -0.000000113 -0.000003726 -0.000001903 18 6 0.000000393 -0.000002264 -0.000001414 19 6 0.000000712 0.000000980 -0.000000255 20 6 0.000000505 -0.000001441 -0.000000851 21 6 -0.000000228 -0.000002210 -0.000000823 22 6 0.000000104 -0.000001507 -0.000000670 23 6 0.000001035 0.000000081 -0.000000066 24 6 0.000001644 0.000000871 -0.000000008 25 6 0.000001734 -0.000000010 -0.000000490 26 6 0.000000350 0.000000688 0.000000231 27 6 0.000000979 0.000002215 0.000000858 28 6 0.000001225 0.000002828 0.000000954 29 6 0.000000493 0.000001881 0.000000784 30 6 -0.000000201 0.000000299 0.000000222 31 6 -0.000000292 -0.000000284 -0.000000211 32 1 -0.000004056 0.000004144 0.000003314 33 1 -0.000003452 0.000001300 0.000001748 34 1 0.000000733 0.000000816 0.000000088 35 1 0.000000341 -0.000002549 -0.000001240 36 1 -0.000000238 -0.000004826 -0.000002274 37 1 -0.000000871 -0.000003411 -0.000001429 38 1 -0.000000601 -0.000002055 -0.000000871 39 1 0.000002312 0.000002142 0.000000307 40 1 0.000002028 0.000000759 -0.000000267 41 1 0.000001533 0.000002952 0.000001062 42 1 0.000000747 0.000002357 0.000000946 43 1 -0.000000702 -0.000000514 -0.000000003 44 1 -0.000002559 -0.000001367 0.000000274 45 1 -0.000002270 -0.000000855 0.000000284 46 1 0.000003505 -0.000000227 -0.000001133 47 1 0.000003546 -0.000002231 -0.000002211 48 1 0.000003068 -0.000000782 -0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004826 RMS 0.000001840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000685 RMS 0.000000120 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= 1.73D-11 DEPred=-6.29D-11 R=-2.75D-01 Trust test=-2.75D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.10518357D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51251 0.48749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 0.00000 -0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 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 0.000106 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.519244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963157 7.935203 6.652523 2 9 0 -2.032127 10.792571 2.892821 3 9 0 2.331534 9.568296 -0.072462 4 8 0 1.107685 8.410902 4.417660 5 7 0 1.139592 11.153876 5.063905 6 7 0 2.169576 10.877944 5.888384 7 7 0 2.735992 12.511852 4.433109 8 7 0 -0.479089 7.355692 6.488464 9 7 0 3.707049 4.240128 12.055718 10 6 0 3.099823 11.716745 5.474185 11 6 0 1.497562 12.123466 4.200590 12 6 0 -0.086626 10.387401 5.130820 13 6 0 -0.046798 9.169970 4.171862 14 6 0 -1.327759 8.298851 4.358230 15 6 0 -1.293949 7.069435 3.440526 16 6 0 -1.458092 7.853062 5.791289 17 6 0 -2.195123 7.250828 8.028191 18 6 0 -0.874514 7.014114 7.766946 19 6 0 2.935989 4.712617 11.333143 20 6 0 0.108778 6.431315 8.698235 21 6 0 -0.140779 6.387415 10.075639 22 6 0 0.780812 5.822343 10.942778 23 6 0 1.975719 5.298429 10.436270 24 6 0 2.241154 5.346116 9.063885 25 6 0 1.310405 5.910251 8.204077 26 6 0 0.049444 9.668487 2.734891 27 6 0 1.164454 9.370394 1.952912 28 6 0 1.249242 9.868014 0.661422 29 6 0 0.262429 10.663464 0.101307 30 6 0 -0.854619 10.967642 0.872845 31 6 0 -0.938854 10.468361 2.161502 32 1 0 4.072593 11.761392 5.942261 33 1 0 0.829909 12.506529 3.440762 34 1 0 1.008735 8.009130 5.298378 35 1 0 -2.196731 8.914570 4.111028 36 1 0 -2.751919 7.043187 8.929645 37 1 0 -1.053425 6.814237 10.477929 38 1 0 0.587607 5.791332 12.009051 39 1 0 3.170264 4.940180 8.680022 40 1 0 1.505438 5.945612 7.138535 41 1 0 1.961433 8.760581 2.358353 42 1 0 0.373062 11.032117 -0.911287 43 1 0 -1.659549 11.585377 0.492314 44 1 0 -0.930278 11.037362 4.891342 45 1 0 -0.179728 10.045072 6.163220 46 1 0 -0.401027 6.477167 3.649894 47 1 0 -2.177305 6.448393 3.604684 48 1 0 -1.274192 7.375588 2.392162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813182 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668261 4.225624 4.795681 0.000000 5 N 5.451248 3.860563 5.506093 2.818254 0.000000 6 N 5.965617 5.160911 6.105169 3.062179 1.347877 7 N 7.638836 5.297488 5.397062 4.412416 2.188721 8 N 2.556041 5.210826 7.472681 2.814169 4.367573 9 N 9.345574 12.642442 13.318189 9.082510 10.162539 10 C 7.242117 5.818458 5.997615 4.001682 2.080302 11 C 6.591778 3.992524 5.048106 3.739285 1.346685 12 C 4.074713 2.992954 5.795910 2.416924 1.447609 13 C 4.022870 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884976 2.438744 3.838875 15 C 3.721926 3.834922 5.632896 2.919276 5.023956 16 C 1.735999 4.167895 7.189358 2.963318 4.262912 17 C 1.717763 6.240396 9.564615 5.028941 5.927992 18 C 2.540231 6.274862 8.846406 4.134954 5.338602 19 C 8.191043 11.527665 12.410914 8.052572 9.166253 20 C 3.985398 7.570129 9.576346 4.820778 6.047604 21 C 4.698849 8.635709 10.918529 6.137254 7.033916 22 C 6.073531 9.870036 11.737649 7.027422 7.944502 23 C 6.757353 10.156379 11.348647 6.831152 7.990473 24 C 6.293083 9.273987 10.065178 5.680235 7.137461 25 C 4.977056 7.951039 9.106322 4.542170 6.114365 26 C 5.237163 2.370959 3.619282 2.352255 2.969699 27 C 6.417421 3.622727 2.345928 2.645530 3.586043 28 C 7.574520 4.074474 1.341556 4.031444 4.587736 29 C 7.795270 3.615827 2.347506 4.941598 5.063329 30 C 6.859030 2.344670 3.606016 4.790957 4.645056 31 C 5.539311 1.354691 4.061545 3.675827 3.635081 32 H 8.040272 6.892409 6.634594 4.726613 3.121391 33 H 6.752761 3.380702 4.819838 4.219674 2.135455 34 H 4.197035 4.772954 5.746887 0.973076 3.156189 35 H 2.829446 2.244551 6.199526 3.356616 4.129590 36 H 2.454710 7.142774 10.642161 6.093045 6.854602 37 H 4.420110 8.620839 11.417248 6.629223 7.276912 38 H 6.774696 10.722922 12.777703 8.047475 8.791849 39 H 7.120377 9.736891 9.936241 5.870935 7.470606 40 H 4.915590 7.350746 8.112013 3.693105 5.618180 41 H 6.585798 4.512556 2.588095 2.256526 3.704497 42 H 8.827936 4.507056 2.584959 5.983988 6.025389 43 H 7.278141 2.555346 4.507364 5.757015 5.377809 44 H 4.105818 2.295230 6.118572 3.357969 2.080316 45 H 3.526817 3.832186 6.739250 2.715682 2.044149 46 H 4.207869 4.675079 5.556788 2.570021 5.122942 47 H 3.481019 4.404510 6.601881 3.911973 5.939082 48 H 4.616974 3.535660 4.887085 3.293608 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447672 6.414609 0.000000 9 N 9.190236 11.290197 7.630519 0.000000 10 C 1.319282 1.359561 5.732028 9.979234 0.000000 11 C 2.202630 1.318567 5.645634 11.346008 2.086793 12 C 2.430018 3.601009 3.344918 10.006755 3.469656 13 C 3.282673 4.356644 2.974075 10.027457 4.252450 14 C 4.607000 5.853978 2.479453 10.053549 5.703581 15 C 5.700242 6.844381 3.167943 10.355506 6.711072 16 C 4.724333 6.413994 1.300721 8.886790 5.983577 17 C 6.065092 8.057226 2.307928 7.753768 7.382670 18 C 5.265421 7.373964 1.381142 6.861435 6.570148 19 C 8.260996 10.415303 6.489955 1.157538 9.133019 20 C 5.649307 7.878229 2.466404 5.387166 6.875799 21 C 6.560160 8.810374 3.730930 4.830874 7.750912 22 C 7.282491 9.536669 4.876416 3.507835 8.368231 23 C 7.200822 9.415382 5.083659 2.596174 8.190279 24 C 6.378876 8.546153 4.250990 3.510431 7.362620 25 C 5.547846 7.735221 2.869655 4.834082 6.661059 26 C 3.987765 4.264530 4.440459 11.389600 4.583002 27 C 4.332542 4.299985 5.227952 11.612541 4.652996 28 C 5.402602 4.840035 6.576724 12.943875 5.477695 29 C 6.097006 5.319734 7.230973 14.001164 6.166686 30 C 5.857426 5.287017 6.687479 13.824794 6.113190 31 C 4.870293 4.779179 5.350018 12.580573 5.370590 32 H 2.098774 2.151100 6.358171 9.699350 1.080449 33 H 3.230766 2.148938 6.126425 12.281237 3.148186 34 H 3.150517 4.899655 2.014176 8.194384 4.260278 35 H 5.106709 6.113586 3.321535 10.946375 6.145231 36 H 6.940875 8.957807 3.350043 7.703749 8.247741 37 H 6.925704 9.130299 4.066801 5.637160 8.143802 38 H 8.114112 10.352577 5.836261 3.484154 9.172035 39 H 6.637143 8.692243 4.894426 3.489060 7.496945 40 H 5.131458 7.207573 2.519775 5.651058 6.214346 41 H 4.121611 4.356213 4.998767 10.840690 4.443337 42 H 7.034683 6.027904 8.306538 15.012988 6.976976 43 H 6.654340 5.975701 7.432196 14.712763 6.891148 44 H 3.260154 3.978145 4.038448 10.910338 4.128315 45 H 2.507677 4.192817 2.725466 9.139253 3.744959 46 H 5.566479 6.846294 2.972437 9.619694 6.560272 47 H 6.612987 7.848077 3.467465 10.531953 7.687564 48 H 6.029064 6.828488 4.172801 11.314954 6.890320 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333019 1.550266 0.000000 14 C 4.757622 2.549381 1.560270 0.000000 15 C 5.823526 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956351 2.519632 1.506444 2.483365 17 C 7.213117 4.762206 4.813489 3.913986 4.678855 18 C 6.667167 4.353043 4.272874 3.670875 4.347056 19 C 10.385715 8.933543 8.947008 8.926927 9.259610 20 C 7.386346 5.330595 5.292682 4.938316 5.478899 21 C 8.372732 6.360350 6.527329 6.144206 6.769023 22 C 9.256078 7.441173 7.598477 7.344075 7.883125 23 C 9.257076 7.635358 7.636897 7.540429 7.922602 24 C 8.374786 6.804566 6.617286 6.602952 6.862139 25 C 7.393712 5.607270 5.359713 5.239834 5.551377 26 C 3.205034 2.505160 1.524030 2.531367 3.009600 27 C 3.569653 3.563510 2.535950 3.625587 3.681190 28 C 4.204098 4.693594 3.806596 4.771750 4.692897 29 C 4.523415 5.049163 4.346903 5.122644 5.146818 30 C 4.235867 4.365414 3.842878 4.415225 4.688498 31 C 3.582370 3.090258 2.554042 3.111854 3.648930 32 H 3.129744 4.454817 5.178722 6.607734 7.554662 33 H 1.081590 2.861300 3.526436 4.816828 5.837188 34 H 4.286240 2.623750 1.931511 2.535157 3.104351 35 H 4.894164 2.767986 2.165905 1.093312 2.160812 36 H 8.138261 5.720020 5.871745 4.950027 5.679506 37 H 8.608161 6.503367 6.806560 6.303179 7.046135 38 H 10.094355 8.299910 8.557990 8.275950 8.865293 39 H 8.629185 7.271615 6.968796 7.084544 7.205224 40 H 6.840867 5.127872 4.648340 4.614633 4.772297 41 H 3.862384 3.811517 2.736678 3.877046 3.824734 42 H 5.346665 6.093770 5.429759 6.175058 6.117193 43 H 4.899817 5.042318 4.687669 5.084943 5.405492 44 H 2.747939 1.091580 2.187543 2.818092 4.240467 45 H 3.314354 1.091654 2.179216 2.761387 4.184372 46 H 5.982357 4.193080 2.765704 2.163124 1.091755 47 H 6.787209 4.713365 3.502533 2.171118 1.092226 48 H 5.787519 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715833 3.026194 2.502235 3.721931 1.400517 22 C 5.972801 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538870 4.937726 3.764526 2.456348 2.420410 25 C 4.154592 3.757234 2.486659 3.723963 1.399860 26 C 3.861348 6.237161 5.763763 10.335508 6.785593 27 C 4.890111 7.258673 6.596396 10.621768 7.433170 28 C 6.140459 8.542986 7.946292 11.971168 8.814869 29 C 6.575291 8.973357 8.565769 12.989020 9.583416 30 C 5.852853 8.173777 7.947289 12.763694 9.096324 31 C 4.503860 6.807993 6.584600 11.500522 7.753976 32 H 6.773944 7.998785 7.095068 8.946436 7.191450 33 H 5.693390 7.603796 7.196356 11.290275 8.066553 34 H 2.520427 4.276868 3.260446 7.141407 3.854666 35 H 2.120299 4.255844 4.327323 9.806129 5.703016 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817417 2.737755 2.724223 4.589512 2.159782 38 H 6.862665 5.071583 4.650640 2.671213 3.405930 39 H 6.184766 5.878040 4.636286 2.673148 3.405366 40 H 3.773055 4.023584 2.683425 4.600162 2.149240 41 H 4.929685 7.190506 6.351820 9.893565 7.003707 42 H 7.640946 10.040318 9.644300 14.015375 10.657398 43 H 6.484590 8.710029 8.627456 13.633685 9.850303 44 H 3.350859 5.077154 4.945576 9.820754 6.065289 45 H 2.564655 3.917618 3.498767 8.054246 4.423661 46 H 2.756093 4.794457 4.178830 8.560469 5.074224 47 H 2.696591 4.495735 4.397923 9.428031 5.583075 48 H 3.437421 5.712136 5.401732 10.235144 6.524631 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042897 9.093797 9.061963 7.971364 6.754729 27 C 8.751028 9.672308 9.444914 8.241361 7.146395 28 C 10.132828 11.058624 10.814644 9.593375 8.518174 29 C 10.859763 11.884556 11.769894 10.607419 9.452311 30 C 10.304341 11.425948 11.472135 10.405696 9.165779 31 C 8.940056 10.082338 10.183060 9.164755 7.896091 32 H 7.982290 8.432870 8.146342 7.365764 6.854295 33 H 9.077851 10.047935 10.109733 9.213178 8.150518 34 H 5.174317 6.057495 5.889048 4.773840 3.597136 35 H 6.796325 8.068484 8.396100 7.547150 6.170818 36 H 2.925985 4.245392 5.259721 5.275306 4.279307 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343124 9.149835 8.788597 7.530005 6.536109 42 H 11.939423 12.954801 12.814474 11.632903 10.497714 43 H 11.007524 12.181138 12.313535 11.296712 10.024918 44 H 7.008726 8.169708 8.492725 7.736819 6.502472 45 H 5.356024 6.449671 6.740588 6.029488 4.845859 46 H 6.431639 7.416988 7.286511 6.129576 4.898059 47 H 6.784129 7.936626 8.077165 7.109196 5.797253 48 H 7.829235 8.930210 8.920996 7.809501 6.527305 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554566 5.485348 6.280402 7.059712 7.113820 33 H 3.026857 3.487257 3.855170 3.856279 3.435113 34 H 3.200808 3.615167 5.001465 5.883197 5.640055 35 H 2.739972 4.020299 4.968256 5.018362 4.062290 36 H 7.287991 8.332387 9.610019 10.006610 9.160410 37 H 8.325726 9.172178 10.535258 11.145506 10.466515 38 H 10.066380 10.689639 12.075835 12.870034 12.364841 39 H 8.212246 8.300848 9.605822 10.714748 10.652793 40 H 5.947419 6.223832 7.576534 8.563047 8.369560 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975054 4.899991 4.950433 4.019814 45 H 3.456556 4.470874 5.687099 6.109395 5.412456 46 H 3.350325 3.701519 4.811673 5.527904 5.299256 47 H 4.010481 4.736433 5.665494 5.999398 5.443901 48 H 2.669618 3.181067 3.946564 4.291777 3.922654 31 32 33 34 35 31 C 0.000000 32 H 6.409420 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436317 4.886848 4.869221 0.000000 35 H 2.792342 7.124762 4.744679 3.536189 0.000000 36 H 7.799153 8.818157 8.532610 5.316170 5.198979 37 H 9.084532 8.445277 9.245045 5.701581 6.801175 38 H 11.008129 9.197429 10.888901 7.080191 8.937892 39 H 9.483498 7.405300 9.496144 5.052344 8.091731 40 H 7.155465 6.468744 7.561448 2.809092 5.629082 41 H 3.371487 5.128963 4.060060 3.180576 4.515076 42 H 3.388359 7.822371 4.617676 6.935595 6.025902 43 H 2.133850 7.911407 3.967275 6.558013 4.529555 44 H 2.788524 5.163077 2.713097 3.618789 2.592111 45 H 4.095021 4.590949 3.806562 2.511067 3.091574 46 H 4.293507 7.293234 6.157284 2.655530 3.062373 47 H 4.447098 8.529563 6.765443 3.931329 2.517695 48 H 3.119439 7.773454 5.643878 3.749563 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309650 0.000000 38 H 4.711933 2.466506 0.000000 39 H 6.289452 4.958237 4.298490 0.000000 40 H 4.747403 4.295794 4.958643 2.481677 0.000000 41 H 8.267225 8.877227 10.190182 7.484667 5.566159 42 H 11.068921 12.228640 13.944425 11.701677 9.589288 43 H 9.644342 11.083487 13.086478 11.598461 9.273422 44 H 5.964872 7.004277 8.971431 8.267053 6.075237 45 H 4.824996 5.460619 7.270272 6.604292 4.538348 46 H 5.807138 6.867409 8.445311 6.357565 4.010957 47 H 5.388801 6.974127 8.871857 7.525308 5.128693 48 H 6.710652 8.108236 9.922737 8.075988 5.683241 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947204 4.492617 0.000000 45 H 4.550990 7.164390 6.059834 1.779224 0.000000 46 H 3.530337 6.492392 6.135797 4.755700 4.369867 47 H 4.901909 6.921625 6.028559 4.926378 4.844845 48 H 3.519747 5.195809 4.634679 4.446657 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922338654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000043 -0.000009 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3589 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3092 1478. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000010 -0.000004237 -0.000002084 2 9 -0.000001157 -0.000001835 -0.000000536 3 9 0.000001993 0.000004320 0.000001520 4 8 0.000000739 0.000001270 0.000000376 5 7 -0.000002798 0.000001075 0.000001407 6 7 -0.000003031 0.000002013 0.000001946 7 7 -0.000003981 0.000003230 0.000002805 8 7 0.000000801 -0.000001346 -0.000000883 9 7 0.000001206 0.000001505 0.000000379 10 6 -0.000003736 0.000003161 0.000002736 11 6 -0.000003528 0.000001753 0.000001938 12 6 -0.000002042 -0.000000329 0.000000469 13 6 0.000000061 0.000000038 0.000000074 14 6 0.000000857 -0.000001553 -0.000001060 15 6 0.000002852 -0.000001186 -0.000001497 16 6 0.000000583 -0.000002209 -0.000001269 17 6 -0.000000001 -0.000003886 -0.000001937 18 6 0.000000416 -0.000002223 -0.000001208 19 6 0.000001155 0.000000853 0.000000191 20 6 0.000000589 -0.000001447 -0.000000896 21 6 -0.000000186 -0.000002207 -0.000001058 22 6 -0.000000077 -0.000001438 -0.000000665 23 6 0.000000845 0.000000134 -0.000000252 24 6 0.000001656 0.000000899 -0.000000177 25 6 0.000001444 0.000000145 -0.000000402 26 6 0.000000197 0.000000679 0.000000269 27 6 0.000001054 0.000002244 0.000000763 28 6 0.000001134 0.000002852 0.000000987 29 6 0.000000545 0.000001850 0.000000788 30 6 -0.000000168 0.000000260 0.000000187 31 6 -0.000000381 -0.000000248 -0.000000059 32 1 -0.000004045 0.000004181 0.000003328 33 1 -0.000003464 0.000001289 0.000001723 34 1 0.000000701 0.000000842 0.000000195 35 1 0.000000310 -0.000002438 -0.000001306 36 1 -0.000000258 -0.000004843 -0.000002313 37 1 -0.000000876 -0.000003435 -0.000001417 38 1 -0.000000571 -0.000002084 -0.000000836 39 1 0.000002340 0.000002113 0.000000329 40 1 0.000002041 0.000000749 -0.000000256 41 1 0.000001521 0.000003004 0.000001029 42 1 0.000000736 0.000002353 0.000000941 43 1 -0.000000706 -0.000000529 -0.000000023 44 1 -0.000002564 -0.000001292 0.000000209 45 1 -0.000002177 -0.000000851 0.000000227 46 1 0.000003425 -0.000000197 -0.000001156 47 1 0.000003473 -0.000002250 -0.000002190 48 1 0.000003083 -0.000000750 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000026 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= -3.82D-11 DEPred=-4.52D-11 R= 8.45D-01 Trust test= 8.45D-01 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.13738092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 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0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.715681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963149 7.935227 6.652532 2 9 0 -2.032132 10.792561 2.892814 3 9 0 2.331540 9.568298 -0.072458 4 8 0 1.107688 8.410913 4.417666 5 7 0 1.139583 11.153887 5.063903 6 7 0 2.169562 10.877967 5.888394 7 7 0 2.735986 12.511858 4.433103 8 7 0 -0.479087 7.355690 6.488465 9 7 0 3.707043 4.240097 12.055709 10 6 0 3.099810 11.716764 5.474192 11 6 0 1.497559 12.123466 4.200579 12 6 0 -0.086633 10.387408 5.130816 13 6 0 -0.046797 9.169974 4.171863 14 6 0 -1.327755 8.298850 4.358231 15 6 0 -1.293940 7.069432 3.440532 16 6 0 -1.458088 7.853066 5.791293 17 6 0 -2.195116 7.250848 8.028200 18 6 0 -0.874511 7.014121 7.766950 19 6 0 2.935984 4.712592 11.333136 20 6 0 0.108779 6.431314 8.698236 21 6 0 -0.140773 6.387418 10.075641 22 6 0 0.780816 5.822339 10.942778 23 6 0 1.975717 5.298413 10.436266 24 6 0 2.241147 5.346096 9.063880 25 6 0 1.310400 5.910239 8.204075 26 6 0 0.049445 9.668487 2.734890 27 6 0 1.164458 9.370397 1.952915 28 6 0 1.249246 9.868013 0.661423 29 6 0 0.262429 10.663457 0.101304 30 6 0 -0.854621 10.967632 0.872840 31 6 0 -0.938856 10.468354 2.161497 32 1 0 4.072576 11.761419 5.942275 33 1 0 0.829912 12.506519 3.440740 34 1 0 1.008736 8.009138 5.298383 35 1 0 -2.196729 8.914565 4.111026 36 1 0 -2.751911 7.043216 8.929657 37 1 0 -1.053414 6.814248 10.477934 38 1 0 0.587614 5.791330 12.009051 39 1 0 3.170253 4.940151 8.680014 40 1 0 1.505430 5.945597 7.138532 41 1 0 1.961439 8.760589 2.358359 42 1 0 0.373063 11.032108 -0.911291 43 1 0 -1.659553 11.585362 0.492304 44 1 0 -0.930286 11.037366 4.891334 45 1 0 -0.179737 10.045084 6.163218 46 1 0 -0.401015 6.477168 3.649903 47 1 0 -2.177293 6.448387 3.604690 48 1 0 -1.274182 7.375582 2.392167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813173 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668257 4.225624 4.795682 0.000000 5 N 5.451231 3.860565 5.506092 2.818252 0.000000 6 N 5.965597 5.160913 6.105180 3.062184 1.347877 7 N 7.638819 5.297492 5.397054 4.412408 2.188721 8 N 2.556041 5.210829 7.472681 2.814171 4.367581 9 N 9.345574 12.642451 13.318189 9.082513 10.162563 10 C 7.242098 5.818462 5.997621 4.001681 2.080302 11 C 6.591763 3.992528 5.048093 3.739276 1.346685 12 C 4.074697 2.992954 5.795909 2.416924 1.447609 13 C 4.022863 2.865364 4.881538 1.403364 2.477729 14 C 2.840872 2.976943 5.884976 2.438744 3.838875 15 C 3.721936 3.834920 5.632897 2.919276 5.023956 16 C 1.735999 4.167894 7.189358 2.963318 4.262911 17 C 1.717763 6.240391 9.564614 5.028938 5.927983 18 C 2.540231 6.274863 8.846406 4.134953 5.338604 19 C 8.191044 11.527673 12.410914 8.052575 9.166275 20 C 3.985398 7.570133 9.576346 4.820779 6.047613 21 C 4.698850 8.635713 10.918527 6.137252 7.033921 22 C 6.073531 9.870041 11.737648 7.027421 7.944513 23 C 6.757353 10.156386 11.348647 6.831154 7.990492 24 C 6.293083 9.273994 10.065179 5.680240 7.137484 25 C 4.977056 7.951044 9.106323 4.542175 6.114385 26 C 5.237158 2.370959 3.619282 2.352255 2.969700 27 C 6.417418 3.622727 2.345928 2.645531 3.586043 28 C 7.574518 4.074474 1.341556 4.031444 4.587737 29 C 7.795267 3.615827 2.347506 4.941599 5.063330 30 C 6.859025 2.344670 3.606016 4.790957 4.645057 31 C 5.539304 1.354691 4.061545 3.675827 3.635082 32 H 8.040251 6.892414 6.634606 4.726615 3.121391 33 H 6.752750 3.380705 4.819812 4.219660 2.135455 34 H 4.197029 4.772954 5.746888 0.973076 3.156191 35 H 2.829445 2.244550 6.199527 3.356616 4.129590 36 H 2.454710 7.142769 10.642160 6.093042 6.854589 37 H 4.420111 8.620842 11.417245 6.629220 7.276911 38 H 6.774696 10.722928 12.777700 8.047473 8.791858 39 H 7.120377 9.736899 9.936244 5.870942 7.470634 40 H 4.915589 7.350750 8.112015 3.693114 5.618203 41 H 6.585797 4.512556 2.588095 2.256526 3.704496 42 H 8.827933 4.507056 2.584959 5.983989 6.025390 43 H 7.278136 2.555346 4.507364 5.757015 5.377811 44 H 4.105803 2.295229 6.118570 3.357969 2.080316 45 H 3.526799 3.832184 6.739250 2.715682 2.044148 46 H 4.207880 4.675077 5.556790 2.570022 5.122942 47 H 3.481035 4.404508 6.601882 3.911973 5.939082 48 H 4.616982 3.535659 4.887086 3.293609 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447681 6.414614 0.000000 9 N 9.190264 11.290221 7.630519 0.000000 10 C 1.319282 1.359562 5.732035 9.979261 0.000000 11 C 2.202630 1.318567 5.645640 11.346030 2.086793 12 C 2.430018 3.601010 3.344928 10.006775 3.469656 13 C 3.282676 4.356641 2.974079 10.027464 4.252451 14 C 4.607002 5.853976 2.479452 10.053548 5.703581 15 C 5.700246 6.844377 3.167936 10.355493 6.711073 16 C 4.724331 6.413991 1.300721 8.886790 5.983574 17 C 6.065078 8.057215 2.307928 7.753769 7.382655 18 C 5.265421 7.373963 1.381142 6.861436 6.570146 19 C 8.261021 10.415325 6.489955 1.157538 9.133044 20 C 5.649315 7.878235 2.466404 5.387166 6.875806 21 C 6.560161 8.810377 3.730930 4.830874 7.750913 22 C 7.282499 9.536678 4.876416 3.507835 8.368239 23 C 7.200843 9.415400 5.083658 2.596174 8.190298 24 C 6.378905 8.546174 4.250989 3.510431 7.362647 25 C 5.547870 7.735238 2.869654 4.834082 6.661080 26 C 3.987772 4.264527 4.440461 11.389605 4.583006 27 C 4.332551 4.299978 5.227954 11.612544 4.653001 28 C 5.402612 4.840029 6.576725 12.943877 5.477702 29 C 6.097014 5.319732 7.230974 14.001168 6.166693 30 C 5.857432 5.287019 6.687481 13.824800 6.113196 31 C 4.870298 4.779180 5.350020 12.580580 5.370595 32 H 2.098774 2.151100 6.358177 9.699380 1.080449 33 H 3.230766 2.148938 6.126429 12.281258 3.148186 34 H 3.150525 4.899652 2.014177 8.194387 4.260280 35 H 5.106709 6.113586 3.321536 10.946377 6.145231 36 H 6.940856 8.957793 3.350043 7.703750 8.247722 37 H 6.925696 9.130296 4.066802 5.637160 8.143794 38 H 8.114117 10.352584 5.836262 3.484155 9.172039 39 H 6.637181 8.692271 4.894425 3.489060 7.496982 40 H 5.131490 7.207593 2.519773 5.651058 6.214374 41 H 4.121620 4.356203 4.998768 10.840691 4.443341 42 H 7.034691 6.027903 8.306539 15.012992 6.976983 43 H 6.654345 5.975705 7.432198 14.712770 6.891154 44 H 3.260153 3.978148 4.038458 10.910360 4.128315 45 H 2.507674 4.192817 2.725479 9.139277 3.744957 46 H 5.566483 6.846288 2.972428 9.619678 6.560272 47 H 6.612989 7.848074 3.467457 10.531936 7.687565 48 H 6.029069 6.828484 4.172796 11.314942 6.890322 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333013 1.550266 0.000000 14 C 4.757619 2.549381 1.560270 0.000000 15 C 5.823521 3.914539 2.549997 1.534531 0.000000 16 C 5.431624 2.956351 2.519631 1.506444 2.483365 17 C 7.213109 4.762199 4.813486 3.913986 4.678859 18 C 6.667168 4.353047 4.272875 3.670875 4.347053 19 C 10.385735 8.933561 8.947014 8.926926 9.259598 20 C 7.386354 5.330605 5.292685 4.938316 5.478893 21 C 8.372738 6.360357 6.527330 6.144206 6.769018 22 C 9.256089 7.441184 7.598480 7.344075 7.883118 23 C 9.257093 7.635375 7.636903 7.540428 7.922591 24 C 8.374806 6.804585 6.617292 6.602950 6.862126 25 C 7.393728 5.607287 5.359719 5.239832 5.551365 26 C 3.205028 2.505160 1.524030 2.531367 3.009600 27 C 3.569642 3.563510 2.535950 3.625588 3.681190 28 C 4.204088 4.693594 3.806596 4.771750 4.692898 29 C 4.523408 5.049162 4.346903 5.122644 5.146818 30 C 4.235865 4.365413 3.842878 4.415225 4.688497 31 C 3.582369 3.090258 2.554042 3.111853 3.648929 32 H 3.129744 4.454817 5.178724 6.607735 7.554664 33 H 1.081590 2.861300 3.526427 4.816823 5.837178 34 H 4.286236 2.623753 1.931512 2.535155 3.104347 35 H 4.894163 2.767986 2.165905 1.093312 2.160812 36 H 8.138250 5.720010 5.871740 4.950027 5.679512 37 H 8.608162 6.503369 6.806560 6.303180 7.046134 38 H 10.094365 8.299920 8.557992 8.275950 8.865287 39 H 8.629210 7.271638 6.968804 7.084542 7.205208 40 H 6.840884 5.127891 4.648348 4.614630 4.772282 41 H 3.862370 3.811517 2.736678 3.877047 3.824735 42 H 5.346659 6.093769 5.429759 6.175058 6.117193 43 H 4.899817 5.042317 4.687668 5.084943 5.405492 44 H 2.747943 1.091580 2.187543 2.818093 4.240468 45 H 3.314355 1.091654 2.179216 2.761386 4.184372 46 H 5.982350 4.193080 2.765704 2.163124 1.091755 47 H 6.787205 4.713365 3.502533 2.171118 1.092226 48 H 5.787513 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610109 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229633 0.000000 21 C 4.715833 3.026194 2.502235 3.721931 1.400517 22 C 5.972801 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790998 24 C 5.538869 4.937726 3.764526 2.456349 2.420410 25 C 4.154591 3.757234 2.486659 3.723963 1.399860 26 C 3.861347 6.237159 5.763764 10.335513 6.785595 27 C 4.890111 7.258671 6.596395 10.621770 7.433171 28 C 6.140459 8.542984 7.946292 11.971170 8.814870 29 C 6.575291 8.973355 8.565769 12.989023 9.583417 30 C 5.852852 8.173774 7.947289 12.763699 9.096326 31 C 4.503859 6.807990 6.584601 11.500528 7.753979 32 H 6.773941 7.998768 7.095065 8.946462 7.191455 33 H 5.693388 7.603791 7.196358 11.290294 8.066561 34 H 2.520425 4.276865 3.260445 7.141410 3.854666 35 H 2.120299 4.255844 4.327323 9.806131 5.703017 36 H 3.489865 1.079702 2.208476 6.600051 2.934540 37 H 4.817418 2.737755 2.724224 4.589512 2.159782 38 H 6.862666 5.071584 4.650640 2.671213 3.405930 39 H 6.184765 5.878040 4.636286 2.673148 3.405366 40 H 3.773053 4.023584 2.683425 4.600162 2.149239 41 H 4.929686 7.190505 6.351820 9.893566 7.003707 42 H 7.640945 10.040317 9.644300 14.015378 10.657399 43 H 6.484589 8.710026 8.627456 13.633692 9.850306 44 H 3.350860 5.077148 4.945581 9.820775 6.065301 45 H 2.564655 3.917609 3.498771 8.054268 4.423674 46 H 2.756093 4.794461 4.178826 8.560453 5.074215 47 H 2.696592 4.495742 4.397920 9.428015 5.583066 48 H 3.437422 5.712140 5.401729 10.235132 6.524625 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042898 9.093799 9.061967 7.971369 6.754733 27 C 8.751027 9.672308 9.444916 8.241364 7.146398 28 C 10.132828 11.058624 10.814645 9.593377 8.518176 29 C 10.859764 11.884557 11.769897 10.607422 9.452313 30 C 10.304344 11.425951 11.472139 10.405700 9.165782 31 C 8.940059 10.082342 10.183065 9.164760 7.896095 32 H 7.982288 8.432876 8.146362 7.365794 6.854318 33 H 9.077859 10.047947 10.109749 9.213193 8.150530 34 H 5.174316 6.057494 5.889051 4.773845 3.597141 35 H 6.796327 8.068487 8.396101 7.547150 6.170817 36 H 2.925985 4.245393 5.259721 5.275307 4.279308 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149833 8.788598 7.530007 6.536111 42 H 11.939424 12.954802 12.814476 11.632906 10.497716 43 H 11.007527 12.181143 12.313540 11.296717 10.024922 44 H 7.008736 8.169722 8.492744 7.736839 6.502489 45 H 5.356033 6.449685 6.740608 6.029511 4.845880 46 H 6.431632 7.416977 7.286497 6.129559 4.898044 47 H 6.784123 7.936616 8.077150 7.109178 5.797236 48 H 7.829231 8.930203 8.920986 7.809488 6.527294 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554572 5.485357 6.280413 7.059723 7.113828 33 H 3.026843 3.487235 3.855147 3.856261 3.435104 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739972 4.020300 4.968256 5.018362 4.062289 36 H 7.287988 8.332385 9.610017 10.006608 9.160407 37 H 8.325726 9.172176 10.535256 11.145506 10.466517 38 H 10.066381 10.689638 12.075834 12.870035 12.364844 39 H 8.212252 8.300852 9.605826 10.714752 10.652798 40 H 5.947424 6.223837 7.576537 8.563050 8.369563 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735681 3.975053 4.899989 4.950431 4.019812 45 H 3.456556 4.470874 5.687099 6.109394 5.412455 46 H 3.350325 3.701520 4.811674 5.527904 5.299256 47 H 4.010481 4.736434 5.665495 5.999398 5.443900 48 H 2.669617 3.181068 3.946565 4.291777 3.922654 31 32 33 34 35 31 C 0.000000 32 H 6.409427 0.000000 33 H 2.986489 4.162658 0.000000 34 H 4.436317 4.886852 4.869214 0.000000 35 H 2.792341 7.124763 4.744678 3.536188 0.000000 36 H 7.799149 8.818135 8.532604 5.316166 5.198978 37 H 9.084533 8.445264 9.245051 5.701577 6.801178 38 H 11.008133 9.197429 10.888913 7.080190 8.937895 39 H 9.483505 7.405343 9.496162 5.052352 8.091731 40 H 7.155469 6.468775 7.561460 2.809102 5.629080 41 H 3.371488 5.128971 4.060036 3.180576 4.515077 42 H 3.388359 7.822382 4.617659 6.935595 6.025901 43 H 2.133850 7.911415 3.967271 6.558013 4.529554 44 H 2.788522 5.163077 2.713103 3.618793 2.592111 45 H 4.095020 4.590946 3.806565 2.511072 3.091573 46 H 4.293506 7.293237 6.157272 2.655526 3.062373 47 H 4.447097 8.529565 6.765436 3.931326 2.517696 48 H 3.119438 7.773458 5.643866 3.749560 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309650 0.000000 38 H 4.711934 2.466506 0.000000 39 H 6.289453 4.958237 4.298490 0.000000 40 H 4.747404 4.295794 4.958643 2.481677 0.000000 41 H 8.267224 8.877223 10.190180 7.484671 5.566164 42 H 11.068919 12.228640 13.944426 11.701680 9.589290 43 H 9.644338 11.083490 13.086483 11.598467 9.273425 44 H 5.964863 7.004284 8.971444 8.267075 6.075254 45 H 4.824984 5.460622 7.270283 6.604319 4.538371 46 H 5.807144 6.867406 8.445302 6.357545 4.010939 47 H 5.388810 6.974127 8.871850 7.525286 5.128673 48 H 6.710657 8.108235 9.922732 8.075973 5.683228 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947201 4.492615 0.000000 45 H 4.550991 7.164390 6.059833 1.779224 0.000000 46 H 3.530338 6.492393 6.135796 4.755700 4.369867 47 H 4.901910 6.921625 6.028558 4.926379 4.844845 48 H 3.519748 5.195809 4.634677 4.446657 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0921579444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000017 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1359 255. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000110 -0.000004326 -0.000002144 2 9 -0.000001209 -0.000001787 -0.000000550 3 9 0.000001921 0.000004330 0.000001554 4 8 0.000000728 0.000001340 0.000000360 5 7 -0.000002691 0.000001057 0.000001365 6 7 -0.000003025 0.000001900 0.000001980 7 7 -0.000004223 0.000003247 0.000002950 8 7 0.000000793 -0.000001237 -0.000000830 9 7 0.000001257 0.000001538 0.000000439 10 6 -0.000003684 0.000003176 0.000002538 11 6 -0.000003344 0.000001917 0.000001983 12 6 -0.000001968 -0.000000336 0.000000430 13 6 -0.000000075 -0.000000180 0.000000041 14 6 0.000000829 -0.000001481 -0.000001032 15 6 0.000002805 -0.000001147 -0.000001439 16 6 0.000000715 -0.000002178 -0.000001272 17 6 0.000000012 -0.000003876 -0.000001919 18 6 0.000000452 -0.000002239 -0.000001358 19 6 0.000000818 0.000000996 -0.000000138 20 6 0.000000513 -0.000001431 -0.000000867 21 6 -0.000000174 -0.000002217 -0.000000961 22 6 0.000000122 -0.000001531 -0.000000733 23 6 0.000000983 0.000000070 -0.000000167 24 6 0.000001654 0.000000881 0.000000076 25 6 0.000001569 0.000000073 -0.000000416 26 6 0.000000239 0.000000676 0.000000285 27 6 0.000001043 0.000002224 0.000000781 28 6 0.000001281 0.000002793 0.000000957 29 6 0.000000549 0.000001867 0.000000747 30 6 -0.000000229 0.000000318 0.000000195 31 6 -0.000000360 -0.000000257 -0.000000091 32 1 -0.000004044 0.000004141 0.000003316 33 1 -0.000003485 0.000001312 0.000001769 34 1 0.000000679 0.000000816 0.000000216 35 1 0.000000344 -0.000002484 -0.000001287 36 1 -0.000000273 -0.000004855 -0.000002284 37 1 -0.000000889 -0.000003432 -0.000001426 38 1 -0.000000592 -0.000002067 -0.000000865 39 1 0.000002288 0.000002153 0.000000318 40 1 0.000002029 0.000000755 -0.000000267 41 1 0.000001501 0.000002992 0.000001028 42 1 0.000000742 0.000002363 0.000000931 43 1 -0.000000700 -0.000000511 -0.000000021 44 1 -0.000002630 -0.000001266 0.000000207 45 1 -0.000002199 -0.000000885 0.000000304 46 1 0.000003447 -0.000000219 -0.000001156 47 1 0.000003511 -0.000002232 -0.000002201 48 1 0.000003083 -0.000000763 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004855 RMS 0.000001838 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 0.000000062 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= -7.28D-12 DEPred=-3.72D-12 R= 1.96D+00 Trust test= 1.96D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-7.33939763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 -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 0.000035 0.000004 NO Predicted change in Energy=-2.816068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963170 7.935163 6.652506 2 9 0 -2.032120 10.792584 2.892834 3 9 0 2.331529 9.568304 -0.072464 4 8 0 1.107680 8.410881 4.417647 5 7 0 1.139604 11.153856 5.063907 6 7 0 2.169604 10.877905 5.888360 7 7 0 2.735990 12.511851 4.433115 8 7 0 -0.479091 7.355692 6.488461 9 7 0 3.707057 4.240179 12.055737 10 6 0 3.099843 11.716716 5.474162 11 6 0 1.497556 12.123469 4.200610 12 6 0 -0.086615 10.387382 5.130828 13 6 0 -0.046798 9.169959 4.171860 14 6 0 -1.327763 8.298847 4.358225 15 6 0 -1.293964 7.069436 3.440514 16 6 0 -1.458097 7.853050 5.791283 17 6 0 -2.195134 7.250794 8.028176 18 6 0 -0.874520 7.014102 7.766939 19 6 0 2.935994 4.712656 11.333157 20 6 0 0.108774 6.431315 8.698233 21 6 0 -0.140784 6.387424 10.075637 22 6 0 0.780810 5.822365 10.942782 23 6 0 1.975721 5.298455 10.436278 24 6 0 2.241158 5.346134 9.063894 25 6 0 1.310407 5.910256 8.204081 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164451 9.370394 1.952910 28 6 0 1.249240 9.868023 0.661423 29 6 0 0.262431 10.663484 0.101316 30 6 0 -0.854614 10.967663 0.872859 31 6 0 -0.938850 10.468372 2.161511 32 1 0 4.072622 11.761351 5.942220 33 1 0 0.829888 12.506550 3.440805 34 1 0 1.008735 8.009112 5.298367 35 1 0 -2.196733 8.914572 4.111029 36 1 0 -2.751932 7.043140 8.929626 37 1 0 -1.053433 6.814243 10.477923 38 1 0 0.587603 5.791359 12.009055 39 1 0 3.170272 4.940202 8.680035 40 1 0 1.505441 5.945612 7.138539 41 1 0 1.961427 8.760572 2.358345 42 1 0 0.373065 11.032144 -0.911275 43 1 0 -1.659540 11.585406 0.492333 44 1 0 -0.930267 11.037347 4.891362 45 1 0 -0.179710 10.045047 6.163226 46 1 0 -0.401043 6.477162 3.649876 47 1 0 -2.177322 6.448397 3.604671 48 1 0 -1.274207 7.375595 2.392152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813194 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668268 4.225626 4.795679 0.000000 5 N 5.451273 3.860558 5.506085 2.818259 0.000000 6 N 5.965654 5.160905 6.105137 3.062170 1.347877 7 N 7.638861 5.297473 5.397064 4.412435 2.188721 8 N 2.556041 5.210821 7.472682 2.814167 4.367560 9 N 9.345573 12.642426 13.318193 9.082507 10.162501 10 C 7.242151 5.818446 5.997586 4.001684 2.080302 11 C 6.591796 3.992511 5.048122 3.739307 1.346685 12 C 4.074734 2.992957 5.795909 2.416925 1.447609 13 C 4.022879 2.865367 4.881537 1.403364 2.477730 14 C 2.840871 2.976947 5.884977 2.438743 3.838876 15 C 3.721911 3.834926 5.632899 2.919273 5.023956 16 C 1.735999 4.167897 7.189360 2.963320 4.262915 17 C 1.717763 6.240400 9.564618 5.028946 5.928007 18 C 2.540231 6.274859 8.846408 4.134956 5.338599 19 C 8.191043 11.527650 12.410918 8.052569 9.166219 20 C 3.985398 7.570122 9.576349 4.820778 6.047588 21 C 4.698849 8.635696 10.918530 6.137254 7.033897 22 C 6.073530 9.870021 11.737651 7.027421 7.944476 23 C 6.757352 10.156367 11.348651 6.831150 7.990443 24 C 6.293083 9.273980 10.065184 5.680233 7.137433 25 C 4.977056 7.951034 9.106327 4.542169 6.114344 26 C 5.237170 2.370959 3.619282 2.352255 2.969693 27 C 6.417426 3.622727 2.345928 2.645528 3.586037 28 C 7.574525 4.074474 1.341556 4.031442 4.587728 29 C 7.795276 3.615827 2.347506 4.941597 5.063319 30 C 6.859037 2.344670 3.606016 4.790956 4.645046 31 C 5.539319 1.354691 4.061545 3.675827 3.635073 32 H 8.040310 6.892397 6.634552 4.726611 3.121391 33 H 6.752769 3.380687 4.819884 4.219704 2.135455 34 H 4.197045 4.772956 5.746886 0.973076 3.156187 35 H 2.829448 2.244554 6.199527 3.356615 4.129590 36 H 2.454710 7.142781 10.642164 6.093052 6.854621 37 H 4.420110 8.620823 11.417245 6.629224 7.276896 38 H 6.774695 10.722904 12.777703 8.047474 8.791823 39 H 7.120378 9.736886 9.936249 5.870932 7.470575 40 H 4.915590 7.350747 8.112021 3.693103 5.618161 41 H 6.585801 4.512557 2.588095 2.256523 3.704493 42 H 8.827941 4.507056 2.584959 5.983987 6.025380 43 H 7.278149 2.555345 4.507364 5.757014 5.377799 44 H 4.105834 2.295234 6.118576 3.357970 2.080315 45 H 3.526848 3.832192 6.739247 2.715680 2.044150 46 H 4.207856 4.675082 5.556791 2.570017 5.122943 47 H 3.480996 4.404515 6.601884 3.911970 5.939083 48 H 4.616961 3.535665 4.887089 3.293605 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447662 6.414606 0.000000 9 N 9.190197 11.290168 7.630519 0.000000 10 C 1.319282 1.359561 5.732024 9.979200 0.000000 11 C 2.202630 1.318566 5.645626 11.345976 2.086793 12 C 2.430019 3.601009 3.344900 10.006719 3.469656 13 C 3.282665 4.356650 2.974068 10.027445 4.252447 14 C 4.606999 5.853982 2.479454 10.053551 5.703581 15 C 5.700235 6.844388 3.167955 10.355529 6.711070 16 C 4.724340 6.414001 1.300721 8.886790 5.983585 17 C 6.065121 8.057243 2.307928 7.753767 7.382698 18 C 5.265427 7.373968 1.381142 6.861435 6.570156 19 C 8.260960 10.415278 6.489955 1.157538 9.132991 20 C 5.649298 7.878223 2.466404 5.387165 6.875796 21 C 6.560153 8.810363 3.730928 4.830873 7.750909 22 C 7.282474 9.536652 4.876415 3.507834 8.368219 23 C 7.200793 9.415363 5.083659 2.596174 8.190257 24 C 6.378842 8.546138 4.250992 3.510431 7.362596 25 C 5.547821 7.735213 2.869658 4.834082 6.661044 26 C 3.987747 4.264529 4.440456 11.389592 4.582987 27 C 4.332515 4.299988 5.227952 11.612539 4.652975 28 C 5.402573 4.840032 6.576725 12.943874 5.477668 29 C 6.096979 5.319721 7.230972 14.001160 6.166658 30 C 5.857406 5.287000 6.687477 13.824784 6.113166 31 C 4.870277 4.779167 5.350014 12.580562 5.370572 32 H 2.098774 2.151100 6.358168 9.699318 1.080449 33 H 3.230766 2.148938 6.126416 12.281207 3.148186 34 H 3.150506 4.899666 2.014176 8.194379 4.260277 35 H 5.106709 6.113584 3.321534 10.946373 6.145230 36 H 6.940911 8.957829 3.350043 7.703746 8.247776 37 H 6.925707 9.130288 4.066798 5.637160 8.143805 38 H 8.114098 10.352557 5.836260 3.484154 9.172023 39 H 6.637101 8.692226 4.894429 3.489060 7.496914 40 H 5.131430 7.207569 2.519780 5.651058 6.214330 41 H 4.121583 4.356226 4.998767 10.840692 4.443320 42 H 7.034655 6.027889 8.306538 15.012984 6.976945 43 H 6.654322 5.975679 7.432193 14.712751 6.891123 44 H 3.260158 3.978139 4.038424 10.910295 4.128315 45 H 2.507685 4.192817 2.725443 9.139208 3.744964 46 H 5.566469 6.846306 2.972452 9.619724 6.560270 47 H 6.612983 7.848084 3.467480 10.531983 7.687564 48 H 6.029053 6.828494 4.172811 11.314977 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333028 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823536 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956350 2.519632 1.506445 2.483365 17 C 7.213126 4.762213 4.813493 3.913986 4.678850 18 C 6.667164 4.353033 4.272871 3.670875 4.347062 19 C 10.385686 8.933508 8.946997 8.926929 9.259631 20 C 7.386335 5.330574 5.292676 4.938318 5.478912 21 C 8.372713 6.360326 6.527320 6.144205 6.769034 22 C 9.256054 7.441144 7.598467 7.344075 7.883140 23 C 9.257052 7.635327 7.636888 7.540431 7.922621 24 C 8.374768 6.804537 6.617278 6.602956 6.862161 25 C 7.393701 5.607246 5.359707 5.239839 5.551397 26 C 3.205041 2.505160 1.524031 2.531368 3.009603 27 C 3.569669 3.563509 2.535949 3.625588 3.681192 28 C 4.204110 4.693593 3.806597 4.771751 4.692901 29 C 4.523417 5.049163 4.346903 5.122646 5.146822 30 C 4.235861 4.365415 3.842879 4.415227 4.688503 31 C 3.582365 3.090259 2.554044 3.111856 3.648934 32 H 3.129744 4.454817 5.178716 6.607733 7.554656 33 H 1.081590 2.861298 3.526452 4.816834 5.837204 34 H 4.286252 2.623744 1.931510 2.535160 3.104356 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138273 5.720030 5.871750 4.950027 5.679499 37 H 8.608141 6.503345 6.806551 6.303175 7.046141 38 H 10.094327 8.299880 8.557979 8.275948 8.865307 39 H 8.629169 7.271586 6.968789 7.084550 7.205249 40 H 6.840863 5.127852 4.648337 4.614640 4.772319 41 H 3.862407 3.811515 2.736677 3.877046 3.824735 42 H 5.346666 6.093770 5.429759 6.175060 6.117198 43 H 4.899804 5.042319 4.687669 5.084945 5.405497 44 H 2.747931 1.091580 2.187542 2.818088 4.240466 45 H 3.314351 1.091654 2.179216 2.761389 4.184373 46 H 5.982372 4.193078 2.765703 2.163124 1.091755 47 H 6.787216 4.713365 3.502532 2.171119 1.092226 48 H 5.787529 4.240470 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420411 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763762 10.335501 6.785590 27 C 4.890112 7.258676 6.596396 10.621766 7.433170 28 C 6.140460 8.542989 7.946293 11.971167 8.814870 29 C 6.575293 8.973360 8.565770 12.989016 9.583415 30 C 5.852854 8.173780 7.947288 12.763685 9.096321 31 C 4.503862 6.807997 6.584598 11.500511 7.753971 32 H 6.773954 7.998819 7.095082 8.946409 7.191452 33 H 5.693390 7.603796 7.196348 11.290248 8.066538 34 H 2.520433 4.276877 3.260450 7.141402 3.854667 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817413 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671213 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023582 2.683426 4.600161 2.149240 41 H 4.929686 7.190509 6.351822 9.893567 7.003709 42 H 7.640947 10.040321 9.644300 14.015372 10.657397 43 H 6.484592 8.710032 8.627454 13.633674 9.850298 44 H 3.350852 5.077153 4.945558 9.820713 6.065262 45 H 2.564657 3.917630 3.498754 8.054203 4.423634 46 H 2.756094 4.794453 4.178838 8.560496 5.074241 47 H 2.696591 4.495727 4.397930 9.428059 5.583091 48 H 3.437421 5.712132 5.401737 10.235165 6.524643 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093789 9.061957 7.971361 6.754728 27 C 8.751025 9.672306 9.444913 8.241363 7.146397 28 C 10.132826 11.058622 10.814644 9.593378 8.518177 29 C 10.859758 11.884550 11.769891 10.607420 9.452313 30 C 10.304333 11.425938 11.472128 10.405693 9.165778 31 C 8.940047 10.082328 10.183051 9.164751 7.896089 32 H 7.982294 8.432865 8.146323 7.365740 6.854280 33 H 9.077825 10.047906 10.109709 9.213163 8.150509 34 H 5.174318 6.057494 5.889045 4.773836 3.597134 35 H 6.796319 8.068480 8.396098 7.547152 6.170820 36 H 2.925987 4.245393 5.259718 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343124 9.149835 8.788599 7.530009 6.536112 42 H 11.939418 12.954796 12.814471 11.632905 10.497717 43 H 11.007513 12.181126 12.313526 11.296708 10.024917 44 H 7.008693 8.169670 8.492688 7.736787 6.502445 45 H 5.355994 6.449635 6.740548 6.029449 4.845826 46 H 6.431655 7.417008 7.286537 6.129603 4.898084 47 H 6.784144 7.936645 8.077190 7.109224 5.797277 48 H 7.829245 8.930224 8.921015 7.809523 6.527324 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554547 5.485319 6.280365 7.059676 7.113790 33 H 3.026881 3.487297 3.855210 3.856305 3.435122 34 H 3.200808 3.615166 5.001464 5.883196 5.640055 35 H 2.739972 4.020300 4.968257 5.018363 4.062292 36 H 7.287996 8.332391 9.610022 10.006614 9.160415 37 H 8.325717 9.172174 10.535253 11.145498 10.466503 38 H 10.066370 10.689635 12.075831 12.870026 12.364828 39 H 8.212245 8.300851 9.605827 10.714752 10.652793 40 H 5.947422 6.223837 7.576541 8.563053 8.369564 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899995 4.950438 4.019819 45 H 3.456556 4.470872 5.687097 6.109395 5.412458 46 H 3.350327 3.701521 4.811676 5.527908 5.299260 47 H 4.010483 4.736436 5.665498 5.999403 5.443906 48 H 2.669621 3.181071 3.946569 4.291782 3.922660 31 32 33 34 35 31 C 0.000000 32 H 6.409399 0.000000 33 H 2.986502 4.162658 0.000000 34 H 4.436318 4.886845 4.869238 0.000000 35 H 2.792344 7.124761 4.744675 3.536192 0.000000 36 H 7.799158 8.818200 8.532611 5.316179 5.198979 37 H 9.084519 8.445290 9.245015 5.701583 6.801166 38 H 11.008116 9.197426 10.888866 7.080191 8.937886 39 H 9.483496 7.405265 9.496134 5.052338 8.091735 40 H 7.155468 6.468726 7.561449 2.809088 5.629088 41 H 3.371487 5.128936 4.060105 3.180574 4.515076 42 H 3.388359 7.822331 4.617701 6.935594 6.025903 43 H 2.133850 7.911378 3.967271 6.558013 4.529557 44 H 2.788528 5.163079 2.713083 3.618783 2.592109 45 H 4.095024 4.590955 3.806556 2.511059 3.091580 46 H 4.293510 7.293228 6.157307 2.655535 3.062373 47 H 4.447102 8.529561 6.765455 3.931335 2.517696 48 H 3.119444 7.773443 5.643898 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877226 10.190183 7.484671 5.566164 42 H 11.068925 12.228631 13.944417 11.701681 9.589295 43 H 9.644346 11.083473 13.086463 11.598460 9.273426 44 H 5.964875 7.004245 8.971392 8.267021 6.075215 45 H 4.825012 5.460594 7.270236 6.604252 4.538318 46 H 5.807131 6.867420 8.445331 6.357597 4.010984 47 H 5.388789 6.974136 8.871876 7.525339 5.128719 48 H 6.710646 8.108240 9.922750 8.076014 5.683264 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467860 5.947209 4.492623 0.000000 45 H 4.550985 7.164391 6.059838 1.779223 0.000000 46 H 3.530337 6.492396 6.135801 4.755697 4.369865 47 H 4.901910 6.921631 6.028565 4.926376 4.844847 48 H 3.519749 5.195814 4.634684 4.446658 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924811908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000057 -0.000015 0.000011 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2367 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2415 613. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000068 -0.000004184 -0.000002062 2 9 -0.000001085 -0.000001885 -0.000000432 3 9 0.000001960 0.000004336 0.000001518 4 8 0.000000789 0.000001223 0.000000461 5 7 -0.000003104 0.000001300 0.000001467 6 7 -0.000002787 0.000001867 0.000001775 7 7 -0.000003928 0.000002927 0.000002670 8 7 0.000000649 -0.000001390 -0.000000867 9 7 0.000001142 0.000001512 0.000000312 10 6 -0.000003835 0.000003429 0.000003015 11 6 -0.000003417 0.000001769 0.000001973 12 6 -0.000002014 -0.000000480 0.000000385 13 6 0.000000046 0.000000209 -0.000000097 14 6 0.000000946 -0.000001651 -0.000001061 15 6 0.000002956 -0.000001143 -0.000001478 16 6 0.000000587 -0.000002281 -0.000001250 17 6 0.000000077 -0.000003937 -0.000001900 18 6 0.000000473 -0.000002220 -0.000001191 19 6 0.000001202 0.000000894 0.000000265 20 6 0.000000645 -0.000001449 -0.000000934 21 6 -0.000000112 -0.000002248 -0.000001184 22 6 0.000000045 -0.000001483 -0.000000773 23 6 0.000000827 0.000000106 -0.000000290 24 6 0.000001593 0.000000924 -0.000000021 25 6 0.000001287 0.000000228 -0.000000306 26 6 0.000000125 0.000000608 0.000000290 27 6 0.000001077 0.000002246 0.000000706 28 6 0.000001080 0.000002832 0.000001042 29 6 0.000000661 0.000001847 0.000000751 30 6 -0.000000172 0.000000254 0.000000171 31 6 -0.000000446 -0.000000289 0.000000054 32 1 -0.000004047 0.000004184 0.000003316 33 1 -0.000003505 0.000001325 0.000001728 34 1 0.000000683 0.000000846 0.000000269 35 1 0.000000284 -0.000002367 -0.000001351 36 1 -0.000000292 -0.000004851 -0.000002328 37 1 -0.000000910 -0.000003435 -0.000001405 38 1 -0.000000565 -0.000002085 -0.000000862 39 1 0.000002304 0.000002120 0.000000333 40 1 0.000002033 0.000000741 -0.000000270 41 1 0.000001498 0.000003047 0.000000999 42 1 0.000000724 0.000002357 0.000000947 43 1 -0.000000712 -0.000000520 -0.000000043 44 1 -0.000002606 -0.000001196 0.000000139 45 1 -0.000002096 -0.000000858 0.000000221 46 1 0.000003354 -0.000000171 -0.000001185 47 1 0.000003414 -0.000002281 -0.000002181 48 1 0.000003105 -0.000000727 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004851 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000065 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -2.73D-12 DEPred=-2.82D-11 R= 9.69D-02 Trust test= 9.69D-02 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.10219566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 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2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.304058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963155 7.935204 6.652522 2 9 0 -2.032127 10.792568 2.892825 3 9 0 2.331535 9.568305 -0.072462 4 8 0 1.107687 8.410900 4.417659 5 7 0 1.139591 11.153875 5.063904 6 7 0 2.169579 10.877944 5.888379 7 7 0 2.735987 12.511855 4.433104 8 7 0 -0.479088 7.355688 6.488463 9 7 0 3.707046 4.240129 12.055722 10 6 0 3.099822 11.716747 5.474178 11 6 0 1.497557 12.123467 4.200589 12 6 0 -0.086625 10.387397 5.130821 13 6 0 -0.046796 9.169967 4.171862 14 6 0 -1.327757 8.298847 4.358228 15 6 0 -1.293946 7.069433 3.440524 16 6 0 -1.458090 7.853058 5.791288 17 6 0 -2.195122 7.250828 8.028190 18 6 0 -0.874514 7.014113 7.766945 19 6 0 2.935986 4.712617 11.333146 20 6 0 0.108777 6.431313 8.698235 21 6 0 -0.140777 6.387422 10.075640 22 6 0 0.780814 5.822351 10.942781 23 6 0 1.975717 5.298429 10.436272 24 6 0 2.241149 5.346106 9.063887 25 6 0 1.310401 5.910241 8.204078 26 6 0 0.049445 9.668487 2.734891 27 6 0 1.164456 9.370397 1.952912 28 6 0 1.249243 9.868020 0.661423 29 6 0 0.262428 10.663470 0.101310 30 6 0 -0.854620 10.967646 0.872849 31 6 0 -0.938854 10.468361 2.161504 32 1 0 4.072594 11.761396 5.942251 33 1 0 0.829901 12.506530 3.440764 34 1 0 1.008738 8.009128 5.298377 35 1 0 -2.196729 8.914566 4.111026 36 1 0 -2.751919 7.043189 8.929645 37 1 0 -1.053420 6.814251 10.477930 38 1 0 0.587611 5.791347 12.009054 39 1 0 3.170256 4.940164 8.680023 40 1 0 1.505431 5.945595 7.138535 41 1 0 1.961435 8.760584 2.358351 42 1 0 0.373061 11.032126 -0.911283 43 1 0 -1.659550 11.585380 0.492319 44 1 0 -0.930279 11.037357 4.891345 45 1 0 -0.179725 10.045069 6.163221 46 1 0 -0.401024 6.477164 3.649892 47 1 0 -2.177302 6.448390 3.604680 48 1 0 -1.274187 7.375587 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813176 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668261 4.225624 4.795682 0.000000 5 N 5.451246 3.860560 5.506089 2.818256 0.000000 6 N 5.965618 5.160908 6.105162 3.062179 1.347877 7 N 7.638833 5.297483 5.397054 4.412418 2.188721 8 N 2.556041 5.210824 7.472684 2.814171 4.367576 9 N 9.345574 12.642439 13.318196 9.082512 10.162541 10 C 7.242117 5.818453 5.997606 4.001682 2.080302 11 C 6.591774 3.992519 5.048102 3.739288 1.346685 12 C 4.074709 2.992953 5.795909 2.416924 1.447609 13 C 4.022868 2.865364 4.881538 1.403364 2.477729 14 C 2.840871 2.976943 5.884977 2.438744 3.838876 15 C 3.721928 3.834922 5.632898 2.919275 5.023956 16 C 1.735999 4.167893 7.189360 2.963319 4.262913 17 C 1.717763 6.240390 9.564616 5.028942 5.927991 18 C 2.540231 6.274858 8.846409 4.134955 5.338603 19 C 8.191043 11.527662 12.410921 8.052574 9.166256 20 C 3.985398 7.570126 9.576351 4.820780 6.047606 21 C 4.698849 8.635702 10.918530 6.137253 7.033912 22 C 6.073530 9.870030 11.737652 7.027421 7.944499 23 C 6.757352 10.156376 11.348653 6.831154 7.990476 24 C 6.293083 9.273987 10.065187 5.680240 7.137470 25 C 4.977056 7.951039 9.106330 4.542176 6.114374 26 C 5.237161 2.370959 3.619282 2.352256 2.969696 27 C 6.417421 3.622727 2.345928 2.645531 3.586040 28 C 7.574519 4.074474 1.341556 4.031445 4.587733 29 C 7.795268 3.615827 2.347506 4.941599 5.063324 30 C 6.859026 2.344670 3.606016 4.790957 4.645051 31 C 5.539307 1.354691 4.061545 3.675828 3.635077 32 H 8.040273 6.892405 6.634584 4.726613 3.121391 33 H 6.752754 3.380696 4.819837 4.219677 2.135455 34 H 4.197036 4.772953 5.746889 0.973076 3.156190 35 H 2.829445 2.244549 6.199526 3.356616 4.129590 36 H 2.454710 7.142769 10.642163 6.093046 6.854600 37 H 4.420110 8.620830 11.417246 6.629220 7.276903 38 H 6.774695 10.722914 12.777703 8.047473 8.791843 39 H 7.120377 9.736894 9.936254 5.870942 7.470618 40 H 4.915589 7.350750 8.112025 3.693115 5.618195 41 H 6.585799 4.512556 2.588095 2.256527 3.704496 42 H 8.827934 4.507057 2.584959 5.983989 6.025384 43 H 7.278137 2.555346 4.507364 5.757015 5.377804 44 H 4.105811 2.295229 6.118572 3.357970 2.080316 45 H 3.526816 3.832185 6.739248 2.715681 2.044149 46 H 4.207872 4.675079 5.556793 2.570021 5.122944 47 H 3.481023 4.404509 6.601882 3.911973 5.939083 48 H 4.616976 3.535661 4.887086 3.293606 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447676 6.414614 0.000000 9 N 9.190241 11.290205 7.630518 0.000000 10 C 1.319282 1.359561 5.732034 9.979242 0.000000 11 C 2.202630 1.318566 5.645637 11.346012 2.086793 12 C 2.430018 3.601009 3.344919 10.006754 3.469656 13 C 3.282671 4.356644 2.974076 10.027457 4.252449 14 C 4.607001 5.853978 2.479453 10.053549 5.703581 15 C 5.700242 6.844380 3.167943 10.355507 6.711071 16 C 4.724336 6.413996 1.300721 8.886790 5.983579 17 C 6.065095 8.057226 2.307928 7.753768 7.382672 18 C 5.265426 7.373967 1.381142 6.861435 6.570152 19 C 8.261001 10.415311 6.489955 1.157538 9.133027 20 C 5.649312 7.878234 2.466404 5.387166 6.875806 21 C 6.560159 8.810372 3.730929 4.830874 7.750912 22 C 7.282490 9.536669 4.876415 3.507835 8.368233 23 C 7.200827 9.415389 5.083658 2.596174 8.190287 24 C 6.378887 8.546167 4.250990 3.510431 7.362635 25 C 5.547858 7.735235 2.869656 4.834082 6.661074 26 C 3.987761 4.264526 4.440460 11.389601 4.582997 27 C 4.332536 4.299980 5.227955 11.612545 4.652990 28 C 5.402595 4.840027 6.576727 12.943880 5.477687 29 C 6.096998 5.319724 7.230974 14.001167 6.166677 30 C 5.857419 5.287009 6.687479 13.824794 6.113182 31 C 4.870288 4.779173 5.350018 12.580573 5.370585 32 H 2.098774 2.151100 6.358177 9.699361 1.080449 33 H 3.230766 2.148938 6.126426 12.281241 3.148186 34 H 3.150517 4.899657 2.014178 8.194385 4.260279 35 H 5.106709 6.113584 3.321535 10.946375 6.145230 36 H 6.940878 8.957807 3.350043 7.703748 8.247743 37 H 6.925699 9.130291 4.066800 5.637160 8.143797 38 H 8.114109 10.352573 5.836261 3.484155 9.172032 39 H 6.637158 8.692262 4.894426 3.489060 7.496965 40 H 5.131476 7.207593 2.519776 5.651058 6.214367 41 H 4.121606 4.356211 4.998771 10.840696 4.443333 42 H 7.034675 6.027893 8.306539 15.012992 6.976966 43 H 6.654334 5.975692 7.432195 14.712762 6.891139 44 H 3.260155 3.978145 4.038446 10.910335 4.128315 45 H 2.507678 4.192817 2.725467 9.139250 3.744959 46 H 5.566479 6.846295 2.972437 9.619696 6.560272 47 H 6.612987 7.848076 3.467466 10.531956 7.687565 48 H 6.029061 6.828485 4.172801 11.314955 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333019 1.550266 0.000000 14 C 4.757622 2.549382 1.560270 0.000000 15 C 5.823526 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956351 2.519632 1.506445 2.483365 17 C 7.213115 4.762203 4.813488 3.913986 4.678857 18 C 6.667168 4.353042 4.272874 3.670875 4.347057 19 C 10.385719 8.933541 8.947008 8.926927 9.259611 20 C 7.386349 5.330594 5.292682 4.938317 5.478901 21 C 8.372728 6.360344 6.527326 6.144205 6.769025 22 C 9.256076 7.441168 7.598474 7.344075 7.883127 23 C 9.257080 7.635357 7.636898 7.540429 7.922603 24 C 8.374797 6.804569 6.617289 6.602953 6.862139 25 C 7.393723 5.607274 5.359717 5.239835 5.551378 26 C 3.205032 2.505159 1.524030 2.531367 3.009601 27 C 3.569650 3.563509 2.535950 3.625588 3.681191 28 C 4.204093 4.693593 3.806597 4.771750 4.692899 29 C 4.523408 5.049161 4.346903 5.122644 5.146820 30 C 4.235860 4.365412 3.842878 4.415225 4.688499 31 C 3.582365 3.090257 2.554042 3.111853 3.648931 32 H 3.129744 4.454817 5.178721 6.607734 7.554661 33 H 1.081590 2.861300 3.526436 4.816827 5.837187 34 H 4.286242 2.623750 1.931511 2.535157 3.104351 35 H 4.894162 2.767987 2.165905 1.093312 2.160812 36 H 8.138258 5.720016 5.871744 4.950027 5.679509 37 H 8.608152 6.503357 6.806555 6.303177 7.046138 38 H 10.094349 8.299902 8.557986 8.275948 8.865295 39 H 8.629201 7.271621 6.968801 7.084546 7.205223 40 H 6.840884 5.127881 4.648347 4.614635 4.772296 41 H 3.862384 3.811517 2.736678 3.877047 3.824735 42 H 5.346658 6.093768 5.429759 6.175058 6.117195 43 H 4.899809 5.042316 4.687668 5.084943 5.405494 44 H 2.747939 1.091580 2.187543 2.818091 4.240467 45 H 3.314354 1.091654 2.179216 2.761388 4.184373 46 H 5.982359 4.193080 2.765704 2.163124 1.091755 47 H 6.787208 4.713365 3.502533 2.171118 1.092226 48 H 5.787517 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154592 3.757233 2.486659 3.723963 1.399860 26 C 3.861347 6.237160 5.763763 10.335509 6.785594 27 C 4.890112 7.258674 6.596397 10.621772 7.433173 28 C 6.140459 8.542986 7.946293 11.971172 8.814872 29 C 6.575291 8.973356 8.565770 12.989023 9.583417 30 C 5.852852 8.173774 7.947288 12.763694 9.096324 31 C 4.503859 6.807990 6.584599 11.500521 7.753975 32 H 6.773947 7.998789 7.095074 8.946447 7.191458 33 H 5.693388 7.603792 7.196355 11.290278 8.066554 34 H 2.520429 4.276870 3.260448 7.141408 3.854668 35 H 2.120299 4.255843 4.327322 9.806129 5.703016 36 H 3.489866 1.079702 2.208476 6.600049 2.934539 37 H 4.817416 2.737756 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671213 3.405930 39 H 6.184767 5.878039 4.636286 2.673148 3.405366 40 H 3.773056 4.023582 2.683425 4.600161 2.149239 41 H 4.929687 7.190508 6.351823 9.893570 7.003712 42 H 7.640946 10.040317 9.644300 14.015378 10.657400 43 H 6.484589 8.710025 8.627454 13.633685 9.850302 44 H 3.350857 5.077148 4.945572 9.820751 6.065285 45 H 2.564656 3.917616 3.498765 8.054242 4.423659 46 H 2.756093 4.794459 4.178831 8.560470 5.074225 47 H 2.696593 4.495739 4.397926 9.428033 5.583077 48 H 3.437422 5.712138 5.401732 10.235145 6.524632 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042895 9.093795 9.061964 7.971369 6.754733 27 C 8.751027 9.672309 9.444918 8.241368 7.146402 28 C 10.132828 11.058625 10.814648 9.593382 8.518181 29 C 10.859761 11.884555 11.769897 10.607425 9.452316 30 C 10.304338 11.425945 11.472135 10.405700 9.165783 31 C 8.940052 10.082335 10.183060 9.164758 7.896094 32 H 7.982292 8.432874 8.146352 7.365781 6.854311 33 H 9.077845 10.047931 10.109736 9.213187 8.150526 34 H 5.174317 6.057494 5.889050 4.773844 3.597141 35 H 6.796323 8.068483 8.396100 7.547151 6.170819 36 H 2.925986 4.245393 5.259720 5.275304 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343125 9.149837 8.788602 7.530014 6.536117 42 H 11.939421 12.954800 12.814476 11.632910 10.497720 43 H 11.007519 12.181134 12.313535 11.296715 10.024921 44 H 7.008717 8.169700 8.492722 7.736821 6.502474 45 H 5.356016 6.449664 6.740585 6.029489 4.845861 46 H 6.431641 7.416990 7.286512 6.129576 4.898059 47 H 6.784134 7.936630 8.077167 7.109196 5.797252 48 H 7.829236 8.930211 8.920997 7.809501 6.527306 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554561 5.485341 6.280393 7.059702 7.113811 33 H 3.026856 3.487257 3.855168 3.856274 3.435107 34 H 3.200808 3.615168 5.001467 5.883198 5.640056 35 H 2.739971 4.020299 4.968255 5.018361 4.062288 36 H 7.287990 8.332388 9.610019 10.006609 9.160407 37 H 8.325720 9.172175 10.535254 11.145501 10.466508 38 H 10.066376 10.689637 12.075834 12.870031 12.364835 39 H 8.212253 8.300857 9.605832 10.714757 10.652800 40 H 5.947427 6.223843 7.576545 8.563056 8.369567 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975055 4.899991 4.950432 4.019813 45 H 3.456556 4.470873 5.687098 6.109393 5.412455 46 H 3.350327 3.701522 4.811677 5.527908 5.299259 47 H 4.010481 4.736434 5.665495 5.999399 5.443901 48 H 2.669617 3.181067 3.946565 4.291778 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409414 0.000000 33 H 2.986491 4.162658 0.000000 34 H 4.436317 4.886850 4.869224 0.000000 35 H 2.792340 7.124762 4.744675 3.536190 0.000000 36 H 7.799150 8.818161 8.532605 5.316172 5.198978 37 H 9.084524 8.445273 9.245034 5.701579 6.801172 38 H 11.008124 9.197428 10.888893 7.080190 8.937891 39 H 9.483504 7.405324 9.496158 5.052350 8.091733 40 H 7.155472 6.468767 7.561463 2.809102 5.629084 41 H 3.371488 5.128957 4.060062 3.180577 4.515076 42 H 3.388359 7.822360 4.617671 6.935595 6.025900 43 H 2.133850 7.911398 3.967267 6.558013 4.529553 44 H 2.788523 5.163078 2.713096 3.618789 2.592110 45 H 4.095020 4.590949 3.806562 2.511066 3.091577 46 H 4.293509 7.293234 6.157286 2.655531 3.062373 47 H 4.447098 8.529564 6.765441 3.931331 2.517695 48 H 3.119440 7.773450 5.643876 3.749562 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309653 0.000000 38 H 4.711934 2.466507 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877225 10.190183 7.484678 5.566171 42 H 11.068920 12.228635 13.944422 11.701687 9.589298 43 H 9.644337 11.083479 13.086472 11.598467 9.273428 44 H 5.964865 7.004265 8.971421 8.267058 6.075244 45 H 4.824994 5.460608 7.270262 6.604296 4.538355 46 H 5.807140 6.867412 8.445314 6.357565 4.010955 47 H 5.388805 6.974133 8.871863 7.525306 5.128690 48 H 6.710654 8.108237 9.922739 8.075988 5.683241 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947203 4.492616 0.000000 45 H 4.550989 7.164389 6.059833 1.779224 0.000000 46 H 3.530340 6.492396 6.135799 4.755699 4.369867 47 H 4.901910 6.921626 6.028559 4.926377 4.844847 48 H 3.519746 5.195810 4.634681 4.446657 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923498304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000035 0.000010 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2230. 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 3.33D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3123 1513. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000063 -0.000004405 -0.000002150 2 9 -0.000001182 -0.000001775 -0.000000604 3 9 0.000001925 0.000004328 0.000001536 4 8 0.000000710 0.000001344 0.000000373 5 7 -0.000002501 0.000001117 0.000001395 6 7 -0.000003223 0.000002014 0.000001791 7 7 -0.000004212 0.000003478 0.000002851 8 7 0.000000849 -0.000001148 -0.000001057 9 7 0.000001196 0.000001596 0.000000384 10 6 -0.000003581 0.000002910 0.000002716 11 6 -0.000003657 0.000001665 0.000002090 12 6 -0.000001849 -0.000000227 0.000000439 13 6 -0.000000154 -0.000000140 0.000000023 14 6 0.000000853 -0.000001474 -0.000000952 15 6 0.000002770 -0.000001142 -0.000001413 16 6 0.000000556 -0.000002141 -0.000001338 17 6 -0.000000130 -0.000003827 -0.000001932 18 6 0.000000343 -0.000002280 -0.000001180 19 6 0.000000960 0.000000882 -0.000000006 20 6 0.000000536 -0.000001432 -0.000000837 21 6 -0.000000182 -0.000002246 -0.000000861 22 6 0.000000079 -0.000001506 -0.000000775 23 6 0.000000956 0.000000096 -0.000000212 24 6 0.000001653 0.000000890 0.000000091 25 6 0.000001662 0.000000045 -0.000000445 26 6 0.000000253 0.000000674 0.000000219 27 6 0.000000976 0.000002205 0.000000868 28 6 0.000001323 0.000002768 0.000000953 29 6 0.000000528 0.000001900 0.000000716 30 6 -0.000000274 0.000000304 0.000000305 31 6 -0.000000343 -0.000000272 -0.000000104 32 1 -0.000003952 0.000004171 0.000003322 33 1 -0.000003427 0.000001343 0.000001786 34 1 0.000000690 0.000000824 0.000000185 35 1 0.000000377 -0.000002509 -0.000001275 36 1 -0.000000253 -0.000004863 -0.000002298 37 1 -0.000000893 -0.000003436 -0.000001438 38 1 -0.000000591 -0.000002075 -0.000000861 39 1 0.000002298 0.000002157 0.000000313 40 1 0.000002028 0.000000765 -0.000000317 41 1 0.000001507 0.000002992 0.000001027 42 1 0.000000750 0.000002366 0.000000919 43 1 -0.000000688 -0.000000511 -0.000000024 44 1 -0.000002611 -0.000001308 0.000000218 45 1 -0.000002201 -0.000000884 0.000000274 46 1 0.000003452 -0.000000222 -0.000001165 47 1 0.000003523 -0.000002238 -0.000002209 48 1 0.000003090 -0.000000776 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000083 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 1.23D-11 DEPred=-1.30D-11 R=-9.42D-01 Trust test=-9.42D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.44122516D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 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0.02456 D103 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000052 0.000004 NO Predicted change in Energy=-5.572643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963188 7.935110 6.652484 2 9 0 -2.032110 10.792603 2.892854 3 9 0 2.331516 9.568306 -0.072472 4 8 0 1.107674 8.410856 4.417633 5 7 0 1.139622 11.153832 5.063911 6 7 0 2.169638 10.877855 5.888335 7 7 0 2.736000 12.511838 4.433123 8 7 0 -0.479094 7.355693 6.488458 9 7 0 3.707070 4.240251 12.055762 10 6 0 3.099871 11.716673 5.474141 11 6 0 1.497560 12.123467 4.200633 12 6 0 -0.086599 10.387363 5.130836 13 6 0 -0.046797 9.169947 4.171858 14 6 0 -1.327770 8.298845 4.358220 15 6 0 -1.293984 7.069442 3.440499 16 6 0 -1.458104 7.853037 5.791274 17 6 0 -2.195150 7.250746 8.028156 18 6 0 -0.874528 7.014086 7.766930 19 6 0 2.936003 4.712712 11.333175 20 6 0 0.108770 6.431316 8.698230 21 6 0 -0.140796 6.387423 10.075633 22 6 0 0.780802 5.822381 10.942785 23 6 0 1.975726 5.298491 10.436289 24 6 0 2.241170 5.346172 9.063906 25 6 0 1.310414 5.910277 8.204087 26 6 0 0.049443 9.668488 2.734895 27 6 0 1.164445 9.370391 1.952905 28 6 0 1.249233 9.868030 0.661422 29 6 0 0.262429 10.663504 0.101326 30 6 0 -0.854610 10.967688 0.872875 31 6 0 -0.938845 10.468387 2.161524 32 1 0 4.072660 11.761293 5.942180 33 1 0 0.829877 12.506571 3.440852 34 1 0 1.008734 8.009092 5.298356 35 1 0 -2.196735 8.914579 4.111032 36 1 0 -2.751952 7.043073 8.929599 37 1 0 -1.053455 6.814228 10.477913 38 1 0 0.587590 5.791374 12.009056 39 1 0 3.170294 4.940256 8.680054 40 1 0 1.505455 5.945634 7.138546 41 1 0 1.961415 8.760558 2.358331 42 1 0 0.373063 11.032172 -0.911263 43 1 0 -1.659531 11.585442 0.492358 44 1 0 -0.930250 11.037334 4.891383 45 1 0 -0.179688 10.045019 6.163233 46 1 0 -0.401068 6.477158 3.649853 47 1 0 -2.177347 6.448409 3.604653 48 1 0 -1.274229 7.375609 2.392139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813210 0.000000 3 F 8.713567 5.416022 0.000000 4 O 4.668277 4.225626 4.795678 0.000000 5 N 5.451310 3.860551 5.506081 2.818264 0.000000 6 N 5.965700 5.160897 6.105108 3.062159 1.347877 7 N 7.638897 5.297459 5.397071 4.412453 2.188721 8 N 2.556041 5.210813 7.472683 2.814164 4.367543 9 N 9.345573 12.642404 13.318197 9.082500 10.162449 10 C 7.242195 5.818434 5.997563 4.001685 2.080302 11 C 6.591827 3.992499 5.048144 3.739329 1.346685 12 C 4.074766 2.992958 5.795909 2.416925 1.447609 13 C 4.022892 2.865367 4.881537 1.403364 2.477730 14 C 2.840870 2.976949 5.884976 2.438743 3.838876 15 C 3.721890 3.834928 5.632898 2.919272 5.023957 16 C 1.735999 4.167898 7.189360 2.963321 4.262920 17 C 1.717763 6.240406 9.564621 5.028954 5.928029 18 C 2.540231 6.274855 8.846411 4.134959 5.338596 19 C 8.191042 11.527630 12.410922 8.052563 9.166171 20 C 3.985398 7.570111 9.576353 4.820778 6.047569 21 C 4.698849 8.635682 10.918534 6.137257 7.033881 22 C 6.073530 9.870004 11.737656 7.027422 7.944450 23 C 6.757352 10.156349 11.348655 6.831146 7.990402 24 C 6.293083 9.273965 10.065187 5.680225 7.137386 25 C 4.977057 7.951023 9.106330 4.542161 6.114306 26 C 5.237179 2.370959 3.619282 2.352254 2.969689 27 C 6.417431 3.622727 2.345928 2.645527 3.586033 28 C 7.574529 4.074474 1.341556 4.031441 4.587724 29 C 7.795282 3.615827 2.347507 4.941596 5.063313 30 C 6.859046 2.344670 3.606016 4.790956 4.645039 31 C 5.539330 1.354691 4.061545 3.675827 3.635067 32 H 8.040358 6.892384 6.634517 4.726607 3.121390 33 H 6.752790 3.380674 4.819935 4.219734 2.135454 34 H 4.197058 4.772956 5.746886 0.973076 3.156182 35 H 2.829451 2.244556 6.199526 3.356615 4.129589 36 H 2.454710 7.142789 10.642168 6.093061 6.854650 37 H 4.420109 8.620809 11.417250 6.629230 7.276893 38 H 6.774695 10.722885 12.777708 8.047477 8.791799 39 H 7.120378 9.736871 9.936252 5.870919 7.470518 40 H 4.915591 7.350739 8.112022 3.693090 5.618119 41 H 6.585805 4.512557 2.588095 2.256521 3.704493 42 H 8.827946 4.507056 2.584959 5.983986 6.025373 43 H 7.278159 2.555345 4.507364 5.757014 5.377791 44 H 4.105863 2.295236 6.118580 3.357970 2.080314 45 H 3.526890 3.832196 6.739245 2.715678 2.044151 46 H 4.207835 4.675084 5.556790 2.570015 5.122944 47 H 3.480962 4.404518 6.601883 3.911969 5.939084 48 H 4.616942 3.535668 4.887088 3.293604 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447646 6.414598 0.000000 9 N 9.190138 11.290118 7.630520 0.000000 10 C 1.319282 1.359562 5.732013 9.979144 0.000000 11 C 2.202630 1.318566 5.645615 11.345928 2.086793 12 C 2.430019 3.601009 3.344878 10.006673 3.469656 13 C 3.282656 4.356657 2.974060 10.027430 4.252444 14 C 4.606996 5.853986 2.479455 10.053554 5.703581 15 C 5.700227 6.844396 3.167971 10.355560 6.711067 16 C 4.724348 6.414009 1.300721 8.886791 5.983594 17 C 6.065157 8.057269 2.307928 7.753766 7.382733 18 C 5.265432 7.373972 1.381142 6.861435 6.570164 19 C 8.260907 10.415234 6.489956 1.157538 9.132941 20 C 5.649283 7.878212 2.466405 5.387165 6.875786 21 C 6.560149 8.810354 3.730928 4.830873 7.750907 22 C 7.282455 9.536631 4.876414 3.507834 8.368203 23 C 7.200749 9.415328 5.083660 2.596174 8.190218 24 C 6.378784 8.546098 4.250994 3.510431 7.362545 25 C 5.547775 7.735184 2.869661 4.834082 6.661006 26 C 3.987729 4.264529 4.440451 11.389581 4.582973 27 C 4.332491 4.299996 5.227950 11.612536 4.652958 28 C 5.402547 4.840034 6.576724 12.943872 5.477646 29 C 6.096956 5.319714 7.230970 14.001153 6.166635 30 C 5.857387 5.286988 6.687472 13.824771 6.113145 31 C 4.870262 4.779157 5.350009 12.580547 5.370556 32 H 2.098775 2.151100 6.358160 9.699258 1.080449 33 H 3.230766 2.148938 6.126406 12.281163 3.148186 34 H 3.150488 4.899674 2.014176 8.194371 4.260271 35 H 5.106709 6.113582 3.321531 10.946369 6.145228 36 H 6.940957 8.957863 3.350043 7.703745 8.247822 37 H 6.925721 9.130291 4.066795 5.637159 8.143821 38 H 8.114086 10.352539 5.836259 3.484153 9.172014 39 H 6.637024 8.692174 4.894432 3.489060 7.496844 40 H 5.131371 7.207537 2.519785 5.651058 6.214281 41 H 4.121557 4.356243 4.998768 10.840694 4.443306 42 H 7.034631 6.027881 8.306536 15.012979 6.976920 43 H 6.654306 5.975662 7.432188 14.712734 6.891102 44 H 3.260161 3.978134 4.038399 10.910243 4.128315 45 H 2.507692 4.192817 2.725415 9.139153 3.744968 46 H 5.566459 6.846318 2.972472 9.619764 6.560268 47 H 6.612978 7.848090 3.467500 10.532025 7.687563 48 H 6.029041 6.828499 4.172824 11.315008 6.890306 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333039 1.550266 0.000000 14 C 4.757631 2.549382 1.560269 0.000000 15 C 5.823546 3.914539 2.549997 1.534531 0.000000 16 C 5.431636 2.956351 2.519633 1.506445 2.483365 17 C 7.213144 4.762228 4.813500 3.913986 4.678843 18 C 6.667162 4.353024 4.272870 3.670876 4.347069 19 C 10.385643 8.933465 8.946983 8.926932 9.259660 20 C 7.386319 5.330551 5.292669 4.938320 5.478929 21 C 8.372696 6.360305 6.527315 6.144205 6.769047 22 C 9.256027 7.441115 7.598458 7.344075 7.883159 23 C 9.257016 7.635288 7.636876 7.540433 7.922648 24 C 8.374731 6.804495 6.617264 6.602961 6.862192 25 C 7.393673 5.607211 5.359696 5.239844 5.551425 26 C 3.205051 2.505160 1.524031 2.531368 3.009604 27 C 3.569688 3.563508 2.535949 3.625588 3.681192 28 C 4.204126 4.693594 3.806596 4.771751 4.692901 29 C 4.523423 5.049164 4.346903 5.122646 5.146823 30 C 4.235858 4.365415 3.842879 4.415228 4.688504 31 C 3.582363 3.090260 2.554044 3.111857 3.648936 32 H 3.129744 4.454818 5.178710 6.607732 7.554650 33 H 1.081590 2.861297 3.526470 4.816842 5.837222 34 H 4.286261 2.623736 1.931509 2.535165 3.104365 35 H 4.894160 2.767990 2.165905 1.093312 2.160812 36 H 8.138297 5.720051 5.871759 4.950027 5.679488 37 H 8.608132 6.503332 6.806548 6.303172 7.046146 38 H 10.094301 8.299852 8.557971 8.275947 8.865323 39 H 8.629124 7.271539 6.968773 7.084557 7.205286 40 H 6.840834 5.127815 4.648324 4.614648 4.772353 41 H 3.862434 3.811515 2.736677 3.877045 3.824734 42 H 5.346672 6.093770 5.429759 6.175060 6.117198 43 H 4.899795 5.042320 4.687670 5.084946 5.405499 44 H 2.747923 1.091580 2.187542 2.818086 4.240464 45 H 3.314349 1.091653 2.179216 2.761392 4.184375 46 H 5.982387 4.193078 2.765702 2.163124 1.091755 47 H 6.787224 4.713366 3.502532 2.171119 1.092226 48 H 5.787540 4.240470 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026195 2.502235 3.721930 1.400517 22 C 5.972799 4.403587 3.774432 2.455333 2.420837 23 C 6.316095 5.196788 4.265290 1.438636 2.790997 24 C 5.538874 4.937724 3.764527 2.456348 2.420411 25 C 4.154597 3.757232 2.486660 3.723962 1.399860 26 C 3.861349 6.237170 5.763762 10.335491 6.785586 27 C 4.890113 7.258681 6.596398 10.621764 7.433171 28 C 6.140461 8.542993 7.946295 11.971166 8.814871 29 C 6.575293 8.973364 8.565770 12.989010 9.583413 30 C 5.852855 8.173785 7.947286 12.763673 9.096316 31 C 4.503862 6.808002 6.584596 11.500497 7.753965 32 H 6.773964 7.998860 7.095094 8.946357 7.191445 33 H 5.693393 7.603804 7.196342 11.290207 8.066520 34 H 2.520439 4.276888 3.260456 7.141396 3.854667 35 H 2.120298 4.255844 4.327320 9.806123 5.703012 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817411 2.737759 2.724222 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671212 3.405930 39 H 6.184772 5.878037 4.636287 2.673148 3.405366 40 H 3.773063 4.023581 2.683426 4.600161 2.149240 41 H 4.929686 7.190513 6.351825 9.893569 7.003712 42 H 7.640948 10.040325 9.644301 14.015367 10.657396 43 H 6.484592 8.710036 8.627451 13.633659 9.850292 44 H 3.350849 5.077161 4.945543 9.820664 6.065233 45 H 2.564661 3.917650 3.498742 8.054150 4.423603 46 H 2.756094 4.794446 4.178849 8.560535 5.074264 47 H 2.696590 4.495713 4.397939 9.428098 5.583113 48 H 3.437421 5.712125 5.401743 10.235194 6.524658 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415858 2.790821 2.408246 1.387015 0.000000 26 C 8.042886 9.093783 9.061949 7.971353 6.754721 27 C 8.751027 9.672306 9.444912 8.241360 7.146395 28 C 10.132827 11.058622 10.814643 9.593377 8.518177 29 C 10.859755 11.884546 11.769886 10.607417 9.452311 30 C 10.304325 11.425929 11.472118 10.405685 9.165773 31 C 8.940038 10.082317 10.183039 9.164741 7.896082 32 H 7.982301 8.432855 8.146285 7.365684 6.854240 33 H 9.077803 10.047876 10.109675 9.213132 8.150486 34 H 5.174322 6.057494 5.889040 4.773826 3.597125 35 H 6.796313 8.068474 8.396095 7.547152 6.170821 36 H 2.925988 4.245393 5.259717 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343130 9.149840 8.788602 7.530009 6.536112 42 H 11.939415 12.954792 12.814467 11.632903 10.497716 43 H 11.007503 12.181113 12.313513 11.296699 10.024911 44 H 7.008664 8.169633 8.492644 7.736742 6.502407 45 H 5.355968 6.449599 6.740500 6.029397 4.845780 46 H 6.431675 7.417035 7.286572 6.129643 4.898119 47 H 6.784161 7.936670 8.077226 7.109266 5.797314 48 H 7.829257 8.930241 8.921041 7.809553 6.527351 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554529 5.485294 6.280334 7.059644 7.113764 33 H 3.026908 3.487342 3.855255 3.856336 3.435136 34 H 3.200807 3.615166 5.001464 5.883196 5.640055 35 H 2.739972 4.020299 4.968257 5.018363 4.062292 36 H 7.288003 8.332397 9.610027 10.006619 9.160421 37 H 8.325714 9.172176 10.535254 11.145494 10.466495 38 H 10.066364 10.689635 12.075831 12.870020 12.364817 39 H 8.212235 8.300847 9.605826 10.714748 10.652785 40 H 5.947415 6.223834 7.576540 8.563053 8.369561 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735687 3.975060 4.899999 4.950442 4.019823 45 H 3.456556 4.470870 5.687096 6.109395 5.412460 46 H 3.350327 3.701521 4.811676 5.527908 5.299261 47 H 4.010484 4.736436 5.665498 5.999404 5.443908 48 H 2.669622 3.181071 3.946569 4.291783 3.922662 31 32 33 34 35 31 C 0.000000 32 H 6.409380 0.000000 33 H 2.986512 4.162658 0.000000 34 H 4.436318 4.886836 4.869254 0.000000 35 H 2.792344 7.124759 4.744673 3.536196 0.000000 36 H 7.799165 8.818254 8.532623 5.316191 5.198980 37 H 9.084511 8.445317 9.244995 5.701591 6.801157 38 H 11.008104 9.197425 10.888833 7.080193 8.937878 39 H 9.483485 7.405185 9.496100 5.052324 8.091737 40 H 7.155462 6.468672 7.561431 2.809072 5.629093 41 H 3.371487 5.128912 4.060154 3.180573 4.515075 42 H 3.388359 7.822296 4.617731 6.935594 6.025903 43 H 2.133850 7.911352 3.967272 6.558013 4.529558 44 H 2.788531 5.163080 2.713069 3.618776 2.592107 45 H 4.095026 4.590961 3.806549 2.511047 3.091585 46 H 4.293511 7.293222 6.157332 2.655546 3.062373 47 H 4.447104 8.529558 6.765468 3.931345 2.517696 48 H 3.119446 7.773431 5.643920 3.749575 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309662 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289445 4.958238 4.298490 0.000000 40 H 4.747396 4.295794 4.958644 2.481677 0.000000 41 H 8.267234 8.877232 10.190188 7.484669 5.566160 42 H 11.068930 12.228628 13.944412 11.701680 9.589296 43 H 9.644353 11.083461 13.086448 11.598451 9.273423 44 H 5.964890 7.004222 8.971355 8.266974 6.075180 45 H 4.825039 5.460581 7.270203 6.604194 4.538270 46 H 5.807120 6.867432 8.445355 6.357642 4.011025 47 H 5.388770 6.974141 8.871897 7.525389 5.128763 48 H 6.710635 8.108244 9.922765 8.076051 5.683295 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467862 5.947214 4.492627 0.000000 45 H 4.550982 7.164391 6.059840 1.779223 0.000000 46 H 3.530336 6.492396 6.135802 4.755695 4.369865 47 H 4.901908 6.921631 6.028568 4.926374 4.844850 48 H 3.519748 5.195815 4.634687 4.446659 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367021 0.0722909 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927750442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000077 -0.000023 0.000018 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2986 2519. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 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 0.000000102 -0.000004113 -0.000002042 2 9 -0.000001075 -0.000001907 -0.000000391 3 9 0.000001982 0.000004345 0.000001494 4 8 0.000000778 0.000001157 0.000000513 5 7 -0.000003332 0.000001268 0.000001536 6 7 -0.000002630 0.000001897 0.000001731 7 7 -0.000003732 0.000002723 0.000002587 8 7 0.000000631 -0.000001507 -0.000000825 9 7 0.000001126 0.000001482 0.000000289 10 6 -0.000003926 0.000003608 0.000003175 11 6 -0.000003407 0.000001782 0.000001967 12 6 -0.000002048 -0.000000600 0.000000370 13 6 0.000000113 0.000000390 -0.000000143 14 6 0.000001030 -0.000001693 -0.000001071 15 6 0.000003001 -0.000001142 -0.000001505 16 6 0.000000501 -0.000002314 -0.000001189 17 6 0.000000161 -0.000003935 -0.000001911 18 6 0.000000496 -0.000002238 -0.000001133 19 6 0.000001225 0.000000923 0.000000297 20 6 0.000000707 -0.000001449 -0.000000996 21 6 -0.000000070 -0.000002264 -0.000001294 22 6 0.000000071 -0.000001493 -0.000000806 23 6 0.000000801 0.000000102 -0.000000299 24 6 0.000001528 0.000000950 -0.000000017 25 6 0.000001175 0.000000283 -0.000000253 26 6 0.000000171 0.000000564 0.000000262 27 6 0.000001059 0.000002267 0.000000690 28 6 0.000000983 0.000002829 0.000001135 29 6 0.000000747 0.000001832 0.000000705 30 6 -0.000000170 0.000000248 0.000000133 31 6 -0.000000452 -0.000000340 0.000000171 32 1 -0.000004105 0.000004203 0.000003293 33 1 -0.000003522 0.000001333 0.000001673 34 1 0.000000677 0.000000884 0.000000255 35 1 0.000000250 -0.000002329 -0.000001387 36 1 -0.000000301 -0.000004847 -0.000002328 37 1 -0.000000924 -0.000003430 -0.000001394 38 1 -0.000000556 -0.000002091 -0.000000866 39 1 0.000002309 0.000002108 0.000000337 40 1 0.000002031 0.000000736 -0.000000245 41 1 0.000001481 0.000003088 0.000000976 42 1 0.000000714 0.000002356 0.000000948 43 1 -0.000000743 -0.000000509 -0.000000060 44 1 -0.000002603 -0.000001164 0.000000106 45 1 -0.000002076 -0.000000833 0.000000209 46 1 0.000003327 -0.000000148 -0.000001190 47 1 0.000003382 -0.000002293 -0.000002171 48 1 0.000003114 -0.000000724 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004847 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000662 RMS 0.000000118 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= 2.59D-11 DEPred=-5.57D-11 R=-4.65D-01 Trust test=-4.65D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.23953609D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46306 0.53694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 -0.00000 0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 -0.00000 0.00000 1.93669 A28 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 0.00000 1.88912 A33 1.91554 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 -0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 -0.00000 0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 -0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A49 2.09051 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 -0.00000 0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 0.00000 2.09702 A53 2.08040 -0.00000 -0.00000 0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 -0.00000 0.00000 2.10433 A56 2.09140 -0.00000 -0.00000 0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 -0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 -0.00000 0.00000 -0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 0.00000 0.00000 -0.00000 0.00000 2.10434 A64 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 -0.00000 0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 -0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.03484 D79 -0.01257 -0.00000 0.00000 0.00000 0.00000 -0.01257 D80 3.10886 0.00000 0.00000 0.00000 0.00000 3.10886 D81 -3.13033 0.00000 0.00000 -0.00000 0.00000 -3.13033 D82 0.00431 0.00000 0.00000 -0.00000 0.00000 0.00431 D83 0.00919 0.00000 -0.00000 -0.00000 -0.00000 0.00919 D84 -3.13936 -0.00000 -0.00000 -0.00000 -0.00000 -3.13936 D85 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D86 3.13877 0.00000 0.00000 -0.00000 0.00000 3.13877 D87 -3.11463 -0.00000 -0.00000 -0.00000 -0.00000 -3.11464 D88 0.01715 -0.00000 -0.00000 -0.00000 -0.00000 0.01715 D89 3.14008 0.00000 0.00000 -0.00000 0.00000 3.14008 D90 0.00207 0.00000 0.00000 -0.00000 0.00000 0.00207 D91 0.00822 0.00000 0.00000 -0.00000 0.00000 0.00822 D92 -3.12978 -0.00000 -0.00000 -0.00000 -0.00000 -3.12978 D93 3.13979 -0.00000 -0.00000 0.00000 -0.00000 3.13979 D94 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D95 -0.00540 -0.00000 -0.00000 0.00000 0.00000 -0.00540 D96 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D97 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 -0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 -0.00000 0.00000 -0.00000 3.13846 D100 0.00389 0.00000 -0.00000 0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 -0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 -0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.448161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963171 7.935159 6.652503 2 9 0 -2.032119 10.792585 2.892840 3 9 0 2.331524 9.568305 -0.072468 4 8 0 1.107681 8.410879 4.417647 5 7 0 1.139606 11.153854 5.063908 6 7 0 2.169606 10.877901 5.888360 7 7 0 2.735995 12.511845 4.433114 8 7 0 -0.479091 7.355690 6.488460 9 7 0 3.707058 4.240189 12.055742 10 6 0 3.099846 11.716711 5.474162 11 6 0 1.497560 12.123466 4.200610 12 6 0 -0.086613 10.387381 5.130828 13 6 0 -0.046796 9.169958 4.171860 14 6 0 -1.327763 8.298846 4.358224 15 6 0 -1.293964 7.069437 3.440512 16 6 0 -1.458097 7.853048 5.791281 17 6 0 -2.195136 7.250789 8.028174 18 6 0 -0.874521 7.014100 7.766938 19 6 0 2.935995 4.712664 11.333160 20 6 0 0.108773 6.431314 8.698233 21 6 0 -0.140787 6.387421 10.075636 22 6 0 0.780808 5.822365 10.942782 23 6 0 1.975721 5.298460 10.436280 24 6 0 2.241160 5.346139 9.063896 25 6 0 1.310408 5.910259 8.204082 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164450 9.370394 1.952908 28 6 0 1.249237 9.868024 0.661422 29 6 0 0.262427 10.663486 0.101317 30 6 0 -0.854616 10.967666 0.872862 31 6 0 -0.938850 10.468374 2.161514 32 1 0 4.072625 11.761345 5.942220 33 1 0 0.829892 12.506549 3.440805 34 1 0 1.008736 8.009111 5.298367 35 1 0 -2.196732 8.914573 4.111029 36 1 0 -2.751935 7.043133 8.929622 37 1 0 -1.053438 6.814237 10.477921 38 1 0 0.587600 5.791359 12.009055 39 1 0 3.170275 4.940210 8.680038 40 1 0 1.505444 5.945616 7.138540 41 1 0 1.961425 8.760571 2.358340 42 1 0 0.373060 11.032148 -0.911274 43 1 0 -1.659542 11.585410 0.492338 44 1 0 -0.930265 11.037347 4.891363 45 1 0 -0.179708 10.045045 6.163226 46 1 0 -0.401045 6.477161 3.649873 47 1 0 -2.177324 6.448400 3.604667 48 1 0 -1.274207 7.375598 2.392150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813191 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668269 4.225624 4.795681 0.000000 5 N 5.451276 3.860555 5.506087 2.818259 0.000000 6 N 5.965656 5.160902 6.105139 3.062169 1.347877 7 N 7.638864 5.297472 5.397063 4.412433 2.188721 8 N 2.556041 5.210818 7.472684 2.814168 4.367560 9 N 9.345573 12.642421 13.318197 9.082506 10.162496 10 C 7.242154 5.818444 5.997589 4.001683 2.080302 11 C 6.591799 3.992510 5.048122 3.739306 1.346685 12 C 4.074736 2.992954 5.795909 2.416925 1.447609 13 C 4.022880 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884976 2.438744 3.838876 15 C 3.721910 3.834924 5.632897 2.919274 5.023957 16 C 1.735999 4.167894 7.189360 2.963320 4.262917 17 C 1.717763 6.240397 9.564619 5.028948 5.928010 18 C 2.540231 6.274856 8.846410 4.134957 5.338600 19 C 8.191043 11.527645 12.410922 8.052568 9.166214 20 C 3.985398 7.570118 9.576352 4.820779 6.047588 21 C 4.698849 8.635692 10.918533 6.137255 7.033898 22 C 6.073530 9.870016 11.737654 7.027421 7.944475 23 C 6.757352 10.156362 11.348655 6.831149 7.990440 24 C 6.293083 9.273975 10.065187 5.680232 7.137428 25 C 4.977056 7.951030 9.106331 4.542168 6.114341 26 C 5.237170 2.370959 3.619282 2.352255 2.969693 27 C 6.417425 3.622727 2.345928 2.645530 3.586038 28 C 7.574524 4.074474 1.341556 4.031443 4.587729 29 C 7.795274 3.615827 2.347506 4.941598 5.063320 30 C 6.859035 2.344670 3.606016 4.790957 4.645046 31 C 5.539317 1.354691 4.061545 3.675827 3.635072 32 H 8.040313 6.892395 6.634556 4.726610 3.121391 33 H 6.752773 3.380687 4.819882 4.219703 2.135455 34 H 4.197047 4.772954 5.746888 0.973076 3.156186 35 H 2.829448 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142777 10.642165 6.093053 6.854624 37 H 4.420109 8.620819 11.417249 6.629226 7.276899 38 H 6.774695 10.722899 12.777706 8.047475 8.791822 39 H 7.120378 9.736881 9.936253 5.870930 7.470568 40 H 4.915590 7.350744 8.112024 3.693102 5.618157 41 H 6.585802 4.512556 2.588095 2.256525 3.704496 42 H 8.827939 4.507056 2.584959 5.983988 6.025380 43 H 7.278146 2.555346 4.507364 5.757014 5.377798 44 H 4.105836 2.295231 6.118575 3.357970 2.080315 45 H 3.526851 3.832189 6.739247 2.715680 2.044150 46 H 4.207854 4.675081 5.556791 2.570019 5.122944 47 H 3.480994 4.404512 6.601881 3.911971 5.939083 48 H 4.616960 3.535664 4.887085 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447661 6.414605 0.000000 9 N 9.190189 11.290160 7.630519 0.000000 10 C 1.319282 1.359562 5.732023 9.979191 0.000000 11 C 2.202630 1.318567 5.645626 11.345970 2.086793 12 C 2.430018 3.601009 3.344900 10.006715 3.469656 13 C 3.282664 4.356649 2.974068 10.027444 4.252446 14 C 4.606998 5.853981 2.479454 10.053551 5.703581 15 C 5.700235 6.844387 3.167956 10.355533 6.711069 16 C 4.724341 6.414002 1.300721 8.886790 5.983586 17 C 6.065124 8.057247 2.307928 7.753767 7.382700 18 C 5.265428 7.373969 1.381142 6.861435 6.570157 19 C 8.260954 10.415271 6.489955 1.157538 9.132983 20 C 5.649297 7.878222 2.466404 5.387165 6.875795 21 C 6.560154 8.810363 3.730928 4.830873 7.750909 22 C 7.282472 9.536650 4.876415 3.507834 8.368217 23 C 7.200788 9.415357 5.083659 2.596174 8.190251 24 C 6.378836 8.546130 4.250992 3.510430 7.362588 25 C 5.547816 7.735208 2.869658 4.834082 6.661038 26 C 3.987747 4.264528 4.440456 11.389591 4.582987 27 C 4.332517 4.299988 5.227953 11.612541 4.652977 28 C 5.402575 4.840031 6.576725 12.943876 5.477670 29 C 6.096980 5.319721 7.230972 14.001160 6.166659 30 C 5.857405 5.287000 6.687476 13.824782 6.113166 31 C 4.870276 4.779166 5.350013 12.580560 5.370572 32 H 2.098775 2.151100 6.358168 9.699308 1.080449 33 H 3.230766 2.148938 6.126417 12.281202 3.148186 34 H 3.150503 4.899663 2.014177 8.194378 4.260274 35 H 5.106709 6.113583 3.321533 10.946372 6.145229 36 H 6.940915 8.957833 3.350043 7.703747 8.247780 37 H 6.925710 9.130292 4.066798 5.637159 8.143808 38 H 8.114097 10.352556 5.836260 3.484154 9.172022 39 H 6.637091 8.692216 4.894429 3.489060 7.496903 40 H 5.131423 7.207562 2.519780 5.651058 6.214323 41 H 4.121585 4.356226 4.998770 10.840695 4.443322 42 H 7.034656 6.027889 8.306538 15.012986 6.976946 43 H 6.654321 5.975679 7.432192 14.712748 6.891123 44 H 3.260157 3.978140 4.038425 10.910291 4.128315 45 H 2.507684 4.192817 2.725442 9.139203 3.744963 46 H 5.566470 6.846305 2.972454 9.619729 6.560270 47 H 6.612983 7.848082 3.467483 10.531990 7.687564 48 H 6.029051 6.828491 4.172812 11.314981 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333028 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823535 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956351 2.519632 1.506445 2.483365 17 C 7.213129 4.762215 4.813494 3.913986 4.678850 18 C 6.667165 4.353034 4.272872 3.670876 4.347063 19 C 10.385680 8.933504 8.946996 8.926929 9.259635 20 C 7.386334 5.330574 5.292676 4.938318 5.478914 21 C 8.372713 6.360326 6.527321 6.144205 6.769035 22 C 9.256052 7.441143 7.598467 7.344075 7.883142 23 C 9.257048 7.635324 7.636887 7.540431 7.922625 24 C 8.374763 6.804533 6.617277 6.602957 6.862165 25 C 7.393697 5.607244 5.359707 5.239839 5.551401 26 C 3.205041 2.505160 1.524030 2.531367 3.009602 27 C 3.569668 3.563509 2.535950 3.625588 3.681191 28 C 4.204109 4.693593 3.806596 4.771750 4.692899 29 C 4.523416 5.049162 4.346903 5.122644 5.146821 30 C 4.235860 4.365413 3.842879 4.415226 4.688501 31 C 3.582364 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178716 6.607733 7.554656 33 H 1.081590 2.861299 3.526452 4.816834 5.837203 34 H 4.286249 2.623743 1.931510 2.535161 3.104359 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138277 5.720033 5.871751 4.950027 5.679499 37 H 8.608144 6.503347 6.806552 6.303174 7.046142 38 H 10.094326 8.299879 8.557979 8.275948 8.865309 39 H 8.629161 7.271581 6.968787 7.084551 7.205254 40 H 6.840857 5.127849 4.648335 4.614641 4.772324 41 H 3.862407 3.811517 2.736678 3.877046 3.824734 42 H 5.346665 6.093769 5.429759 6.175059 6.117196 43 H 4.899803 5.042317 4.687669 5.084944 5.405496 44 H 2.747932 1.091580 2.187542 2.818089 4.240466 45 H 3.314351 1.091653 2.179216 2.761390 4.184374 46 H 5.982372 4.193080 2.765704 2.163124 1.091755 47 H 6.787216 4.713366 3.502532 2.171119 1.092226 48 H 5.787527 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721930 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438636 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763763 10.335500 6.785590 27 C 4.890113 7.258677 6.596398 10.621768 7.433172 28 C 6.140460 8.542989 7.946294 11.971169 8.814872 29 C 6.575292 8.973359 8.565770 12.989016 9.583415 30 C 5.852853 8.173779 7.947287 12.763684 9.096320 31 C 4.503860 6.807995 6.584597 11.500509 7.753970 32 H 6.773955 7.998822 7.095082 8.946400 7.191450 33 H 5.693391 7.603799 7.196349 11.290243 8.066538 34 H 2.520434 4.276879 3.260452 7.141402 3.854668 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023582 2.683426 4.600161 2.149240 41 H 4.929687 7.190511 6.351825 9.893570 7.003713 42 H 7.640946 10.040320 9.644300 14.015373 10.657398 43 H 6.484590 8.710030 8.627452 13.633672 9.850297 44 H 3.350854 5.077155 4.945559 9.820709 6.065261 45 H 2.564659 3.917633 3.498755 8.054198 4.423633 46 H 2.756094 4.794453 4.178840 8.560502 5.074244 47 H 2.696592 4.495727 4.397933 9.428065 5.583095 48 H 3.437422 5.712132 5.401738 10.235169 6.524644 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093789 9.061957 7.971361 6.754727 27 C 8.751028 9.672308 9.444915 8.241364 7.146399 28 C 10.132828 11.058624 10.814646 9.593380 8.518179 29 C 10.859758 11.884551 11.769892 10.607421 9.452314 30 C 10.304332 11.425937 11.472126 10.405692 9.165778 31 C 8.940045 10.082326 10.183049 9.164749 7.896087 32 H 7.982295 8.432863 8.146317 7.365731 6.854274 33 H 9.077826 10.047905 10.109706 9.213159 8.150506 34 H 5.174320 6.057494 5.889045 4.773835 3.597133 35 H 6.796319 8.068479 8.396097 7.547151 6.170820 36 H 2.925987 4.245393 5.259719 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343128 9.149839 8.788603 7.530012 6.536115 42 H 11.939419 12.954796 12.814472 11.632906 10.497718 43 H 11.007511 12.181124 12.313524 11.296707 10.024916 44 H 7.008693 8.169669 8.492685 7.736783 6.502442 45 H 5.355995 6.449634 6.740544 6.029444 4.845822 46 H 6.431658 7.417012 7.286541 6.129609 4.898088 47 H 6.784147 7.936650 8.077196 7.109231 5.797283 48 H 7.829246 8.930226 8.921019 7.809526 6.527328 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554547 5.485321 6.280368 7.059678 7.113791 33 H 3.026880 3.487296 3.855209 3.856303 3.435121 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287996 8.332392 9.610023 10.006613 9.160413 37 H 8.325718 9.172176 10.535255 11.145498 10.466502 38 H 10.066370 10.689637 12.075833 12.870026 12.364826 39 H 8.212244 8.300852 9.605829 10.714753 10.652792 40 H 5.947421 6.223838 7.576542 8.563054 8.369564 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350327 3.701521 4.811676 5.527908 5.299260 47 H 4.010482 4.736434 5.665496 5.999400 5.443903 48 H 2.669619 3.181067 3.946565 4.291779 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409399 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436317 4.886842 4.869237 0.000000 35 H 2.792341 7.124760 4.744675 3.536193 0.000000 36 H 7.799156 8.818204 8.532615 5.316181 5.198979 37 H 9.084518 8.445294 9.245017 5.701585 6.801165 38 H 11.008114 9.197425 10.888865 7.080191 8.937885 39 H 9.483494 7.405252 9.496127 5.052336 8.091735 40 H 7.155466 6.468718 7.561445 2.809087 5.629088 41 H 3.371487 5.128938 4.060104 3.180576 4.515075 42 H 3.388359 7.822333 4.617699 6.935595 6.025901 43 H 2.133850 7.911378 3.967270 6.558013 4.529555 44 H 2.788526 5.163079 2.713084 3.618783 2.592109 45 H 4.095022 4.590955 3.806556 2.511057 3.091580 46 H 4.293510 7.293228 6.157307 2.655539 3.062373 47 H 4.447100 8.529561 6.765454 3.931338 2.517695 48 H 3.119442 7.773441 5.643896 3.749569 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877230 10.190187 7.484673 5.566166 42 H 11.068924 12.228632 13.944418 11.701683 9.589297 43 H 9.644344 11.083471 13.086460 11.598459 9.273425 44 H 5.964878 7.004246 8.971390 8.267017 6.075212 45 H 4.825016 5.460597 7.270235 6.604246 4.538314 46 H 5.807130 6.867422 8.445334 6.357602 4.010990 47 H 5.388789 6.974137 8.871879 7.525347 5.128726 48 H 6.710645 8.108240 9.922751 8.076018 5.683267 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059835 1.779223 0.000000 46 H 3.530337 6.492396 6.135801 4.755698 4.369866 47 H 4.901908 6.921627 6.028562 4.926376 4.844848 48 H 3.519746 5.195811 4.634683 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926020309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000041 0.000012 -0.000009 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2914 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2202 1156. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000036 -0.000004258 -0.000002100 2 9 -0.000001174 -0.000001818 -0.000000522 3 9 0.000001923 0.000004342 0.000001546 4 8 0.000000761 0.000001294 0.000000382 5 7 -0.000002915 0.000001122 0.000001397 6 7 -0.000002884 0.000001908 0.000001942 7 7 -0.000004159 0.000003083 0.000002874 8 7 0.000000771 -0.000001330 -0.000000798 9 7 0.000001200 0.000001542 0.000000377 10 6 -0.000003730 0.000003292 0.000002708 11 6 -0.000003324 0.000001873 0.000001947 12 6 -0.000001938 -0.000000417 0.000000405 13 6 -0.000000048 -0.000000016 0.000000014 14 6 0.000000920 -0.000001531 -0.000001047 15 6 0.000002832 -0.000001139 -0.000001438 16 6 0.000000597 -0.000002240 -0.000001259 17 6 0.000000059 -0.000003905 -0.000001917 18 6 0.000000462 -0.000002235 -0.000001286 19 6 0.000001108 0.000000854 0.000000151 20 6 0.000000564 -0.000001427 -0.000000892 21 6 -0.000000159 -0.000002227 -0.000001113 22 6 -0.000000043 -0.000001449 -0.000000736 23 6 0.000000920 0.000000090 -0.000000249 24 6 0.000001620 0.000000920 -0.000000084 25 6 0.000001415 0.000000162 -0.000000382 26 6 0.000000221 0.000000644 0.000000279 27 6 0.000001074 0.000002216 0.000000753 28 6 0.000001209 0.000002803 0.000000982 29 6 0.000000597 0.000001866 0.000000732 30 6 -0.000000211 0.000000281 0.000000211 31 6 -0.000000431 -0.000000236 -0.000000062 32 1 -0.000004053 0.000004162 0.000003316 33 1 -0.000003490 0.000001319 0.000001740 34 1 0.000000666 0.000000838 0.000000228 35 1 0.000000312 -0.000002431 -0.000001322 36 1 -0.000000276 -0.000004851 -0.000002315 37 1 -0.000000885 -0.000003445 -0.000001414 38 1 -0.000000572 -0.000002090 -0.000000826 39 1 0.000002329 0.000002127 0.000000326 40 1 0.000002037 0.000000749 -0.000000256 41 1 0.000001504 0.000003016 0.000001025 42 1 0.000000735 0.000002357 0.000000945 43 1 -0.000000704 -0.000000517 -0.000000025 44 1 -0.000002646 -0.000001225 0.000000163 45 1 -0.000002166 -0.000000874 0.000000308 46 1 0.000003428 -0.000000200 -0.000001163 47 1 0.000003482 -0.000002246 -0.000002194 48 1 0.000003099 -0.000000753 -0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004851 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000020 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -4.23D-11 DEPred=-5.45D-11 R= 7.76D-01 Trust test= 7.76D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.31757081D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 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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=-1.180488D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963175 7.935146 6.652499 2 9 0 -2.032116 10.792590 2.892844 3 9 0 2.331522 9.568304 -0.072469 4 8 0 1.107680 8.410873 4.417643 5 7 0 1.139611 11.153849 5.063908 6 7 0 2.169615 10.877891 5.888353 7 7 0 2.735996 12.511844 4.433115 8 7 0 -0.479092 7.355691 6.488460 9 7 0 3.707062 4.240206 12.055747 10 6 0 3.099853 11.716702 5.474156 11 6 0 1.497560 12.123466 4.200614 12 6 0 -0.086609 10.387377 5.130830 13 6 0 -0.046796 9.169955 4.171860 14 6 0 -1.327765 8.298846 4.358224 15 6 0 -1.293970 7.069439 3.440509 16 6 0 -1.458099 7.853045 5.791280 17 6 0 -2.195140 7.250777 8.028169 18 6 0 -0.874523 7.014095 7.766936 19 6 0 2.935997 4.712676 11.333164 20 6 0 0.108772 6.431314 8.698232 21 6 0 -0.140791 6.387420 10.075635 22 6 0 0.780805 5.822367 10.942783 23 6 0 1.975722 5.298467 10.436283 24 6 0 2.241163 5.346149 9.063899 25 6 0 1.310410 5.910264 8.204084 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164448 9.370392 1.952907 28 6 0 1.249236 9.868025 0.661422 29 6 0 0.262428 10.663491 0.101320 30 6 0 -0.854614 10.967672 0.872866 31 6 0 -0.938848 10.468377 2.161517 32 1 0 4.072635 11.761334 5.942208 33 1 0 0.829888 12.506554 3.440816 34 1 0 1.008736 8.009106 5.298365 35 1 0 -2.196732 8.914575 4.111030 36 1 0 -2.751940 7.043116 8.929616 37 1 0 -1.053444 6.814232 10.477919 38 1 0 0.587596 5.791360 12.009055 39 1 0 3.170281 4.940224 8.680043 40 1 0 1.505447 5.945622 7.138542 41 1 0 1.961423 8.760567 2.358338 42 1 0 0.373061 11.032154 -0.911271 43 1 0 -1.659539 11.585419 0.492344 44 1 0 -0.930260 11.037344 4.891368 45 1 0 -0.179701 10.045039 6.163228 46 1 0 -0.401052 6.477161 3.649868 47 1 0 -2.177330 6.448403 3.604663 48 1 0 -1.274213 7.375602 2.392148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813196 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668271 4.225625 4.795680 0.000000 5 N 5.451286 3.860553 5.506085 2.818261 0.000000 6 N 5.965669 5.160900 6.105131 3.062167 1.347877 7 N 7.638873 5.297467 5.397065 4.412439 2.188721 8 N 2.556041 5.210817 7.472684 2.814167 4.367557 9 N 9.345573 12.642416 13.318197 9.082504 10.162484 10 C 7.242166 5.818441 5.997583 4.001684 2.080302 11 C 6.591807 3.992506 5.048127 3.739312 1.346685 12 C 4.074745 2.992955 5.795909 2.416925 1.447609 13 C 4.022883 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976946 5.884976 2.438744 3.838876 15 C 3.721905 3.834925 5.632897 2.919274 5.023957 16 C 1.735999 4.167895 7.189360 2.963321 4.262918 17 C 1.717763 6.240399 9.564619 5.028950 5.928016 18 C 2.540231 6.274855 8.846411 4.134958 5.338600 19 C 8.191043 11.527641 12.410922 8.052567 9.166204 20 C 3.985398 7.570116 9.576353 4.820779 6.047584 21 C 4.698849 8.635689 10.918534 6.137256 7.033896 22 C 6.073530 9.870013 11.737655 7.027422 7.944471 23 C 6.757352 10.156359 11.348655 6.831148 7.990431 24 C 6.293083 9.273972 10.065187 5.680230 7.137418 25 C 4.977056 7.951028 9.106331 4.542166 6.114332 26 C 5.237172 2.370959 3.619282 2.352255 2.969692 27 C 6.417427 3.622727 2.345928 2.645529 3.586037 28 C 7.574525 4.074474 1.341556 4.031443 4.587728 29 C 7.795276 3.615827 2.347506 4.941598 5.063317 30 C 6.859038 2.344670 3.606016 4.790957 4.645043 31 C 5.539321 1.354691 4.061545 3.675828 3.635070 32 H 8.040326 6.892392 6.634546 4.726610 3.121391 33 H 6.752778 3.380682 4.819895 4.219711 2.135455 34 H 4.197050 4.772954 5.746888 0.973076 3.156185 35 H 2.829449 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142781 10.642166 6.093055 6.854633 37 H 4.420109 8.620817 11.417250 6.629227 7.276901 38 H 6.774695 10.722896 12.777708 8.047476 8.791819 39 H 7.120378 9.736878 9.936253 5.870926 7.470555 40 H 4.915591 7.350742 8.112023 3.693098 5.618147 41 H 6.585803 4.512556 2.588095 2.256524 3.704495 42 H 8.827941 4.507056 2.584959 5.983988 6.025377 43 H 7.278150 2.555346 4.507364 5.757014 5.377795 44 H 4.105844 2.295231 6.118577 3.357970 2.080315 45 H 3.526862 3.832191 6.739246 2.715679 2.044150 46 H 4.207849 4.675082 5.556791 2.570018 5.122945 47 H 3.480985 4.404513 6.601881 3.911971 5.939083 48 H 4.616955 3.535664 4.887086 3.293605 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447659 6.414604 0.000000 9 N 9.190177 11.290150 7.630519 0.000000 10 C 1.319282 1.359562 5.732022 9.979181 0.000000 11 C 2.202630 1.318566 5.645624 11.345960 2.086793 12 C 2.430019 3.601009 3.344895 10.006704 3.469656 13 C 3.282662 4.356651 2.974066 10.027440 4.252446 14 C 4.606998 5.853982 2.479454 10.053552 5.703581 15 C 5.700234 6.844389 3.167960 10.355540 6.711069 16 C 4.724344 6.414005 1.300721 8.886790 5.983589 17 C 6.065135 8.057254 2.307928 7.753767 7.382711 18 C 5.265431 7.373971 1.381142 6.861435 6.570161 19 C 8.260943 10.415263 6.489955 1.157538 9.132974 20 C 5.649296 7.878222 2.466404 5.387165 6.875795 21 C 6.560156 8.810364 3.730928 4.830873 7.750912 22 C 7.282471 9.536648 4.876414 3.507834 8.368217 23 C 7.200780 9.415352 5.083659 2.596174 8.190245 24 C 6.378823 8.546123 4.250992 3.510431 7.362579 25 C 5.547806 7.735203 2.869658 4.834082 6.661031 26 C 3.987742 4.264528 4.440455 11.389588 4.582983 27 C 4.332510 4.299990 5.227952 11.612540 4.652973 28 C 5.402567 4.840031 6.576725 12.943876 5.477664 29 C 6.096973 5.319718 7.230972 14.001158 6.166652 30 C 5.857400 5.286996 6.687475 13.824779 6.113160 31 C 4.870272 4.779163 5.350012 12.580556 5.370568 32 H 2.098774 2.151100 6.358167 9.699297 1.080449 33 H 3.230766 2.148938 6.126414 12.281192 3.148186 34 H 3.150500 4.899667 2.014177 8.194376 4.260275 35 H 5.106709 6.113582 3.321533 10.946371 6.145229 36 H 6.940929 8.957843 3.350043 7.703746 8.247793 37 H 6.925717 9.130296 4.066797 5.637159 8.143816 38 H 8.114097 10.352555 5.836259 3.484154 9.172024 39 H 6.637074 8.692205 4.894429 3.489060 7.496888 40 H 5.131410 7.207556 2.519781 5.651058 6.214313 41 H 4.121579 4.356231 4.998770 10.840695 4.443319 42 H 7.034649 6.027886 8.306537 15.012984 6.976939 43 H 6.654316 5.975673 7.432191 14.712744 6.891117 44 H 3.260158 3.978139 4.038418 10.910278 4.128315 45 H 2.507686 4.192817 2.725436 9.139190 3.744964 46 H 5.566468 6.846309 2.972459 9.619739 6.560271 47 H 6.612982 7.848084 3.467487 10.532000 7.687564 48 H 6.029049 6.828492 4.172816 11.314989 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431633 2.956352 2.519633 1.506445 2.483365 17 C 7.213135 4.762220 4.813496 3.913986 4.678848 18 C 6.667166 4.353032 4.272872 3.670876 4.347064 19 C 10.385672 8.933494 8.946992 8.926930 9.259642 20 C 7.386332 5.330569 5.292674 4.938318 5.478918 21 C 8.372711 6.360322 6.527320 6.144205 6.769038 22 C 9.256048 7.441137 7.598465 7.344075 7.883147 23 C 9.257041 7.635315 7.636884 7.540431 7.922631 24 C 8.374755 6.804523 6.617273 6.602958 6.862173 25 C 7.393691 5.607235 5.359704 5.239840 5.551408 26 C 3.205043 2.505160 1.524030 2.531367 3.009602 27 C 3.569673 3.563509 2.535950 3.625588 3.681190 28 C 4.204113 4.693593 3.806596 4.771750 4.692899 29 C 4.523416 5.049162 4.346903 5.122645 5.146821 30 C 4.235858 4.365413 3.842879 4.415226 4.688501 31 C 3.582363 3.090258 2.554043 3.111855 3.648933 32 H 3.129744 4.454817 5.178715 6.607733 7.554655 33 H 1.081590 2.861298 3.526456 4.816836 5.837207 34 H 4.286253 2.623741 1.931510 2.535162 3.104361 35 H 4.894160 2.767988 2.165905 1.093312 2.160811 36 H 8.138284 5.720039 5.871754 4.950027 5.679496 37 H 8.608144 6.503345 6.806552 6.303174 7.046143 38 H 10.094323 8.299873 8.557978 8.275948 8.865312 39 H 8.629151 7.271569 6.968782 7.084552 7.205263 40 H 6.840851 5.127839 4.648332 4.614642 4.772332 41 H 3.862414 3.811516 2.736678 3.877046 3.824733 42 H 5.346665 6.093769 5.429759 6.175059 6.117196 43 H 4.899800 5.042318 4.687669 5.084944 5.405496 44 H 2.747930 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982375 4.193079 2.765703 2.163124 1.091755 47 H 6.787217 4.713366 3.502532 2.171119 1.092226 48 H 5.787529 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861349 6.237166 5.763763 10.335498 6.785589 27 C 4.890113 7.258678 6.596398 10.621767 7.433172 28 C 6.140460 8.542990 7.946295 11.971169 8.814872 29 C 6.575292 8.973360 8.565770 12.989015 9.583415 30 C 5.852853 8.173780 7.947287 12.763681 9.096319 31 C 4.503861 6.807997 6.584597 11.500506 7.753969 32 H 6.773958 7.998834 7.095088 8.946392 7.191452 33 H 5.693392 7.603802 7.196349 11.290234 8.066534 34 H 2.520435 4.276881 3.260453 7.141400 3.854667 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817413 2.737757 2.724222 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184770 5.878038 4.636286 2.673148 3.405366 40 H 3.773060 4.023582 2.683426 4.600161 2.149240 41 H 4.929687 7.190512 6.351825 9.893570 7.003713 42 H 7.640947 10.040322 9.644300 14.015372 10.657398 43 H 6.484591 8.710032 8.627452 13.633669 9.850295 44 H 3.350853 5.077158 4.945556 9.820698 6.065254 45 H 2.564660 3.917639 3.498753 8.054186 4.423626 46 H 2.756094 4.794451 4.178842 8.560511 5.074249 47 H 2.696591 4.495723 4.397934 9.428075 5.583100 48 H 3.437422 5.712130 5.401739 10.235176 6.524648 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093788 9.061955 7.971358 6.754725 27 C 8.751028 9.672308 9.444914 8.241363 7.146398 28 C 10.132828 11.058624 10.814645 9.593379 8.518178 29 C 10.859758 11.884550 11.769890 10.607420 9.452313 30 C 10.304330 11.425935 11.472124 10.405690 9.165776 31 C 8.940044 10.082324 10.183047 9.164747 7.896086 32 H 7.982300 8.432865 8.146311 7.365721 6.854267 33 H 9.077822 10.047899 10.109699 9.213152 8.150501 34 H 5.174320 6.057494 5.889043 4.773832 3.597130 35 H 6.796317 8.068478 8.396097 7.547151 6.170820 36 H 2.925987 4.245393 5.259718 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343129 9.149840 8.788603 7.530011 6.536114 42 H 11.939418 12.954796 12.814471 11.632905 10.497717 43 H 11.007509 12.181121 12.313521 11.296704 10.024914 44 H 7.008686 8.169660 8.492674 7.736772 6.502433 45 H 5.355989 6.449626 6.740533 6.029431 4.845811 46 H 6.431662 7.417018 7.286550 6.129618 4.898097 47 H 6.784150 7.936655 8.077204 7.109241 5.797292 48 H 7.829249 8.930230 8.921025 7.809534 6.527334 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554542 5.485314 6.280359 7.059668 7.113783 33 H 3.026887 3.487308 3.855220 3.856310 3.435123 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287998 8.332394 9.610024 10.006615 9.160415 37 H 8.325718 9.172177 10.535255 11.145498 10.466501 38 H 10.066369 10.689637 12.075833 12.870025 12.364824 39 H 8.212241 8.300850 9.605828 10.714751 10.652789 40 H 5.947419 6.223837 7.576541 8.563053 8.369562 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950438 4.019818 45 H 3.456556 4.470871 5.687097 6.109394 5.412457 46 H 3.350327 3.701521 4.811675 5.527907 5.299260 47 H 4.010482 4.736434 5.665496 5.999400 5.443904 48 H 2.669619 3.181068 3.946566 4.291780 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409394 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886842 4.869241 0.000000 35 H 2.792342 7.124760 4.744674 3.536193 0.000000 36 H 7.799159 8.818220 8.532618 5.316184 5.198979 37 H 9.084517 8.445304 9.245014 5.701587 6.801163 38 H 11.008112 9.197429 10.888859 7.080192 8.937883 39 H 9.483491 7.405236 9.496120 5.052332 8.091735 40 H 7.155465 6.468707 7.561441 2.809082 5.629089 41 H 3.371488 5.128933 4.060117 3.180576 4.515075 42 H 3.388359 7.822323 4.617706 6.935595 6.025901 43 H 2.133850 7.911370 3.967269 6.558013 4.529555 44 H 2.788527 5.163079 2.713080 3.618781 2.592108 45 H 4.095023 4.590956 3.806555 2.511054 3.091582 46 H 4.293510 7.293228 6.157313 2.655541 3.062373 47 H 4.447100 8.529561 6.765457 3.931340 2.517695 48 H 3.119442 7.773439 5.643901 3.749571 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267232 8.877231 10.190188 7.484672 5.566164 42 H 11.068926 12.228632 13.944417 11.701682 9.589296 43 H 9.644346 11.083469 13.086457 11.598456 9.273424 44 H 5.964882 7.004241 8.971382 8.267005 6.075203 45 H 4.825024 5.460595 7.270228 6.604231 4.538301 46 H 5.807127 6.867424 8.445339 6.357614 4.011000 47 H 5.388783 6.974137 8.871884 7.525359 5.128737 48 H 6.710642 8.108241 9.922755 8.076027 5.683275 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530337 6.492396 6.135800 4.755697 4.369866 47 H 4.901908 6.921628 6.028563 4.926375 4.844849 48 H 3.519746 5.195812 4.634683 4.446657 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925976700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000010 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2366 54. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 -0.000004241 -0.000002094 2 9 -0.000001152 -0.000001834 -0.000000521 3 9 0.000001974 0.000004340 0.000001512 4 8 0.000000724 0.000001261 0.000000446 5 7 -0.000002948 0.000001078 0.000001429 6 7 -0.000002945 0.000002062 0.000001936 7 7 -0.000003953 0.000003064 0.000002752 8 7 0.000000708 -0.000001399 -0.000000930 9 7 0.000001169 0.000001504 0.000000340 10 6 -0.000003752 0.000003268 0.000002838 11 6 -0.000003475 0.000001786 0.000001968 12 6 -0.000001986 -0.000000420 0.000000416 13 6 -0.000000005 0.000000124 -0.000000032 14 6 0.000000926 -0.000001558 -0.000001036 15 6 0.000002872 -0.000001167 -0.000001475 16 6 0.000000571 -0.000002194 -0.000001281 17 6 0.000000039 -0.000003846 -0.000001879 18 6 0.000000443 -0.000002259 -0.000001202 19 6 0.000001213 0.000000844 0.000000259 20 6 0.000000616 -0.000001446 -0.000000904 21 6 -0.000000136 -0.000002226 -0.000001125 22 6 -0.000000076 -0.000001431 -0.000000713 23 6 0.000000835 0.000000124 -0.000000281 24 6 0.000001613 0.000000916 -0.000000154 25 6 0.000001380 0.000000179 -0.000000358 26 6 0.000000241 0.000000632 0.000000222 27 6 0.000000995 0.000002265 0.000000801 28 6 0.000001145 0.000002807 0.000001059 29 6 0.000000626 0.000001854 0.000000715 30 6 -0.000000224 0.000000271 0.000000201 31 6 -0.000000355 -0.000000332 0.000000044 32 1 -0.000004051 0.000004191 0.000003329 33 1 -0.000003473 0.000001299 0.000001703 34 1 0.000000697 0.000000848 0.000000198 35 1 0.000000315 -0.000002440 -0.000001313 36 1 -0.000000270 -0.000004837 -0.000002310 37 1 -0.000000885 -0.000003431 -0.000001405 38 1 -0.000000560 -0.000002090 -0.000000835 39 1 0.000002337 0.000002101 0.000000332 40 1 0.000002042 0.000000740 -0.000000258 41 1 0.000001496 0.000003048 0.000001009 42 1 0.000000729 0.000002360 0.000000927 43 1 -0.000000732 -0.000000515 -0.000000046 44 1 -0.000002589 -0.000001256 0.000000181 45 1 -0.000002149 -0.000000838 0.000000231 46 1 0.000003401 -0.000000188 -0.000001172 47 1 0.000003462 -0.000002262 -0.000002192 48 1 0.000003099 -0.000000758 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004837 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000053 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 3.09D-11 DEPred=-1.18D-12 R=-2.62D+01 Trust test=-2.62D+01 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.17011288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 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2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 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D102 0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.058010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963151 7.935218 6.652527 2 9 0 -2.032130 10.792563 2.892820 3 9 0 2.331538 9.568304 -0.072460 4 8 0 1.107688 8.410906 4.417663 5 7 0 1.139585 11.153881 5.063905 6 7 0 2.169569 10.877954 5.888388 7 7 0 2.735986 12.511857 4.433107 8 7 0 -0.479088 7.355686 6.488462 9 7 0 3.707046 4.240115 12.055715 10 6 0 3.099814 11.716755 5.474189 11 6 0 1.497557 12.123468 4.200587 12 6 0 -0.086630 10.387402 5.130818 13 6 0 -0.046797 9.169970 4.171862 14 6 0 -1.327755 8.298847 4.358229 15 6 0 -1.293941 7.069431 3.440527 16 6 0 -1.458090 7.853061 5.791289 17 6 0 -2.195118 7.250841 8.028195 18 6 0 -0.874512 7.014116 7.766947 19 6 0 2.935986 4.712606 11.333141 20 6 0 0.108778 6.431313 8.698235 21 6 0 -0.140772 6.387426 10.075640 22 6 0 0.780818 5.822351 10.942779 23 6 0 1.975717 5.298422 10.436268 24 6 0 2.241145 5.346095 9.063882 25 6 0 1.310398 5.910233 8.204075 26 6 0 0.049445 9.668486 2.734891 27 6 0 1.164457 9.370397 1.952913 28 6 0 1.249245 9.868018 0.661423 29 6 0 0.262429 10.663465 0.101308 30 6 0 -0.854621 10.967639 0.872845 31 6 0 -0.938855 10.468357 2.161501 32 1 0 4.072583 11.761407 5.942267 33 1 0 0.829905 12.506527 3.440756 34 1 0 1.008737 8.009132 5.298380 35 1 0 -2.196729 8.914564 4.111024 36 1 0 -2.751914 7.043207 8.929652 37 1 0 -1.053412 6.814259 10.477932 38 1 0 0.587618 5.791349 12.009053 39 1 0 3.170249 4.940147 8.680016 40 1 0 1.505425 5.945585 7.138531 41 1 0 1.961438 8.760587 2.358354 42 1 0 0.373063 11.032119 -0.911286 43 1 0 -1.659552 11.585371 0.492312 44 1 0 -0.930284 11.037360 4.891338 45 1 0 -0.179733 10.045075 6.163219 46 1 0 -0.401018 6.477164 3.649898 47 1 0 -2.177296 6.448387 3.604683 48 1 0 -1.274181 7.375583 2.392163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813172 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668258 4.225623 4.795683 0.000000 5 N 5.451235 3.860562 5.506092 2.818254 0.000000 6 N 5.965603 5.160910 6.105171 3.062180 1.347877 7 N 7.638823 5.297488 5.397056 4.412413 2.188721 8 N 2.556041 5.210826 7.472683 2.814171 4.367579 9 N 9.345574 12.642443 13.318192 9.082511 10.162550 10 C 7.242103 5.818458 5.997616 4.001682 2.080302 11 C 6.591765 3.992524 5.048100 3.739283 1.346685 12 C 4.074700 2.992952 5.795909 2.416924 1.447609 13 C 4.022864 2.865363 4.881538 1.403364 2.477730 14 C 2.840872 2.976943 5.884977 2.438744 3.838876 15 C 3.721934 3.834921 5.632898 2.919276 5.023956 16 C 1.735999 4.167892 7.189359 2.963318 4.262912 17 C 1.717763 6.240388 9.564615 5.028939 5.927983 18 C 2.540230 6.274859 8.846407 4.134954 5.338602 19 C 8.191043 11.527666 12.410918 8.052573 9.166264 20 C 3.985398 7.570128 9.576349 4.820779 6.047608 21 C 4.698849 8.635704 10.918527 6.137250 7.033911 22 C 6.073531 9.870032 11.737648 7.027418 7.944500 23 C 6.757352 10.156380 11.348650 6.831153 7.990482 24 C 6.293083 9.273991 10.065185 5.680241 7.137480 25 C 4.977055 7.951042 9.106329 4.542177 6.114383 26 C 5.237159 2.370959 3.619282 2.352256 2.969699 27 C 6.417419 3.622727 2.345928 2.645532 3.586043 28 C 7.574518 4.074474 1.341556 4.031445 4.587736 29 C 7.795267 3.615827 2.347506 4.941600 5.063327 30 C 6.859024 2.344670 3.606016 4.790958 4.645054 31 C 5.539304 1.354691 4.061545 3.675828 3.635080 32 H 8.040258 6.892409 6.634597 4.726614 3.121391 33 H 6.752749 3.380703 4.819827 4.219671 2.135455 34 H 4.197031 4.772953 5.746890 0.973076 3.156191 35 H 2.829445 2.244549 6.199526 3.356616 4.129590 36 H 2.454710 7.142766 10.642162 6.093043 6.854590 37 H 4.420111 8.620831 11.417242 6.629216 7.276898 38 H 6.774696 10.722916 12.777699 8.047469 8.791842 39 H 7.120377 9.736898 9.936252 5.870944 7.470632 40 H 4.915589 7.350752 8.112025 3.693119 5.618207 41 H 6.585798 4.512556 2.588095 2.256528 3.704497 42 H 8.827933 4.507057 2.584959 5.983989 6.025387 43 H 7.278135 2.555346 4.507364 5.757015 5.377807 44 H 4.105804 2.295227 6.118570 3.357969 2.080316 45 H 3.526803 3.832183 6.739249 2.715681 2.044148 46 H 4.207877 4.675079 5.556793 2.570022 5.122944 47 H 3.481033 4.404508 6.601882 3.911973 5.939083 48 H 4.616981 3.535661 4.887085 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447678 6.414614 0.000000 9 N 9.190249 11.290209 7.630518 0.000000 10 C 1.319282 1.359562 5.732034 9.979247 0.000000 11 C 2.202630 1.318567 5.645639 11.346019 2.086793 12 C 2.430018 3.601009 3.344925 10.006763 3.469656 13 C 3.282673 4.356642 2.974078 10.027460 4.252450 14 C 4.607001 5.853977 2.479452 10.053548 5.703581 15 C 5.700243 6.844379 3.167939 10.355500 6.711072 16 C 4.724332 6.413993 1.300721 8.886790 5.983576 17 C 6.065082 8.057216 2.307928 7.753768 7.382659 18 C 5.265421 7.373963 1.381142 6.861435 6.570147 19 C 8.261007 10.415314 6.489955 1.157538 9.133032 20 C 5.649311 7.878232 2.466404 5.387166 6.875804 21 C 6.560153 8.810367 3.730929 4.830874 7.750904 22 C 7.282488 9.536666 4.876415 3.507835 8.368227 23 C 7.200832 9.415391 5.083658 2.596174 8.190289 24 C 6.378899 8.546173 4.250989 3.510431 7.362644 25 C 5.547867 7.735240 2.869655 4.834082 6.661080 26 C 3.987767 4.264528 4.440460 11.389602 4.583003 27 C 4.332544 4.299981 5.227954 11.612544 4.652998 28 C 5.402604 4.840030 6.576726 12.943878 5.477696 29 C 6.097006 5.319730 7.230974 14.001167 6.166687 30 C 5.857426 5.287015 6.687480 13.824796 6.113190 31 C 4.870293 4.779178 5.350019 12.580575 5.370591 32 H 2.098775 2.151100 6.358177 9.699366 1.080449 33 H 3.230766 2.148938 6.126430 12.281247 3.148186 34 H 3.150520 4.899654 2.014177 8.194385 4.260280 35 H 5.106709 6.113585 3.321536 10.946376 6.145231 36 H 6.940862 8.957794 3.350043 7.703749 8.247727 37 H 6.925687 9.130283 4.066800 5.637160 8.143784 38 H 8.114103 10.352568 5.836260 3.484155 9.172024 39 H 6.637176 8.692273 4.894426 3.489060 7.496980 40 H 5.131492 7.207602 2.519775 5.651058 6.214380 41 H 4.121613 4.356208 4.998770 10.840693 4.443339 42 H 7.034683 6.027900 8.306539 15.012991 6.976976 43 H 6.654339 5.975700 7.432197 14.712765 6.891148 44 H 3.260154 3.978146 4.038453 10.910347 4.128315 45 H 2.507676 4.192817 2.725474 9.139262 3.744958 46 H 5.566480 6.846293 2.972431 9.619686 6.560273 47 H 6.612988 7.848076 3.467461 10.531946 7.687565 48 H 6.029063 6.828485 4.172797 11.314947 6.890319 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333017 1.550266 0.000000 14 C 4.757622 2.549382 1.560270 0.000000 15 C 5.823525 3.914539 2.549997 1.534530 0.000000 16 C 5.431626 2.956350 2.519631 1.506444 2.483365 17 C 7.213108 4.762198 4.813486 3.913986 4.678860 18 C 6.667166 4.353043 4.272874 3.670875 4.347055 19 C 10.385725 8.933550 8.947010 8.926926 9.259604 20 C 7.386350 5.330599 5.292683 4.938316 5.478896 21 C 8.372727 6.360346 6.527326 6.144205 6.769022 22 C 9.256076 7.441173 7.598475 7.344074 7.883123 23 C 9.257085 7.635365 7.636900 7.540428 7.922597 24 C 8.374804 6.804579 6.617292 6.602951 6.862131 25 C 7.393729 5.607284 5.359720 5.239834 5.551370 26 C 3.205032 2.505160 1.524030 2.531367 3.009600 27 C 3.569649 3.563509 2.535950 3.625588 3.681190 28 C 4.204093 4.693593 3.806596 4.771750 4.692899 29 C 4.523410 5.049161 4.346902 5.122644 5.146820 30 C 4.235864 4.365412 3.842878 4.415225 4.688499 31 C 3.582369 3.090256 2.554042 3.111853 3.648930 32 H 3.129744 4.454817 5.178723 6.607734 7.554662 33 H 1.081590 2.861300 3.526434 4.816827 5.837185 34 H 4.286240 2.623751 1.931512 2.535156 3.104349 35 H 4.894163 2.767986 2.165905 1.093312 2.160812 36 H 8.138249 5.720010 5.871741 4.950027 5.679512 37 H 8.608148 6.503357 6.806554 6.303177 7.046137 38 H 10.094348 8.299905 8.557986 8.275948 8.865292 39 H 8.629211 7.271634 6.968805 7.084544 7.205213 40 H 6.840893 5.127893 4.648352 4.614633 4.772287 41 H 3.862379 3.811517 2.736679 3.877047 3.824735 42 H 5.346660 6.093767 5.429759 6.175058 6.117195 43 H 4.899814 5.042316 4.687668 5.084943 5.405493 44 H 2.747941 1.091580 2.187543 2.818092 4.240467 45 H 3.314354 1.091654 2.179216 2.761387 4.184372 46 H 5.982356 4.193080 2.765705 2.163124 1.091755 47 H 6.787208 4.713365 3.502533 2.171118 1.092227 48 H 5.787516 4.240467 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538870 4.937726 3.764526 2.456349 2.420410 25 C 4.154592 3.757233 2.486658 3.723963 1.399860 26 C 3.861347 6.237158 5.763763 10.335510 6.785594 27 C 4.890112 7.258672 6.596396 10.621770 7.433172 28 C 6.140459 8.542985 7.946293 11.971171 8.814871 29 C 6.575291 8.973355 8.565769 12.989022 9.583417 30 C 5.852851 8.173773 7.947288 12.763696 9.096325 31 C 4.503859 6.807989 6.584599 11.500523 7.753976 32 H 6.773943 7.998774 7.095067 8.946449 7.191454 33 H 5.693389 7.603789 7.196356 11.290284 8.066557 34 H 2.520426 4.276866 3.260445 7.141408 3.854666 35 H 2.120299 4.255844 4.327323 9.806129 5.703016 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817416 2.737756 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671213 3.405930 39 H 6.184766 5.878039 4.636286 2.673148 3.405366 40 H 3.773055 4.023582 2.683425 4.600162 2.149239 41 H 4.929687 7.190507 6.351822 9.893568 7.003710 42 H 7.640946 10.040316 9.644300 14.015378 10.657399 43 H 6.484588 8.710024 8.627454 13.633687 9.850303 44 H 3.350859 5.077146 4.945576 9.820762 6.065293 45 H 2.564655 3.917609 3.498767 8.054254 4.423665 46 H 2.756093 4.794461 4.178828 8.560461 5.074219 47 H 2.696593 4.495744 4.397924 9.428025 5.583072 48 H 3.437422 5.712140 5.401731 10.235138 6.524628 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790821 2.408246 1.387015 0.000000 26 C 8.042894 9.093794 9.061965 7.971370 6.754735 27 C 8.751025 9.672306 9.444916 8.241368 7.146402 28 C 10.132826 11.058623 10.814646 9.593381 8.518180 29 C 10.859760 11.884554 11.769896 10.607425 9.452317 30 C 10.304338 11.425946 11.472136 10.405701 9.165784 31 C 8.940052 10.082336 10.183061 9.164760 7.896096 32 H 7.982281 8.432865 8.146353 7.365790 6.854318 33 H 9.077847 10.047934 10.109741 9.213193 8.150532 34 H 5.174313 6.057491 5.889049 4.773845 3.597143 35 H 6.796324 8.068484 8.396100 7.547151 6.170818 36 H 2.925987 4.245393 5.259721 5.275305 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146543 1.083821 41 H 8.343122 9.149833 8.788600 7.530013 6.536117 42 H 11.939420 12.954799 12.814476 11.632909 10.497720 43 H 11.007520 12.181136 12.313536 11.296717 10.024923 44 H 7.008724 8.169708 8.492733 7.736833 6.502485 45 H 5.356020 6.449670 6.740596 6.029503 4.845874 46 H 6.431636 7.416983 7.286503 6.129565 4.898049 47 H 6.784131 7.936625 8.077159 7.109186 5.797243 48 H 7.829233 8.930207 8.920991 7.809493 6.527298 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554568 5.485351 6.280404 7.059714 7.113821 33 H 3.026853 3.487250 3.855161 3.856270 3.435108 34 H 3.200808 3.615168 5.001467 5.883198 5.640056 35 H 2.739971 4.020299 4.968255 5.018361 4.062288 36 H 7.287988 8.332386 9.610017 10.006607 9.160405 37 H 8.325719 9.172172 10.535252 11.145500 10.466508 38 H 10.066375 10.689634 12.075831 12.870030 12.364836 39 H 8.212255 8.300858 9.605832 10.714758 10.652801 40 H 5.947430 6.223844 7.576545 8.563057 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735681 3.975053 4.899989 4.950430 4.019811 45 H 3.456556 4.470874 5.687098 6.109393 5.412454 46 H 3.350326 3.701522 4.811677 5.527908 5.299259 47 H 4.010480 4.736433 5.665495 5.999398 5.443900 48 H 2.669616 3.181066 3.946564 4.291778 3.922655 31 32 33 34 35 31 C 0.000000 32 H 6.409421 0.000000 33 H 2.986493 4.162658 0.000000 34 H 4.436317 4.886850 4.869220 0.000000 35 H 2.792340 7.124762 4.744678 3.536188 0.000000 36 H 7.799147 8.818142 8.532600 5.316167 5.198978 37 H 9.084525 8.445256 9.245034 5.701574 6.801174 38 H 11.008125 9.197416 10.888895 7.080186 8.937892 39 H 9.483506 7.405340 9.496166 5.052353 8.091732 40 H 7.155474 6.468781 7.561470 2.809107 5.629083 41 H 3.371488 5.128965 4.060052 3.180578 4.515076 42 H 3.388359 7.822372 4.617667 6.935596 6.025900 43 H 2.133850 7.911407 3.967271 6.558013 4.529553 44 H 2.788521 5.163078 2.713099 3.618791 2.592111 45 H 4.095019 4.590948 3.806563 2.511069 3.091574 46 H 4.293508 7.293235 6.157282 2.655528 3.062373 47 H 4.447097 8.529564 6.765441 3.931328 2.517695 48 H 3.119439 7.773454 5.643874 3.749560 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309653 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289451 4.958237 4.298490 0.000000 40 H 4.747401 4.295793 4.958643 2.481677 0.000000 41 H 8.267226 8.877222 10.190179 7.484678 5.566173 42 H 11.068918 12.228633 13.944421 11.701687 9.589298 43 H 9.644335 11.083480 13.086473 11.598469 9.273430 44 H 5.964861 7.004268 8.971428 8.267071 6.075255 45 H 4.824984 5.460608 7.270267 6.604312 4.538370 46 H 5.807144 6.867409 8.445308 6.357552 4.010944 47 H 5.388811 6.974134 8.871859 7.525294 5.128677 48 H 6.710658 8.108236 9.922735 8.075978 5.683232 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947200 4.492614 0.000000 45 H 4.550991 7.164389 6.059832 1.779224 0.000000 46 H 3.530340 6.492397 6.135799 4.755700 4.369867 47 H 4.901910 6.921626 6.028559 4.926378 4.844846 48 H 3.519746 5.195810 4.634680 4.446657 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722904 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923500315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000054 0.000018 -0.000015 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2233 1110. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3092 1478. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000140 -0.000004295 -0.000002134 2 9 -0.000001242 -0.000001775 -0.000000624 3 9 0.000001946 0.000004319 0.000001545 4 8 0.000000690 0.000001373 0.000000289 5 7 -0.000002635 0.000000847 0.000001383 6 7 -0.000003156 0.000002061 0.000002104 7 7 -0.000004239 0.000003536 0.000003100 8 7 0.000000894 -0.000001223 -0.000000808 9 7 0.000001296 0.000001527 0.000000481 10 6 -0.000003598 0.000002909 0.000002336 11 6 -0.000003371 0.000001854 0.000001846 12 6 -0.000002032 -0.000000220 0.000000513 13 6 0.000000033 -0.000000191 0.000000153 14 6 0.000000795 -0.000001422 -0.000001039 15 6 0.000002751 -0.000001205 -0.000001488 16 6 0.000000622 -0.000002174 -0.000001298 17 6 -0.000000022 -0.000003893 -0.000001964 18 6 0.000000423 -0.000002235 -0.000001300 19 6 0.000000867 0.000000928 -0.000000109 20 6 0.000000513 -0.000001431 -0.000000876 21 6 -0.000000217 -0.000002200 -0.000000917 22 6 -0.000000035 -0.000001470 -0.000000645 23 6 0.000000990 0.000000087 -0.000000152 24 6 0.000001687 0.000000884 -0.000000103 25 6 0.000001601 0.000000063 -0.000000465 26 6 0.000000303 0.000000701 0.000000266 27 6 0.000000990 0.000002236 0.000000829 28 6 0.000001293 0.000002817 0.000000927 29 6 0.000000475 0.000001855 0.000000785 30 6 -0.000000215 0.000000310 0.000000211 31 6 -0.000000317 -0.000000228 -0.000000133 32 1 -0.000004059 0.000004149 0.000003320 33 1 -0.000003466 0.000001282 0.000001757 34 1 0.000000697 0.000000821 0.000000157 35 1 0.000000344 -0.000002518 -0.000001262 36 1 -0.000000250 -0.000004855 -0.000002304 37 1 -0.000000866 -0.000003442 -0.000001428 38 1 -0.000000591 -0.000002079 -0.000000844 39 1 0.000002335 0.000002141 0.000000313 40 1 0.000002043 0.000000758 -0.000000249 41 1 0.000001520 0.000002965 0.000001051 42 1 0.000000747 0.000002359 0.000000930 43 1 -0.000000698 -0.000000515 -0.000000012 44 1 -0.000002563 -0.000001337 0.000000267 45 1 -0.000002231 -0.000000861 0.000000265 46 1 0.000003484 -0.000000227 -0.000001137 47 1 0.000003533 -0.000002216 -0.000002202 48 1 0.000003074 -0.000000772 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004855 RMS 0.000001840 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 0.000000077 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -4.05D-11 DEPred=-3.06D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-9.31870477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244070D-03 Quartic linear search produced a step of -0.18954. Iteration 1 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 -0.00000 0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 -0.00000 0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 -0.00000 0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 -0.00000 0.00000 0.00000 1.93023 A19 1.91870 -0.00000 -0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 -0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 -0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 -0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 -0.00000 -0.00000 0.00000 0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 0.00000 1.89791 A38 1.89467 -0.00000 -0.00000 0.00000 -0.00000 1.89467 A39 1.98747 0.00000 -0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 -0.00000 0.00000 -0.00000 2.10560 A52 2.09702 0.00000 -0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 -0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 -0.00000 -0.00000 0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 -0.00000 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A76 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A77 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 0.00000 -0.00000 0.00000 0.00000 2.07848 A79 2.12502 -0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 -0.00000 -0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 -0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 -0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 -0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 -0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12153 0.00000 -0.00000 0.00000 0.00000 3.12153 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 -0.00000 -0.00000 -0.00000 -0.00000 -3.11018 D5 1.18404 -0.00000 -0.00000 0.00001 0.00000 1.18404 D6 -0.93944 0.00000 -0.00000 0.00001 0.00000 -0.93944 D7 -3.03587 0.00000 -0.00000 0.00001 0.00000 -3.03586 D8 0.00764 -0.00000 -0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 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0.00000 3.14046 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.650945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963153 7.935212 6.652523 2 9 0 -2.032128 10.792571 2.892825 3 9 0 2.331533 9.568306 -0.072463 4 8 0 1.107687 8.410900 4.417656 5 7 0 1.139589 11.153873 5.063907 6 7 0 2.169578 10.877940 5.888380 7 7 0 2.735984 12.511856 4.433111 8 7 0 -0.479089 7.355683 6.488460 9 7 0 3.707047 4.240133 12.055723 10 6 0 3.099821 11.716744 5.474181 11 6 0 1.497554 12.123468 4.200594 12 6 0 -0.086627 10.387394 5.130822 13 6 0 -0.046797 9.169966 4.171860 14 6 0 -1.327756 8.298844 4.358226 15 6 0 -1.293941 7.069428 3.440524 16 6 0 -1.458091 7.853057 5.791286 17 6 0 -2.195120 7.250836 8.028191 18 6 0 -0.874514 7.014114 7.766944 19 6 0 2.935986 4.712619 11.333146 20 6 0 0.108776 6.431313 8.698234 21 6 0 -0.140776 6.387427 10.075639 22 6 0 0.780815 5.822356 10.942780 23 6 0 1.975717 5.298430 10.436272 24 6 0 2.241147 5.346102 9.063885 25 6 0 1.310398 5.910236 8.204076 26 6 0 0.049444 9.668487 2.734890 27 6 0 1.164454 9.370397 1.952910 28 6 0 1.249241 9.868021 0.661421 29 6 0 0.262428 10.663473 0.101310 30 6 0 -0.854620 10.967649 0.872850 31 6 0 -0.938854 10.468363 2.161504 32 1 0 4.072593 11.761392 5.942253 33 1 0 0.829897 12.506533 3.440771 34 1 0 1.008736 8.009123 5.298372 35 1 0 -2.196729 8.914560 4.111021 36 1 0 -2.751916 7.043202 8.929647 37 1 0 -1.053417 6.814259 10.477930 38 1 0 0.587614 5.791355 12.009054 39 1 0 3.170253 4.940156 8.680022 40 1 0 1.505428 5.945588 7.138533 41 1 0 1.961433 8.760583 2.358349 42 1 0 0.373061 11.032130 -0.911283 43 1 0 -1.659549 11.585385 0.492320 44 1 0 -0.930281 11.037354 4.891348 45 1 0 -0.179725 10.045062 6.163221 46 1 0 -0.401018 6.477161 3.649896 47 1 0 -2.177296 6.448384 3.604678 48 1 0 -1.274179 7.375580 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813173 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668260 4.225625 4.795681 0.000000 5 N 5.451236 3.860560 5.506092 2.818255 0.000000 6 N 5.965609 5.160908 6.105164 3.062177 1.347877 7 N 7.638823 5.297481 5.397061 4.412417 2.188721 8 N 2.556041 5.210827 7.472684 2.814173 4.367575 9 N 9.345574 12.642439 13.318197 9.082513 10.162536 10 C 7.242108 5.818452 5.997609 4.001680 2.080302 11 C 6.591763 3.992518 5.048108 3.739287 1.346685 12 C 4.074699 2.992954 5.795910 2.416924 1.447609 13 C 4.022864 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976947 5.884975 2.438744 3.838876 15 C 3.721933 3.834930 5.632897 2.919272 5.023955 16 C 1.735999 4.167894 7.189359 2.963320 4.262911 17 C 1.717763 6.240388 9.564615 5.028941 5.927982 18 C 2.540231 6.274858 8.846408 4.134956 5.338598 19 C 8.191043 11.527662 12.410922 8.052575 9.166251 20 C 3.985398 7.570126 9.576351 4.820781 6.047601 21 C 4.698849 8.635701 10.918529 6.137253 7.033904 22 C 6.073530 9.870029 11.737651 7.027421 7.944492 23 C 6.757353 10.156377 11.348654 6.831155 7.990471 24 C 6.293083 9.273990 10.065189 5.680243 7.137469 25 C 4.977056 7.951042 9.106333 4.542179 6.114374 26 C 5.237158 2.370959 3.619282 2.352255 2.969698 27 C 6.417418 3.622727 2.345928 2.645530 3.586043 28 C 7.574517 4.074474 1.341556 4.031444 4.587735 29 C 7.795266 3.615827 2.347506 4.941598 5.063326 30 C 6.859024 2.344670 3.606016 4.790957 4.645052 31 C 5.539304 1.354691 4.061545 3.675828 3.635078 32 H 8.040264 6.892404 6.634586 4.726611 3.121391 33 H 6.752744 3.380695 4.819845 4.219678 2.135455 34 H 4.197034 4.772954 5.746887 0.973076 3.156193 35 H 2.829445 2.244553 6.199523 3.356615 4.129592 36 H 2.454710 7.142765 10.642161 6.093045 6.854588 37 H 4.420110 8.620827 11.417244 6.629219 7.276893 38 H 6.774695 10.722912 12.777702 8.047472 8.791834 39 H 7.120378 9.736897 9.936257 5.870945 7.470620 40 H 4.915590 7.350754 8.112028 3.693120 5.618198 41 H 6.585796 4.512556 2.588095 2.256526 3.704499 42 H 8.827932 4.507056 2.584959 5.983988 6.025386 43 H 7.278135 2.555346 4.507364 5.757015 5.377805 44 H 4.105799 2.295230 6.118575 3.357969 2.080316 45 H 3.526805 3.832187 6.739249 2.715679 2.044149 46 H 4.207876 4.675087 5.556795 2.570018 5.122942 47 H 3.481032 4.404517 6.601880 3.911971 5.939082 48 H 4.616981 3.535672 4.887082 3.293601 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447676 6.414614 0.000000 9 N 9.190235 11.290199 7.630518 0.000000 10 C 1.319282 1.359561 5.732033 9.979235 0.000000 11 C 2.202630 1.318567 5.645637 11.346007 2.086793 12 C 2.430018 3.601009 3.344918 10.006750 3.469656 13 C 3.282671 4.356644 2.974077 10.027457 4.252448 14 C 4.607000 5.853978 2.479452 10.053549 5.703580 15 C 5.700239 6.844380 3.167939 10.355503 6.711069 16 C 4.724333 6.413993 1.300721 8.886790 5.983577 17 C 6.065086 8.057216 2.307928 7.753768 7.382663 18 C 5.265420 7.373962 1.381142 6.861435 6.570147 19 C 8.260995 10.415306 6.489955 1.157538 9.133022 20 C 5.649307 7.878229 2.466404 5.387166 6.875801 21 C 6.560151 8.810364 3.730929 4.830874 7.750904 22 C 7.282482 9.536660 4.876415 3.507835 8.368224 23 C 7.200822 9.415385 5.083658 2.596174 8.190282 24 C 6.378886 8.546167 4.250990 3.510431 7.362634 25 C 5.547857 7.735235 2.869656 4.834082 6.661073 26 C 3.987761 4.264527 4.440461 11.389601 4.582998 27 C 4.332538 4.299984 5.227955 11.612546 4.652992 28 C 5.402597 4.840031 6.576727 12.943881 5.477689 29 C 6.096999 5.319727 7.230975 14.001168 6.166678 30 C 5.857420 5.287009 6.687481 13.824794 6.113182 31 C 4.870288 4.779173 5.350019 12.580573 5.370584 32 H 2.098774 2.151100 6.358177 9.699354 1.080449 33 H 3.230766 2.148938 6.126427 12.281236 3.148186 34 H 3.150520 4.899660 2.014179 8.194386 4.260282 35 H 5.106711 6.113586 3.321536 10.946375 6.145232 36 H 6.940866 8.957794 3.350043 7.703749 8.247731 37 H 6.925688 9.130280 4.066800 5.637160 8.143786 38 H 8.114099 10.352562 5.836261 3.484154 9.172022 39 H 6.637160 8.692265 4.894426 3.489060 7.496967 40 H 5.131479 7.207597 2.519776 5.651058 6.214371 41 H 4.121608 4.356216 4.998771 10.840697 4.443335 42 H 7.034676 6.027896 8.306540 15.012992 6.976967 43 H 6.654334 5.975692 7.432197 14.712762 6.891139 44 H 3.260155 3.978145 4.038445 10.910330 4.128315 45 H 2.507678 4.192817 2.725465 9.139244 3.744959 46 H 5.566474 6.846294 2.972430 9.619689 6.560268 47 H 6.612985 7.848077 3.467462 10.531952 7.687562 48 H 6.029058 6.828486 4.172797 11.314950 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333019 1.550266 0.000000 14 C 4.757622 2.549382 1.560270 0.000000 15 C 5.823527 3.914539 2.549996 1.534531 0.000000 16 C 5.431624 2.956348 2.519631 1.506444 2.483365 17 C 7.213105 4.762194 4.813486 3.913986 4.678859 18 C 6.667163 4.353037 4.272873 3.670875 4.347055 19 C 10.385714 8.933538 8.947008 8.926927 9.259607 20 C 7.386345 5.330590 5.292682 4.938316 5.478898 21 C 8.372720 6.360337 6.527324 6.144205 6.769023 22 C 9.256068 7.441162 7.598473 7.344074 7.883125 23 C 9.257076 7.635353 7.636898 7.540428 7.922599 24 C 8.374796 6.804568 6.617290 6.602952 6.862134 25 C 7.393723 5.607274 5.359719 5.239835 5.551373 26 C 3.205034 2.505160 1.524030 2.531367 3.009603 27 C 3.569655 3.563510 2.535950 3.625587 3.681190 28 C 4.204098 4.693595 3.806596 4.771750 4.692900 29 C 4.523412 5.049163 4.346903 5.122645 5.146824 30 C 4.235862 4.365414 3.842878 4.415227 4.688505 31 C 3.582366 3.090258 2.554043 3.111855 3.648937 32 H 3.129744 4.454817 5.178720 6.607733 7.554657 33 H 1.081590 2.861300 3.526438 4.816829 5.837191 34 H 4.286245 2.623751 1.931511 2.535154 3.104343 35 H 4.894164 2.767990 2.165905 1.093312 2.160812 36 H 8.138246 5.720006 5.871740 4.950027 5.679512 37 H 8.608141 6.503349 6.806552 6.303176 7.046137 38 H 10.094339 8.299895 8.557984 8.275948 8.865293 39 H 8.629204 7.271622 6.968803 7.084545 7.205218 40 H 6.840888 5.127884 4.648351 4.614635 4.772290 41 H 3.862389 3.811518 2.736678 3.877045 3.824731 42 H 5.346662 6.093769 5.429759 6.175059 6.117199 43 H 4.899809 5.042317 4.687669 5.084945 5.405501 44 H 2.747939 1.091580 2.187543 2.818092 4.240469 45 H 3.314354 1.091654 2.179216 2.761387 4.184370 46 H 5.982359 4.193078 2.765704 2.163124 1.091755 47 H 6.787209 4.713365 3.502532 2.171118 1.092226 48 H 5.787519 4.240469 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538870 4.937726 3.764526 2.456348 2.420410 25 C 4.154593 3.757234 2.486659 3.723963 1.399860 26 C 3.861347 6.237158 5.763763 10.335510 6.785594 27 C 4.890112 7.258672 6.596397 10.621772 7.433173 28 C 6.140459 8.542984 7.946293 11.971173 8.814872 29 C 6.575291 8.973354 8.565770 12.989023 9.583418 30 C 5.852852 8.173773 7.947288 12.763695 9.096324 31 C 4.503860 6.807988 6.584598 11.500522 7.753976 32 H 6.773945 7.998780 7.095069 8.946440 7.191453 33 H 5.693386 7.603782 7.196351 11.290274 8.066550 34 H 2.520428 4.276869 3.260448 7.141410 3.854669 35 H 2.120299 4.255843 4.327323 9.806129 5.703016 36 H 3.489865 1.079702 2.208476 6.600050 2.934539 37 H 4.817415 2.737756 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671213 3.405930 39 H 6.184767 5.878040 4.636286 2.673148 3.405366 40 H 3.773056 4.023583 2.683425 4.600162 2.149239 41 H 4.929686 7.190507 6.351823 9.893571 7.003712 42 H 7.640946 10.040316 9.644300 14.015379 10.657400 43 H 6.484590 8.710024 8.627454 13.633685 9.850302 44 H 3.350854 5.077137 4.945566 9.820746 6.065281 45 H 2.564652 3.917605 3.498758 8.054237 4.423653 46 H 2.756092 4.794460 4.178828 8.560464 5.074220 47 H 2.696593 4.495744 4.397925 9.428030 5.583075 48 H 3.437422 5.712140 5.401731 10.235140 6.524629 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093794 9.061965 7.971371 6.754736 27 C 8.751026 9.672308 9.444919 8.241370 7.146404 28 C 10.132827 11.058624 10.814649 9.593385 8.518183 29 C 10.859760 11.884554 11.769897 10.607428 9.452319 30 C 10.304336 11.425944 11.472136 10.405702 9.165785 31 C 8.940051 10.082334 10.183060 9.164760 7.896097 32 H 7.982283 8.432865 8.146347 7.365780 6.854311 33 H 9.077838 10.047924 10.109732 9.213187 8.150527 34 H 5.174317 6.057495 5.889051 4.773846 3.597144 35 H 6.796324 8.068484 8.396100 7.547152 6.170819 36 H 2.925986 4.245393 5.259721 5.275305 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343124 9.149836 8.788603 7.530016 6.536119 42 H 11.939420 12.954799 12.814477 11.632912 10.497723 43 H 11.007518 12.181133 12.313535 11.296717 10.024924 44 H 7.008710 8.169693 8.492718 7.736819 6.502473 45 H 5.356009 6.449657 6.740580 6.029486 4.845859 46 H 6.431637 7.416985 7.286506 6.129569 4.898052 47 H 6.784133 7.936629 8.077164 7.109191 5.797247 48 H 7.829234 8.930208 8.920993 7.809495 6.527300 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554561 5.485342 6.280394 7.059702 7.113811 33 H 3.026860 3.487264 3.855176 3.856280 3.435110 34 H 3.200808 3.615167 5.001465 5.883197 5.640055 35 H 2.739970 4.020297 4.968253 5.018360 4.062289 36 H 7.287987 8.332386 9.610017 10.006607 9.160405 37 H 8.325718 9.172173 10.535252 11.145499 10.466505 38 H 10.066374 10.689636 12.075832 12.870029 12.364833 39 H 8.212256 8.300861 9.605836 10.714761 10.652803 40 H 5.947431 6.223847 7.576549 8.563061 8.369571 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950435 4.019815 45 H 3.456556 4.470874 5.687099 6.109395 5.412456 46 H 3.350330 3.701524 4.811680 5.527914 5.299266 47 H 4.010482 4.736432 5.665495 5.999402 5.443906 48 H 2.669619 3.181064 3.946564 4.291782 3.922664 31 32 33 34 35 31 C 0.000000 32 H 6.409414 0.000000 33 H 2.986493 4.162658 0.000000 34 H 4.436317 4.886852 4.869227 0.000000 35 H 2.792341 7.124763 4.744678 3.536188 0.000000 36 H 7.799146 8.818149 8.532593 5.316171 5.198978 37 H 9.084522 8.445262 9.245023 5.701578 6.801173 38 H 11.008122 9.197417 10.888884 7.080190 8.937891 39 H 9.483507 7.405325 9.496161 5.052352 8.091733 40 H 7.155476 6.468771 7.561468 2.809105 5.629085 41 H 3.371488 5.128959 4.060069 3.180575 4.515073 42 H 3.388359 7.822360 4.617677 6.935594 6.025900 43 H 2.133850 7.911397 3.967269 6.558013 4.529555 44 H 2.788525 5.163078 2.713096 3.618790 2.592114 45 H 4.095021 4.590950 3.806561 2.511067 3.091580 46 H 4.293515 7.293229 6.157290 2.655520 3.062374 47 H 4.447103 8.529561 6.765445 3.931323 2.517695 48 H 3.119448 7.773447 5.643882 3.749553 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309652 0.000000 38 H 4.711934 2.466507 0.000000 39 H 6.289451 4.958237 4.298490 0.000000 40 H 4.747402 4.295794 4.958643 2.481677 0.000000 41 H 8.267226 8.877223 10.190182 7.484681 5.566175 42 H 11.068918 12.228632 13.944420 11.701690 9.589302 43 H 9.644334 11.083476 13.086470 11.598470 9.273432 44 H 5.964853 7.004255 8.971412 8.267058 6.075245 45 H 4.824981 5.460599 7.270254 6.604294 4.538355 46 H 5.807142 6.867409 8.445309 6.357557 4.010947 47 H 5.388812 6.974135 8.871862 7.525300 5.128683 48 H 6.710658 8.108236 9.922736 8.075981 5.683234 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947206 4.492619 0.000000 45 H 4.550989 7.164390 6.059835 1.779224 0.000000 46 H 3.530337 6.492403 6.135808 4.755700 4.369862 47 H 4.901905 6.921629 6.028567 4.926379 4.844845 48 H 3.519739 5.195815 4.634691 4.446661 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722904 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925024204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3092 1478. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000004362 -0.000002121 2 9 -0.000001183 -0.000001831 -0.000000519 3 9 0.000001931 0.000004346 0.000001549 4 8 0.000000658 0.000001212 0.000000448 5 7 -0.000002755 0.000000916 0.000001384 6 7 -0.000003059 0.000002067 0.000001962 7 7 -0.000004049 0.000003156 0.000002789 8 7 0.000000803 -0.000001243 -0.000000963 9 7 0.000001223 0.000001461 0.000000384 10 6 -0.000003717 0.000003181 0.000002720 11 6 -0.000003424 0.000001951 0.000001975 12 6 -0.000002028 -0.000000285 0.000000498 13 6 0.000000089 -0.000000047 0.000000028 14 6 0.000000813 -0.000001557 -0.000001067 15 6 0.000002825 -0.000001202 -0.000001506 16 6 0.000000618 -0.000002154 -0.000001265 17 6 -0.000000013 -0.000003805 -0.000001904 18 6 0.000000399 -0.000002275 -0.000001222 19 6 0.000000919 0.000001040 -0.000000008 20 6 0.000000578 -0.000001437 -0.000000922 21 6 -0.000000154 -0.000002227 -0.000000951 22 6 0.000000038 -0.000001483 -0.000000728 23 6 0.000000966 0.000000047 -0.000000192 24 6 0.000001618 0.000000893 -0.000000004 25 6 0.000001544 0.000000105 -0.000000396 26 6 0.000000267 0.000000687 0.000000251 27 6 0.000000975 0.000002279 0.000000809 28 6 0.000001269 0.000002778 0.000000986 29 6 0.000000536 0.000001863 0.000000760 30 6 -0.000000224 0.000000288 0.000000174 31 6 -0.000000314 -0.000000350 0.000000005 32 1 -0.000004065 0.000004186 0.000003332 33 1 -0.000003470 0.000001266 0.000001715 34 1 0.000000757 0.000000902 0.000000195 35 1 0.000000342 -0.000002428 -0.000001287 36 1 -0.000000262 -0.000004855 -0.000002305 37 1 -0.000000883 -0.000003434 -0.000001416 38 1 -0.000000591 -0.000002078 -0.000000870 39 1 0.000002306 0.000002125 0.000000311 40 1 0.000002030 0.000000746 -0.000000264 41 1 0.000001507 0.000003029 0.000001025 42 1 0.000000739 0.000002359 0.000000919 43 1 -0.000000728 -0.000000516 -0.000000037 44 1 -0.000002585 -0.000001312 0.000000192 45 1 -0.000002184 -0.000000817 0.000000232 46 1 0.000003399 -0.000000189 -0.000001171 47 1 0.000003481 -0.000002242 -0.000002190 48 1 0.000003088 -0.000000756 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004855 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000042 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=-9.65D-12 R=-1.08D+00 Trust test=-1.08D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.36831336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 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=-4.804203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963151 7.935220 6.652529 2 9 0 -2.032132 10.792561 2.892815 3 9 0 2.331542 9.568303 -0.072457 4 8 0 1.107688 8.410909 4.417664 5 7 0 1.139584 11.153883 5.063904 6 7 0 2.169566 10.877959 5.888389 7 7 0 2.735983 12.511861 4.433108 8 7 0 -0.479088 7.355688 6.488463 9 7 0 3.707044 4.240105 12.055711 10 6 0 3.099812 11.716760 5.474190 11 6 0 1.497555 12.123470 4.200585 12 6 0 -0.086632 10.387404 5.130818 13 6 0 -0.046797 9.169972 4.171863 14 6 0 -1.327756 8.298848 4.358230 15 6 0 -1.293940 7.069431 3.440529 16 6 0 -1.458089 7.853063 5.791290 17 6 0 -2.195117 7.250844 8.028197 18 6 0 -0.874511 7.014119 7.766948 19 6 0 2.935985 4.712599 11.333137 20 6 0 0.108779 6.431314 8.698235 21 6 0 -0.140770 6.387427 10.075641 22 6 0 0.780820 5.822350 10.942779 23 6 0 1.975717 5.298418 10.436266 24 6 0 2.241144 5.346091 9.063880 25 6 0 1.310397 5.910232 8.204074 26 6 0 0.049445 9.668486 2.734891 27 6 0 1.164458 9.370398 1.952915 28 6 0 1.249247 9.868016 0.661424 29 6 0 0.262431 10.663461 0.101306 30 6 0 -0.854620 10.967636 0.872842 31 6 0 -0.938855 10.468355 2.161499 32 1 0 4.072579 11.761413 5.942270 33 1 0 0.829904 12.506526 3.440752 34 1 0 1.008737 8.009135 5.298381 35 1 0 -2.196730 8.914563 4.111025 36 1 0 -2.751912 7.043211 8.929654 37 1 0 -1.053408 6.814263 10.477934 38 1 0 0.587621 5.791349 12.009053 39 1 0 3.170247 4.940140 8.680013 40 1 0 1.505423 5.945583 7.138530 41 1 0 1.961439 8.760589 2.358358 42 1 0 0.373065 11.032114 -0.911288 43 1 0 -1.659552 11.585366 0.492308 44 1 0 -0.930286 11.037362 4.891338 45 1 0 -0.179734 10.045078 6.163219 46 1 0 -0.401016 6.477166 3.649900 47 1 0 -2.177294 6.448386 3.604686 48 1 0 -1.274181 7.375582 2.392164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813173 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668257 4.225624 4.795682 0.000000 5 N 5.451234 3.860565 5.506091 2.818254 0.000000 6 N 5.965601 5.160912 6.105172 3.062182 1.347877 7 N 7.638821 5.297491 5.397056 4.412413 2.188721 8 N 2.556041 5.210827 7.472681 2.814170 4.367579 9 N 9.345574 12.642447 13.318188 9.082511 10.162556 10 C 7.242102 5.818460 5.997616 4.001682 2.080302 11 C 6.591764 3.992527 5.048098 3.739282 1.346685 12 C 4.074699 2.992954 5.795908 2.416924 1.447609 13 C 4.022864 2.865364 4.881538 1.403364 2.477730 14 C 2.840872 2.976943 5.884977 2.438744 3.838876 15 C 3.721935 3.834920 5.632898 2.919276 5.023956 16 C 1.735999 4.167893 7.189359 2.963318 4.262911 17 C 1.717763 6.240390 9.564614 5.028938 5.927982 18 C 2.540231 6.274861 8.846406 4.134953 5.338602 19 C 8.191043 11.527669 12.410914 8.052573 9.166269 20 C 3.985398 7.570130 9.576346 4.820778 6.047609 21 C 4.698850 8.635707 10.918525 6.137249 7.033912 22 C 6.073531 9.870036 11.737645 7.027418 7.944503 23 C 6.757352 10.156383 11.348647 6.831153 7.990486 24 C 6.293082 9.273994 10.065182 5.680242 7.137485 25 C 4.977055 7.951044 9.106326 4.542177 6.114387 26 C 5.237159 2.370959 3.619282 2.352255 2.969699 27 C 6.417419 3.622727 2.345928 2.645531 3.586042 28 C 7.574519 4.074474 1.341555 4.031444 4.587735 29 C 7.795267 3.615827 2.347506 4.941599 5.063328 30 C 6.859025 2.344670 3.606016 4.790957 4.645056 31 C 5.539305 1.354691 4.061545 3.675827 3.635081 32 H 8.040256 6.892412 6.634597 4.726615 3.121391 33 H 6.752749 3.380704 4.819825 4.219669 2.135455 34 H 4.197031 4.772954 5.746888 0.973076 3.156191 35 H 2.829445 2.244549 6.199527 3.356616 4.129591 36 H 2.454710 7.142768 10.642161 6.093042 6.854589 37 H 4.420112 8.620834 11.417240 6.629214 7.276897 38 H 6.774696 10.722920 12.777696 8.047468 8.791844 39 H 7.120376 9.736900 9.936249 5.870946 7.470638 40 H 4.915588 7.350754 8.112022 3.693120 5.618212 41 H 6.585797 4.512556 2.588095 2.256526 3.704495 42 H 8.827934 4.507057 2.584959 5.983989 6.025388 43 H 7.278136 2.555346 4.507364 5.757015 5.377809 44 H 4.105803 2.295230 6.118571 3.357969 2.080316 45 H 3.526801 3.832185 6.739249 2.715681 2.044148 46 H 4.207878 4.675078 5.556792 2.570021 5.122943 47 H 3.481034 4.404508 6.601883 3.911973 5.939083 48 H 4.616982 3.535660 4.887087 3.293607 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447679 6.414614 0.000000 9 N 9.190256 11.290216 7.630518 0.000000 10 C 1.319282 1.359562 5.732034 9.979255 0.000000 11 C 2.202630 1.318566 5.645639 11.346025 2.086793 12 C 2.430018 3.601009 3.344925 10.006768 3.469656 13 C 3.282674 4.356643 2.974077 10.027461 4.252450 14 C 4.607001 5.853978 2.479452 10.053548 5.703581 15 C 5.700244 6.844380 3.167938 10.355495 6.711073 16 C 4.724332 6.413993 1.300721 8.886789 5.983575 17 C 6.065080 8.057215 2.307928 7.753768 7.382657 18 C 5.265420 7.373963 1.381142 6.861435 6.570146 19 C 8.261014 10.415320 6.489955 1.157538 9.133038 20 C 5.649312 7.878233 2.466404 5.387165 6.875804 21 C 6.560153 8.810368 3.730929 4.830874 7.750904 22 C 7.282489 9.536668 4.876415 3.507835 8.368229 23 C 7.200837 9.415396 5.083658 2.596174 8.190294 24 C 6.378905 8.546179 4.250990 3.510430 7.362650 25 C 5.547872 7.735243 2.869655 4.834082 6.661085 26 C 3.987768 4.264529 4.440460 11.389602 4.583004 27 C 4.332545 4.299981 5.227953 11.612542 4.652997 28 C 5.402605 4.840031 6.576725 12.943876 5.477696 29 C 6.097008 5.319731 7.230974 14.001166 6.166688 30 C 5.857428 5.287018 6.687480 13.824797 6.113192 31 C 4.870295 4.779180 5.350019 12.580577 5.370593 32 H 2.098774 2.151100 6.358177 9.699374 1.080449 33 H 3.230766 2.148938 6.126429 12.281253 3.148186 34 H 3.150522 4.899655 2.014176 8.194385 4.260281 35 H 5.106710 6.113587 3.321536 10.946376 6.145232 36 H 6.940859 8.957793 3.350043 7.703749 8.247725 37 H 6.925685 9.130281 4.066801 5.637160 8.143781 38 H 8.114104 10.352569 5.836261 3.484155 9.172025 39 H 6.637185 8.692281 4.894426 3.489059 7.496989 40 H 5.131498 7.207606 2.519775 5.651058 6.214386 41 H 4.121613 4.356207 4.998768 10.840690 4.443337 42 H 7.034685 6.027901 8.306539 15.012990 6.976977 43 H 6.654342 5.975703 7.432197 14.712767 6.891150 44 H 3.260154 3.978146 4.038454 10.910352 4.128315 45 H 2.507675 4.192817 2.725475 9.139268 3.744957 46 H 5.566481 6.846292 2.972429 9.619680 6.560272 47 H 6.612988 7.848076 3.467459 10.531940 7.687565 48 H 6.029065 6.828486 4.172797 11.314943 6.890321 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333017 1.550266 0.000000 14 C 4.757622 2.549382 1.560270 0.000000 15 C 5.823524 3.914539 2.549997 1.534531 0.000000 16 C 5.431625 2.956350 2.519631 1.506444 2.483365 17 C 7.213107 4.762197 4.813485 3.913986 4.678860 18 C 6.667166 4.353044 4.272873 3.670874 4.347054 19 C 10.385730 8.933554 8.947011 8.926926 9.259600 20 C 7.386352 5.330601 5.292683 4.938316 5.478895 21 C 8.372728 6.360348 6.527326 6.144205 6.769021 22 C 9.256079 7.441175 7.598475 7.344074 7.883121 23 C 9.257089 7.635369 7.636900 7.540427 7.922594 24 C 8.374809 6.804584 6.617293 6.602951 6.862128 25 C 7.393732 5.607287 5.359721 5.239834 5.551367 26 C 3.205032 2.505160 1.524030 2.531367 3.009601 27 C 3.569647 3.563509 2.535950 3.625588 3.681191 28 C 4.204092 4.693593 3.806596 4.771750 4.692899 29 C 4.523410 5.049162 4.346903 5.122644 5.146819 30 C 4.235866 4.365413 3.842878 4.415225 4.688498 31 C 3.582370 3.090258 2.554042 3.111853 3.648930 32 H 3.129744 4.454817 5.178723 6.607735 7.554663 33 H 1.081590 2.861300 3.526433 4.816827 5.837184 34 H 4.286240 2.623752 1.931512 2.535156 3.104348 35 H 4.894164 2.767987 2.165905 1.093312 2.160812 36 H 8.138249 5.720009 5.871740 4.950027 5.679512 37 H 8.608147 6.503357 6.806553 6.303177 7.046137 38 H 10.094350 8.299907 8.557986 8.275948 8.865290 39 H 8.629217 7.271639 6.968807 7.084543 7.205209 40 H 6.840897 5.127897 4.648353 4.614632 4.772283 41 H 3.862377 3.811516 2.736678 3.877047 3.824736 42 H 5.346661 6.093768 5.429759 6.175059 6.117195 43 H 4.899817 5.042317 4.687668 5.084943 5.405493 44 H 2.747941 1.091580 2.187543 2.818092 4.240468 45 H 3.314354 1.091654 2.179216 2.761387 4.184372 46 H 5.982355 4.193080 2.765704 2.163124 1.091755 47 H 6.787208 4.713365 3.502533 2.171118 1.092226 48 H 5.787516 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610108 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715833 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538870 4.937726 3.764526 2.456348 2.420410 25 C 4.154592 3.757233 2.486659 3.723963 1.399860 26 C 3.861347 6.237158 5.763763 10.335510 6.785593 27 C 4.890111 7.258671 6.596395 10.621769 7.433170 28 C 6.140459 8.542984 7.946291 11.971169 8.814869 29 C 6.575291 8.973355 8.565769 12.989021 9.583416 30 C 5.852852 8.173774 7.947288 12.763696 9.096325 31 C 4.503859 6.807989 6.584599 11.500525 7.753977 32 H 6.773942 7.998771 7.095066 8.946456 7.191454 33 H 5.693388 7.603788 7.196356 11.290289 8.066558 34 H 2.520426 4.276865 3.260445 7.141408 3.854666 35 H 2.120299 4.255843 4.327323 9.806129 5.703016 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817417 2.737757 2.724224 4.589512 2.159782 38 H 6.862665 5.071584 4.650640 2.671212 3.405930 39 H 6.184766 5.878039 4.636286 2.673148 3.405366 40 H 3.773055 4.023582 2.683425 4.600161 2.149239 41 H 4.929686 7.190505 6.351820 9.893565 7.003707 42 H 7.640946 10.040316 9.644299 14.015376 10.657398 43 H 6.484589 8.710025 8.627455 13.633689 9.850304 44 H 3.350859 5.077145 4.945577 9.820767 6.065295 45 H 2.564654 3.917608 3.498767 8.054259 4.423668 46 H 2.756093 4.794462 4.178828 8.560456 5.074217 47 H 2.696593 4.495744 4.397922 9.428019 5.583069 48 H 3.437422 5.712140 5.401730 10.235134 6.524626 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042894 9.093795 9.061965 7.971370 6.754735 27 C 8.751024 9.672305 9.444915 8.241366 7.146400 28 C 10.132824 11.058621 10.814644 9.593380 8.518179 29 C 10.859760 11.884553 11.769896 10.607424 9.452315 30 C 10.304339 11.425947 11.472137 10.405701 9.165784 31 C 8.940054 10.082337 10.183063 9.164761 7.896097 32 H 7.982280 8.432867 8.146358 7.365797 6.854323 33 H 9.077848 10.047936 10.109745 9.213197 8.150534 34 H 5.174312 6.057491 5.889049 4.773846 3.597144 35 H 6.796325 8.068485 8.396101 7.547151 6.170818 36 H 2.925987 4.245394 5.259721 5.275305 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343119 9.149830 8.788597 7.530010 6.536114 42 H 11.939420 12.954798 12.814475 11.632908 10.497719 43 H 11.007522 12.181138 12.313538 11.296718 10.024923 44 H 7.008725 8.169711 8.492736 7.736837 6.502488 45 H 5.356022 6.449673 6.740600 6.029508 4.845878 46 H 6.431635 7.416981 7.286500 6.129561 4.898045 47 H 6.784129 7.936622 8.077154 7.109180 5.797238 48 H 7.829232 8.930205 8.920988 7.809490 6.527296 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554569 5.485351 6.280405 7.059716 7.113823 33 H 3.026851 3.487247 3.855159 3.856269 3.435109 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739972 4.020300 4.968256 5.018362 4.062289 36 H 7.287987 8.332385 9.610017 10.006607 9.160406 37 H 8.325719 9.172171 10.535251 11.145500 10.466509 38 H 10.066375 10.689633 12.075829 12.870029 12.364837 39 H 8.212256 8.300857 9.605830 10.714757 10.652801 40 H 5.947430 6.223843 7.576544 8.563056 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975054 4.899990 4.950432 4.019813 45 H 3.456556 4.470873 5.687098 6.109394 5.412455 46 H 3.350326 3.701521 4.811676 5.527906 5.299257 47 H 4.010481 4.736434 5.665496 5.999399 5.443901 48 H 2.669617 3.181068 3.946565 4.291778 3.922655 31 32 33 34 35 31 C 0.000000 32 H 6.409423 0.000000 33 H 2.986493 4.162658 0.000000 34 H 4.436318 4.886852 4.869220 0.000000 35 H 2.792341 7.124763 4.744679 3.536189 0.000000 36 H 7.799148 8.818139 8.532600 5.316166 5.198978 37 H 9.084526 8.445253 9.245034 5.701572 6.801175 38 H 11.008126 9.197416 10.888898 7.080185 8.937893 39 H 9.483507 7.405350 9.496171 5.052355 8.091732 40 H 7.155474 6.468787 7.561472 2.809109 5.629083 41 H 3.371488 5.128965 4.060049 3.180576 4.515077 42 H 3.388359 7.822374 4.617667 6.935595 6.025902 43 H 2.133850 7.911410 3.967273 6.558013 4.529554 44 H 2.788523 5.163077 2.713100 3.618792 2.592112 45 H 4.095020 4.590947 3.806563 2.511070 3.091575 46 H 4.293507 7.293236 6.157280 2.655527 3.062373 47 H 4.447097 8.529565 6.765440 3.931327 2.517695 48 H 3.119438 7.773456 5.643873 3.749560 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711936 2.466506 0.000000 39 H 6.289451 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267224 8.877218 10.190175 7.484676 5.566171 42 H 11.068919 12.228633 13.944420 11.701685 9.589296 43 H 9.644337 11.083482 13.086476 11.598470 9.273429 44 H 5.964861 7.004269 8.971431 8.267076 6.075259 45 H 4.824983 5.460608 7.270270 6.604318 4.538375 46 H 5.807144 6.867409 8.445305 6.357547 4.010939 47 H 5.388811 6.974133 8.871856 7.525287 5.128672 48 H 6.710658 8.108236 9.922734 8.075974 5.683229 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947202 4.492617 0.000000 45 H 4.550989 7.164389 6.059833 1.779224 0.000000 46 H 3.530339 6.492395 6.135798 4.755700 4.369867 47 H 4.901911 6.921626 6.028559 4.926379 4.844846 48 H 3.519748 5.195810 4.634679 4.446658 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722904 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922571181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000006 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3478 3338. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2332 2299. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 -0.000004257 -0.000002123 2 9 -0.000001180 -0.000001794 -0.000000563 3 9 0.000001991 0.000004303 0.000001490 4 8 0.000000740 0.000001301 0.000000304 5 7 -0.000002778 0.000001055 0.000001401 6 7 -0.000002958 0.000001870 0.000001878 7 7 -0.000004060 0.000003334 0.000002971 8 7 0.000000806 -0.000001295 -0.000000781 9 7 0.000001236 0.000001594 0.000000442 10 6 -0.000003712 0.000003132 0.000002581 11 6 -0.000003512 0.000001837 0.000001995 12 6 -0.000002068 -0.000000386 0.000000461 13 6 0.000000001 -0.000000019 0.000000068 14 6 0.000000874 -0.000001483 -0.000001041 15 6 0.000002822 -0.000001168 -0.000001464 16 6 0.000000609 -0.000002196 -0.000001286 17 6 0.000000025 -0.000003961 -0.000001960 18 6 0.000000451 -0.000002221 -0.000001249 19 6 0.000001151 0.000000747 0.000000134 20 6 0.000000548 -0.000001455 -0.000000864 21 6 -0.000000205 -0.000002186 -0.000001086 22 6 -0.000000090 -0.000001459 -0.000000652 23 6 0.000000852 0.000000158 -0.000000215 24 6 0.000001688 0.000000919 -0.000000207 25 6 0.000001425 0.000000122 -0.000000433 26 6 0.000000256 0.000000674 0.000000264 27 6 0.000001018 0.000002221 0.000000773 28 6 0.000001138 0.000002842 0.000001041 29 6 0.000000579 0.000001850 0.000000751 30 6 -0.000000193 0.000000308 0.000000200 31 6 -0.000000349 -0.000000238 -0.000000049 32 1 -0.000004043 0.000004140 0.000003295 33 1 -0.000003493 0.000001330 0.000001757 34 1 0.000000662 0.000000825 0.000000202 35 1 0.000000341 -0.000002457 -0.000001292 36 1 -0.000000257 -0.000004845 -0.000002300 37 1 -0.000000884 -0.000003441 -0.000001426 38 1 -0.000000576 -0.000002081 -0.000000823 39 1 0.000002358 0.000002137 0.000000326 40 1 0.000002048 0.000000763 -0.000000248 41 1 0.000001500 0.000002980 0.000001015 42 1 0.000000736 0.000002366 0.000000940 43 1 -0.000000698 -0.000000501 -0.000000022 44 1 -0.000002560 -0.000001293 0.000000205 45 1 -0.000002194 -0.000000854 0.000000270 46 1 0.000003447 -0.000000213 -0.000001153 47 1 0.000003485 -0.000002243 -0.000002195 48 1 0.000003082 -0.000000762 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004845 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000082 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= -1.14D-11 DEPred=-4.80D-12 R= 2.37D+00 Trust test= 2.37D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.66733353D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 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2.09316 A59 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000053 0.000004 NO Predicted change in Energy=-5.832770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963180 7.935132 6.652491 2 9 0 -2.032112 10.792597 2.892851 3 9 0 2.331520 9.568310 -0.072470 4 8 0 1.107678 8.410861 4.417635 5 7 0 1.139615 11.153838 5.063909 6 7 0 2.169630 10.877870 5.888337 7 7 0 2.735989 12.511848 4.433118 8 7 0 -0.479093 7.355687 6.488457 9 7 0 3.707064 4.240231 12.055758 10 6 0 3.099861 11.716689 5.474141 11 6 0 1.497552 12.123470 4.200626 12 6 0 -0.086603 10.387365 5.130835 13 6 0 -0.046796 9.169948 4.171858 14 6 0 -1.327766 8.298842 4.358220 15 6 0 -1.293974 7.069436 3.440502 16 6 0 -1.458101 7.853038 5.791275 17 6 0 -2.195144 7.250765 8.028163 18 6 0 -0.874526 7.014090 7.766932 19 6 0 2.935998 4.712695 11.333172 20 6 0 0.108770 6.431314 8.698231 21 6 0 -0.140791 6.387428 10.075635 22 6 0 0.780805 5.822382 10.942785 23 6 0 1.975722 5.298479 10.436288 24 6 0 2.241162 5.346152 9.063903 25 6 0 1.310408 5.910262 8.204085 26 6 0 0.049444 9.668488 2.734894 27 6 0 1.164447 9.370393 1.952906 28 6 0 1.249236 9.868031 0.661423 29 6 0 0.262430 10.663503 0.101325 30 6 0 -0.854610 10.967685 0.872873 31 6 0 -0.938845 10.468384 2.161522 32 1 0 4.072648 11.761316 5.942182 33 1 0 0.829869 12.506568 3.440842 34 1 0 1.008736 8.009093 5.298356 35 1 0 -2.196733 8.914573 4.111028 36 1 0 -2.751945 7.043102 8.929609 37 1 0 -1.053444 6.814243 10.477916 38 1 0 0.587597 5.791381 12.009058 39 1 0 3.170280 4.940226 8.680049 40 1 0 1.505445 5.945613 7.138543 41 1 0 1.961419 8.760562 2.358333 42 1 0 0.373064 11.032171 -0.911264 43 1 0 -1.659533 11.585436 0.492355 44 1 0 -0.930256 11.037332 4.891382 45 1 0 -0.179690 10.045021 6.163232 46 1 0 -0.401057 6.477156 3.649860 47 1 0 -2.177336 6.448402 3.604656 48 1 0 -1.274217 7.375601 2.392142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813200 0.000000 3 F 8.713566 5.416022 0.000000 4 O 4.668274 4.225626 4.795678 0.000000 5 N 5.451292 3.860549 5.506081 2.818264 0.000000 6 N 5.965683 5.160896 6.105111 3.062163 1.347877 7 N 7.638879 5.297455 5.397067 4.412452 2.188721 8 N 2.556042 5.210815 7.472685 2.814167 4.367551 9 N 9.345573 12.642409 13.318201 9.082504 10.162466 10 C 7.242179 5.818432 5.997564 4.001687 2.080302 11 C 6.591809 3.992496 5.048138 3.739326 1.346685 12 C 4.074748 2.992957 5.795909 2.416925 1.447609 13 C 4.022885 2.865367 4.881537 1.403364 2.477730 14 C 2.840870 2.976949 5.884976 2.438743 3.838876 15 C 3.721901 3.834931 5.632900 2.919271 5.023957 16 C 1.735999 4.167896 7.189360 2.963322 4.262918 17 C 1.717763 6.240399 9.564620 5.028953 5.928018 18 C 2.540231 6.274854 8.846412 4.134959 5.338596 19 C 8.191043 11.527634 12.410925 8.052567 9.166187 20 C 3.985398 7.570113 9.576354 4.820780 6.047576 21 C 4.698848 8.635681 10.918533 6.137256 7.033882 22 C 6.073530 9.870005 11.737655 7.027422 7.944455 23 C 6.757352 10.156353 11.348658 6.831149 7.990416 24 C 6.293083 9.273970 10.065193 5.680232 7.137407 25 C 4.977057 7.951028 9.106336 4.542169 6.114325 26 C 5.237174 2.370959 3.619282 2.352254 2.969688 27 C 6.417428 3.622727 2.345928 2.645527 3.586033 28 C 7.574526 4.074474 1.341556 4.031441 4.587723 29 C 7.795277 3.615827 2.347507 4.941596 5.063311 30 C 6.859040 2.344670 3.606016 4.790956 4.645036 31 C 5.539323 1.354691 4.061545 3.675827 3.635064 32 H 8.040342 6.892382 6.634519 4.726610 3.121390 33 H 6.752773 3.380669 4.819925 4.219729 2.135455 34 H 4.197055 4.772956 5.746885 0.973076 3.156187 35 H 2.829449 2.244556 6.199525 3.356615 4.129589 36 H 2.454710 7.142781 10.642167 6.093058 6.854635 37 H 4.420108 8.620806 11.417247 6.629226 7.276886 38 H 6.774694 10.722885 12.777706 8.047475 8.791801 39 H 7.120378 9.736878 9.936260 5.870929 7.470545 40 H 4.915591 7.350745 8.112031 3.693102 5.618144 41 H 6.585803 4.512557 2.588095 2.256522 3.704494 42 H 8.827942 4.507056 2.584959 5.983986 6.025371 43 H 7.278152 2.555345 4.507364 5.757014 5.377788 44 H 4.105841 2.295235 6.118581 3.357970 2.080314 45 H 3.526871 3.832196 6.739245 2.715678 2.044151 46 H 4.207845 4.675087 5.556794 2.570015 5.122945 47 H 3.480979 4.404519 6.601884 3.911969 5.939084 48 H 4.616952 3.535672 4.887088 3.293602 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447657 6.414606 0.000000 9 N 9.190159 11.290140 7.630519 0.000000 10 C 1.319282 1.359562 5.732023 9.979169 0.000000 11 C 2.202630 1.318566 5.645622 11.345946 2.086793 12 C 2.430019 3.601009 3.344884 10.006683 3.469657 13 C 3.282658 4.356655 2.974063 10.027435 4.252444 14 C 4.606998 5.853985 2.479455 10.053553 5.703582 15 C 5.700230 6.844394 3.167964 10.355550 6.711068 16 C 4.724348 6.414008 1.300721 8.886791 5.983594 17 C 6.065146 8.057259 2.307928 7.753767 7.382722 18 C 5.265435 7.373973 1.381142 6.861435 6.570166 19 C 8.260928 10.415255 6.489956 1.157538 9.132964 20 C 5.649293 7.878221 2.466405 5.387165 6.875796 21 C 6.560150 8.810356 3.730927 4.830873 7.750910 22 C 7.282461 9.536638 4.876414 3.507834 8.368211 23 C 7.200767 9.415346 5.083659 2.596174 8.190239 24 C 6.378812 8.546123 4.250993 3.510431 7.362575 25 C 5.547800 7.735206 2.869660 4.834082 6.661032 26 C 3.987731 4.264526 4.440454 11.389585 4.582973 27 C 4.332494 4.299993 5.227953 11.612540 4.652959 28 C 5.402549 4.840030 6.576726 12.943876 5.477646 29 C 6.096956 5.319709 7.230972 14.001157 6.166633 30 C 5.857386 5.286982 6.687475 13.824775 6.113142 31 C 4.870262 4.779153 5.350011 12.580551 5.370555 32 H 2.098774 2.151100 6.358170 9.699287 1.080449 33 H 3.230766 2.148938 6.126411 12.281179 3.148186 34 H 3.150497 4.899678 2.014179 8.194375 4.260279 35 H 5.106710 6.113581 3.321532 10.946370 6.145229 36 H 6.940942 8.957848 3.350043 7.703745 8.247807 37 H 6.925713 9.130284 4.066795 5.637159 8.143813 38 H 8.114087 10.352542 5.836258 3.484153 9.172016 39 H 6.637060 8.692208 4.894431 3.489061 7.496884 40 H 5.131404 7.207565 2.519784 5.651059 6.214315 41 H 4.121562 4.356241 4.998770 10.840697 4.443309 42 H 7.034631 6.027875 8.306538 15.012983 6.976918 43 H 6.654304 5.975656 7.432190 14.712739 6.891099 44 H 3.260160 3.978135 4.038404 10.910253 4.128314 45 H 2.507691 4.192817 2.725423 9.139163 3.744967 46 H 5.566462 6.846318 2.972463 9.619751 6.560270 47 H 6.612980 7.848088 3.467492 10.532014 7.687564 48 H 6.029043 6.828497 4.172819 11.314998 6.890307 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333036 1.550266 0.000000 14 C 4.757629 2.549382 1.560270 0.000000 15 C 5.823544 3.914539 2.549997 1.534531 0.000000 16 C 5.431633 2.956349 2.519632 1.506445 2.483365 17 C 7.213133 4.762217 4.813496 3.913986 4.678847 18 C 6.667162 4.353023 4.272870 3.670876 4.347067 19 C 10.385660 8.933475 8.946987 8.926931 9.259651 20 C 7.386325 5.330555 5.292671 4.938319 5.478923 21 C 8.372698 6.360304 6.527314 6.144204 6.769043 22 C 9.256033 7.441117 7.598459 7.344074 7.883153 23 C 9.257031 7.635297 7.636879 7.540432 7.922639 24 C 8.374751 6.804508 6.617270 6.602960 6.862181 25 C 7.393691 5.607223 5.359702 5.239843 5.551415 26 C 3.205046 2.505160 1.524031 2.531368 3.009605 27 C 3.569683 3.563509 2.535949 3.625588 3.681193 28 C 4.204120 4.693594 3.806596 4.771751 4.692903 29 C 4.523417 5.049163 4.346903 5.122646 5.146826 30 C 4.235852 4.365415 3.842879 4.415228 4.688507 31 C 3.582358 3.090259 2.554044 3.111857 3.648938 32 H 3.129744 4.454817 5.178712 6.607733 7.554652 33 H 1.081590 2.861297 3.526465 4.816838 5.837217 34 H 4.286263 2.623739 1.931510 2.535163 3.104360 35 H 4.894158 2.767990 2.165905 1.093312 2.160812 36 H 8.138282 5.720037 5.871754 4.950027 5.679495 37 H 8.608126 6.503326 6.806544 6.303171 7.046146 38 H 10.094304 8.299852 8.557970 8.275946 8.865318 39 H 8.629151 7.271556 6.968781 7.084556 7.205272 40 H 6.840857 5.127832 4.648333 4.614647 4.772340 41 H 3.862430 3.811516 2.736677 3.877045 3.824733 42 H 5.346665 6.093770 5.429759 6.175060 6.117201 43 H 4.899789 5.042319 4.687670 5.084947 5.405503 44 H 2.747925 1.091580 2.187542 2.818085 4.240464 45 H 3.314350 1.091653 2.179216 2.761392 4.184375 46 H 5.982385 4.193078 2.765703 2.163124 1.091755 47 H 6.787222 4.713366 3.502532 2.171119 1.092226 48 H 5.787536 4.240470 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316095 5.196788 4.265289 1.438637 2.790997 24 C 5.538873 4.937724 3.764527 2.456348 2.420411 25 C 4.154596 3.757232 2.486659 3.723963 1.399860 26 C 3.861349 6.237167 5.763762 10.335495 6.785587 27 C 4.890113 7.258679 6.596398 10.621767 7.433172 28 C 6.140461 8.542991 7.946295 11.971169 8.814872 29 C 6.575293 8.973361 8.565770 12.989013 9.583414 30 C 5.852854 8.173781 7.947286 12.763677 9.096317 31 C 4.503862 6.807997 6.584596 11.500501 7.753966 32 H 6.773965 7.998850 7.095097 8.946385 7.191457 33 H 5.693390 7.603794 7.196341 11.290222 8.066525 34 H 2.520438 4.276886 3.260456 7.141399 3.854669 35 H 2.120298 4.255843 4.327320 9.806124 5.703012 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817410 2.737758 2.724222 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671213 3.405930 39 H 6.184772 5.878037 4.636286 2.673148 3.405366 40 H 3.773063 4.023581 2.683426 4.600161 2.149240 41 H 4.929687 7.190513 6.351826 9.893572 7.003714 42 H 7.640948 10.040322 9.644301 14.015371 10.657398 43 H 6.484591 8.710031 8.627451 13.633664 9.850293 44 H 3.350845 5.077148 4.945541 9.820673 6.065236 45 H 2.564659 3.917638 3.498742 8.054160 4.423608 46 H 2.756094 4.794450 4.178845 8.560522 5.074256 47 H 2.696592 4.495722 4.397938 9.428087 5.583107 48 H 3.437422 5.712129 5.401741 10.235184 6.524653 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398632 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042885 9.093783 9.061952 7.971359 6.754727 27 C 8.751026 9.672306 9.444915 8.241366 7.146401 28 C 10.132826 11.058622 10.814646 9.593382 8.518182 29 C 10.859754 11.884546 11.769889 10.607422 9.452316 30 C 10.304324 11.425929 11.472121 10.405691 9.165778 31 C 8.940037 10.082317 10.183043 9.164746 7.896086 32 H 7.982303 8.432864 8.146308 7.365718 6.854269 33 H 9.077804 10.047881 10.109687 9.213149 8.150500 34 H 5.174321 6.057495 5.889043 4.773832 3.597132 35 H 6.796314 8.068475 8.396096 7.547152 6.170821 36 H 2.925988 4.245393 5.259717 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407018 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343129 9.149840 8.788604 7.530014 6.536118 42 H 11.939415 12.954792 12.814470 11.632908 10.497721 43 H 11.007502 12.181114 12.313517 11.296704 10.024915 44 H 7.008662 8.169635 8.492651 7.736754 6.502417 45 H 5.355968 6.449602 6.740509 6.029410 4.845793 46 H 6.431669 7.417026 7.286560 6.129629 4.898106 47 H 6.784158 7.936665 8.077215 7.109252 5.797301 48 H 7.829253 8.930236 8.921032 7.809542 6.527341 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554529 5.485296 6.280335 7.059644 7.113762 33 H 3.026900 3.487332 3.855245 3.856325 3.435126 34 H 3.200807 3.615165 5.001464 5.883196 5.640055 35 H 2.739971 4.020298 4.968255 5.018362 4.062291 36 H 7.287998 8.332394 9.610025 10.006616 9.160416 37 H 8.325710 9.172172 10.535250 11.145491 10.466492 38 H 10.066363 10.689634 12.075829 12.870019 12.364816 39 H 8.212243 8.300855 9.605834 10.714756 10.652792 40 H 5.947424 6.223843 7.576549 8.563060 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735687 3.975061 4.900000 4.950443 4.019823 45 H 3.456556 4.470870 5.687096 6.109395 5.412460 46 H 3.350331 3.701524 4.811680 5.527913 5.299266 47 H 4.010485 4.736436 5.665499 5.999405 5.443910 48 H 2.669623 3.181070 3.946570 4.291786 3.922667 31 32 33 34 35 31 C 0.000000 32 H 6.409378 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886844 4.869253 0.000000 35 H 2.792343 7.124760 4.744670 3.536195 0.000000 36 H 7.799159 8.818239 8.532609 5.316188 5.198979 37 H 9.084508 8.445308 9.244990 5.701587 6.801158 38 H 11.008103 9.197428 10.888836 7.080192 8.937879 39 H 9.483493 7.405231 9.496122 5.052333 8.091737 40 H 7.155469 6.468710 7.561449 2.809084 5.629093 41 H 3.371487 5.128917 4.060146 3.180573 4.515073 42 H 3.388359 7.822295 4.617720 6.935594 6.025902 43 H 2.133850 7.911349 3.967263 6.558013 4.529557 44 H 2.788531 5.163079 2.713072 3.618778 2.592107 45 H 4.095026 4.590960 3.806551 2.511050 3.091588 46 H 4.293515 7.293225 6.157327 2.655539 3.062373 47 H 4.447106 8.529560 6.765463 3.931340 2.517695 48 H 3.119450 7.773432 5.643914 3.749569 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309661 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289445 4.958238 4.298491 0.000000 40 H 4.747396 4.295794 4.958644 2.481677 0.000000 41 H 8.267233 8.877228 10.190187 7.484678 5.566170 42 H 11.068926 12.228624 13.944411 11.701687 9.589303 43 H 9.644346 11.083458 13.086447 11.598459 9.273429 44 H 5.964873 7.004215 8.971354 8.266989 6.075193 45 H 4.825024 5.460574 7.270203 6.604211 4.538288 46 H 5.807126 6.867429 8.445348 6.357625 4.011009 47 H 5.388782 6.974143 8.871894 7.525371 5.128745 48 H 6.710641 8.108243 9.922760 8.076037 5.683283 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467864 5.947215 4.492627 0.000000 45 H 4.550983 7.164391 6.059840 1.779223 0.000000 46 H 3.530337 6.492402 6.135807 4.755695 4.369863 47 H 4.901908 6.921633 6.028570 4.926373 4.844850 48 H 3.519745 5.195818 4.634692 4.446660 4.748149 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927891190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000075 -0.000023 0.000019 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1631 132. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000130 -0.000004262 -0.000002061 2 9 -0.000001044 -0.000001895 -0.000000394 3 9 0.000001935 0.000004352 0.000001536 4 8 0.000000791 0.000001182 0.000000556 5 7 -0.000003054 0.000001456 0.000001440 6 7 -0.000002753 0.000001827 0.000001685 7 7 -0.000003956 0.000002701 0.000002482 8 7 0.000000640 -0.000001389 -0.000000947 9 7 0.000001089 0.000001505 0.000000243 10 6 -0.000003876 0.000003559 0.000003258 11 6 -0.000003475 0.000001786 0.000002083 12 6 -0.000001864 -0.000000518 0.000000315 13 6 -0.000000048 0.000000213 -0.000000153 14 6 0.000000972 -0.000001723 -0.000001061 15 6 0.000002969 -0.000001082 -0.000001424 16 6 0.000000578 -0.000002260 -0.000001214 17 6 0.000000068 -0.000003846 -0.000001863 18 6 0.000000449 -0.000002257 -0.000001207 19 6 0.000001205 0.000000943 0.000000307 20 6 0.000000660 -0.000001439 -0.000000924 21 6 -0.000000070 -0.000002299 -0.000001216 22 6 0.000000115 -0.000001488 -0.000000852 23 6 0.000000819 0.000000091 -0.000000372 24 6 0.000001560 0.000000923 0.000000113 25 6 0.000001297 0.000000260 -0.000000242 26 6 0.000000056 0.000000600 0.000000289 27 6 0.000001140 0.000002226 0.000000680 28 6 0.000001108 0.000002796 0.000001030 29 6 0.000000687 0.000001875 0.000000711 30 6 -0.000000200 0.000000246 0.000000198 31 6 -0.000000534 -0.000000299 0.000000058 32 1 -0.000004005 0.000004192 0.000003327 33 1 -0.000003487 0.000001343 0.000001731 34 1 0.000000689 0.000000854 0.000000302 35 1 0.000000279 -0.000002349 -0.000001379 36 1 -0.000000309 -0.000004855 -0.000002329 37 1 -0.000000914 -0.000003445 -0.000001397 38 1 -0.000000555 -0.000002099 -0.000000868 39 1 0.000002272 0.000002123 0.000000350 40 1 0.000002026 0.000000731 -0.000000296 41 1 0.000001495 0.000003074 0.000000987 42 1 0.000000725 0.000002355 0.000000946 43 1 -0.000000707 -0.000000530 -0.000000041 44 1 -0.000002690 -0.000001143 0.000000081 45 1 -0.000002080 -0.000000877 0.000000259 46 1 0.000003338 -0.000000165 -0.000001195 47 1 0.000003411 -0.000002279 -0.000002177 48 1 0.000003119 -0.000000715 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004855 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000100 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= 6.78D-11 DEPred=-5.83D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.28745613D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58738 0.41262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 0.00000 2.14274 A14 2.21347 0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94491 0.00000 -0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 -0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 -0.00000 0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 -0.00000 0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 0.00000 -0.00000 1.92615 A43 2.11143 -0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 -0.00000 0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 -0.00000 0.00000 2.20443 A48 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A49 2.09051 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 -0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 -0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 -0.00000 0.00000 2.08838 A61 2.09128 -0.00000 -0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 -0.00000 -0.00000 0.00000 -0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 -0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.602627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963168 7.935166 6.652505 2 9 0 -2.032119 10.792584 2.892840 3 9 0 2.331525 9.568308 -0.072468 4 8 0 1.107683 8.410879 4.417646 5 7 0 1.139604 11.153855 5.063907 6 7 0 2.169605 10.877904 5.888359 7 7 0 2.735991 12.511849 4.433113 8 7 0 -0.479091 7.355687 6.488459 9 7 0 3.707057 4.240186 12.055742 10 6 0 3.099843 11.716715 5.474161 11 6 0 1.497557 12.123467 4.200609 12 6 0 -0.086614 10.387380 5.130828 13 6 0 -0.046796 9.169957 4.171860 14 6 0 -1.327761 8.298844 4.358223 15 6 0 -1.293961 7.069435 3.440512 16 6 0 -1.458096 7.853047 5.791281 17 6 0 -2.195134 7.250795 8.028175 18 6 0 -0.874520 7.014100 7.766938 19 6 0 2.935993 4.712661 11.333160 20 6 0 0.108773 6.431314 8.698233 21 6 0 -0.140785 6.387425 10.075637 22 6 0 0.780809 5.822368 10.942783 23 6 0 1.975720 5.298457 10.436280 24 6 0 2.241156 5.346132 9.063895 25 6 0 1.310405 5.910252 8.204081 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164450 9.370395 1.952908 28 6 0 1.249238 9.868026 0.661422 29 6 0 0.262428 10.663488 0.101318 30 6 0 -0.854616 10.967667 0.872863 31 6 0 -0.938850 10.468373 2.161514 32 1 0 4.072622 11.761351 5.942219 33 1 0 0.829887 12.506549 3.440805 34 1 0 1.008737 8.009110 5.298366 35 1 0 -2.196731 8.914569 4.111027 36 1 0 -2.751933 7.043144 8.929625 37 1 0 -1.053434 6.814246 10.477922 38 1 0 0.587603 5.791366 12.009056 39 1 0 3.170270 4.940198 8.680037 40 1 0 1.505439 5.945606 7.138539 41 1 0 1.961426 8.760572 2.358340 42 1 0 0.373061 11.032151 -0.911273 43 1 0 -1.659542 11.585411 0.492339 44 1 0 -0.930267 11.037344 4.891364 45 1 0 -0.179707 10.045043 6.163226 46 1 0 -0.401041 6.477159 3.649875 47 1 0 -2.177320 6.448396 3.604666 48 1 0 -1.274202 7.375595 2.392150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813187 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668268 4.225625 4.795681 0.000000 5 N 5.451270 3.860554 5.506086 2.818260 0.000000 6 N 5.965651 5.160901 6.105138 3.062170 1.347877 7 N 7.638857 5.297470 5.397062 4.412434 2.188721 8 N 2.556041 5.210819 7.472685 2.814169 4.367562 9 N 9.345574 12.642422 13.318200 9.082507 10.162499 10 C 7.242148 5.818442 5.997588 4.001684 2.080302 11 C 6.591792 3.992508 5.048121 3.739307 1.346685 12 C 4.074730 2.992954 5.795909 2.416925 1.447609 13 C 4.022877 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884976 2.438744 3.838876 15 C 3.721914 3.834926 5.632898 2.919273 5.023957 16 C 1.735999 4.167893 7.189360 2.963320 4.262916 17 C 1.717763 6.240393 9.564618 5.028947 5.928004 18 C 2.540231 6.274854 8.846411 4.134957 5.338599 19 C 8.191043 11.527645 12.410924 8.052570 9.166217 20 C 3.985398 7.570117 9.576353 4.820780 6.047589 21 C 4.698849 8.635689 10.918533 6.137254 7.033895 22 C 6.073530 9.870015 11.737655 7.027421 7.944474 23 C 6.757352 10.156362 11.348657 6.831151 7.990442 24 C 6.293083 9.273977 10.065191 5.680235 7.137435 25 C 4.977056 7.951032 9.106334 4.542172 6.114347 26 C 5.237167 2.370959 3.619282 2.352255 2.969693 27 C 6.417424 3.622727 2.345928 2.645530 3.586038 28 C 7.574522 4.074474 1.341556 4.031444 4.587729 29 C 7.795272 3.615827 2.347506 4.941598 5.063318 30 C 6.859032 2.344670 3.606016 4.790957 4.645044 31 C 5.539314 1.354691 4.061545 3.675828 3.635071 32 H 8.040308 6.892394 6.634554 4.726611 3.121391 33 H 6.752765 3.380684 4.819882 4.219704 2.135455 34 H 4.197046 4.772954 5.746888 0.973076 3.156188 35 H 2.829447 2.244552 6.199524 3.356615 4.129590 36 H 2.454710 7.142773 10.642165 6.093052 6.854618 37 H 4.420109 8.620816 11.417247 6.629223 7.276893 38 H 6.774695 10.722897 12.777706 8.047474 8.791819 39 H 7.120378 9.736884 9.936258 5.870934 7.470578 40 H 4.915591 7.350746 8.112029 3.693108 5.618167 41 H 6.585801 4.512556 2.588095 2.256525 3.704496 42 H 8.827937 4.507056 2.584959 5.983988 6.025378 43 H 7.278143 2.555346 4.507364 5.757015 5.377796 44 H 4.105827 2.295230 6.118576 3.357970 2.080315 45 H 3.526844 3.832189 6.739247 2.715679 2.044150 46 H 4.207858 4.675083 5.556794 2.570019 5.122945 47 H 3.481001 4.404514 6.601882 3.911971 5.939083 48 H 4.616964 3.535667 4.887085 3.293604 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447665 6.414608 0.000000 9 N 9.190194 11.290166 7.630519 0.000000 10 C 1.319282 1.359562 5.732027 9.979198 0.000000 11 C 2.202630 1.318566 5.645629 11.345974 2.086793 12 C 2.430019 3.601009 3.344901 10.006716 3.469656 13 C 3.282664 4.356649 2.974069 10.027445 4.252446 14 C 4.606999 5.853981 2.479454 10.053551 5.703581 15 C 5.700235 6.844387 3.167954 10.355530 6.711069 16 C 4.724341 6.414001 1.300721 8.886790 5.983586 17 C 6.065120 8.057242 2.307928 7.753767 7.382696 18 C 5.265428 7.373968 1.381142 6.861435 6.570157 19 C 8.260958 10.415276 6.489955 1.157538 9.132989 20 C 5.649299 7.878224 2.466404 5.387166 6.875798 21 C 6.560152 8.810361 3.730928 4.830874 7.750908 22 C 7.282472 9.536650 4.876414 3.507834 8.368217 23 C 7.200792 9.415362 5.083659 2.596174 8.190257 24 C 6.378844 8.546139 4.250992 3.510431 7.362599 25 C 5.547824 7.735216 2.869658 4.834082 6.661048 26 C 3.987746 4.264527 4.440456 11.389592 4.582986 27 C 4.332516 4.299987 5.227954 11.612543 4.652977 28 C 5.402574 4.840030 6.576726 12.943878 5.477669 29 C 6.096978 5.319718 7.230973 14.001162 6.166657 30 C 5.857403 5.286997 6.687476 13.824784 6.113164 31 C 4.870275 4.779164 5.350014 12.580561 5.370571 32 H 2.098774 2.151100 6.358172 9.699316 1.080449 33 H 3.230766 2.148938 6.126418 12.281205 3.148186 34 H 3.150506 4.899666 2.014178 8.194379 4.260277 35 H 5.106709 6.113583 3.321534 10.946372 6.145230 36 H 6.940909 8.957827 3.350043 7.703747 8.247774 37 H 6.925705 9.130286 4.066798 5.637160 8.143803 38 H 8.114094 10.352553 5.836259 3.484154 9.172020 39 H 6.637103 8.692229 4.894429 3.489060 7.496917 40 H 5.131436 7.207575 2.519780 5.651058 6.214336 41 H 4.121585 4.356227 4.998771 10.840697 4.443323 42 H 7.034654 6.027886 8.306538 15.012987 6.976944 43 H 6.654319 5.975675 7.432192 14.712749 6.891120 44 H 3.260158 3.978140 4.038425 10.910291 4.128315 45 H 2.507684 4.192817 2.725444 9.139203 3.744963 46 H 5.566470 6.846306 2.972451 9.619725 6.560271 47 H 6.612983 7.848082 3.467480 10.531988 7.687564 48 H 6.029051 6.828490 4.172810 11.314978 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333028 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823535 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956350 2.519632 1.506445 2.483365 17 C 7.213124 4.762210 4.813492 3.913986 4.678852 18 C 6.667164 4.353032 4.272872 3.670875 4.347062 19 C 10.385684 8.933505 8.946997 8.926929 9.259632 20 C 7.386335 5.330573 5.292676 4.938318 5.478913 21 C 8.372711 6.360323 6.527319 6.144204 6.769035 22 C 9.256051 7.441141 7.598466 7.344074 7.883141 23 C 9.257051 7.635325 7.636888 7.540430 7.922623 24 C 8.374770 6.804536 6.617279 6.602956 6.862162 25 C 7.393704 5.607247 5.359709 5.239839 5.551398 26 C 3.205040 2.505160 1.524030 2.531367 3.009603 27 C 3.569668 3.563509 2.535950 3.625588 3.681191 28 C 4.204108 4.693593 3.806596 4.771750 4.692900 29 C 4.523414 5.049162 4.346903 5.122645 5.146822 30 C 4.235857 4.365413 3.842879 4.415226 4.688503 31 C 3.582363 3.090257 2.554043 3.111855 3.648934 32 H 3.129744 4.454817 5.178716 6.607733 7.554656 33 H 1.081590 2.861299 3.526452 4.816834 5.837203 34 H 4.286252 2.623744 1.931510 2.535161 3.104356 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138270 5.720027 5.871749 4.950027 5.679502 37 H 8.608138 6.503341 6.806550 6.303174 7.046142 38 H 10.094323 8.299875 8.557978 8.275947 8.865308 39 H 8.629171 7.271586 6.968790 7.084551 7.205250 40 H 6.840868 5.127855 4.648340 4.614641 4.772320 41 H 3.862408 3.811517 2.736678 3.877046 3.824733 42 H 5.346663 6.093768 5.429759 6.175059 6.117198 43 H 4.899800 5.042317 4.687669 5.084944 5.405498 44 H 2.747932 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761390 4.184373 46 H 5.982372 4.193079 2.765704 2.163124 1.091755 47 H 6.787215 4.713365 3.502532 2.171118 1.092226 48 H 5.787527 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237163 5.763762 10.335501 6.785590 27 C 4.890113 7.258676 6.596398 10.621770 7.433173 28 C 6.140460 8.542988 7.946294 11.971171 8.814873 29 C 6.575291 8.973358 8.565770 12.989018 9.583415 30 C 5.852852 8.173777 7.947286 12.763685 9.096320 31 C 4.503860 6.807993 6.584596 11.500510 7.753970 32 H 6.773955 7.998818 7.095083 8.946407 7.191454 33 H 5.693390 7.603793 7.196348 11.290246 8.066538 34 H 2.520434 4.276878 3.260452 7.141403 3.854668 35 H 2.120298 4.255843 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773060 4.023582 2.683426 4.600161 2.149240 41 H 4.929687 7.190511 6.351825 9.893572 7.003714 42 H 7.640946 10.040319 9.644300 14.015375 10.657399 43 H 6.484589 8.710027 8.627451 13.633673 9.850296 44 H 3.350851 5.077148 4.945556 9.820709 6.065260 45 H 2.564658 3.917627 3.498752 8.054198 4.423632 46 H 2.756093 4.794454 4.178839 8.560498 5.074241 47 H 2.696593 4.495731 4.397933 9.428063 5.583094 48 H 3.437422 5.712134 5.401737 10.235166 6.524643 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093788 9.061957 7.971363 6.754730 27 C 8.751027 9.672308 9.444916 8.241367 7.146402 28 C 10.132827 11.058624 10.814647 9.593383 8.518182 29 C 10.859757 11.884550 11.769893 10.607424 9.452316 30 C 10.304330 11.425936 11.472127 10.405695 9.165780 31 C 8.940043 10.082325 10.183050 9.164751 7.896090 32 H 7.982294 8.432864 8.146323 7.365743 6.854285 33 H 9.077823 10.047903 10.109708 9.213165 8.150511 34 H 5.174319 6.057494 5.889046 4.773837 3.597136 35 H 6.796318 8.068479 8.396097 7.547152 6.170820 36 H 2.925987 4.245393 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343128 9.149839 8.788604 7.530015 6.536118 42 H 11.939418 12.954796 12.814473 11.632909 10.497721 43 H 11.007509 12.181123 12.313524 11.296709 10.024918 44 H 7.008689 8.169666 8.492684 7.736785 6.502444 45 H 5.355991 6.449631 6.740544 6.029447 4.845825 46 H 6.431656 7.417009 7.286538 6.129604 4.898084 47 H 6.784147 7.936649 8.077194 7.109227 5.797279 48 H 7.829245 8.930224 8.921016 7.809523 6.527325 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554546 5.485320 6.280366 7.059675 7.113788 33 H 3.026879 3.487296 3.855208 3.856301 3.435118 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739970 4.020298 4.968254 5.018360 4.062288 36 H 7.287994 8.332391 9.610022 10.006612 9.160411 37 H 8.325715 9.172174 10.535253 11.145496 10.466499 38 H 10.066369 10.689636 12.075832 12.870025 12.364825 39 H 8.212247 8.300857 9.605834 10.714757 10.652796 40 H 5.947425 6.223843 7.576547 8.563059 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350329 3.701523 4.811679 5.527911 5.299263 47 H 4.010482 4.736434 5.665496 5.999401 5.443905 48 H 2.669619 3.181067 3.946566 4.291781 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409397 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886845 4.869238 0.000000 35 H 2.792341 7.124761 4.744674 3.536192 0.000000 36 H 7.799153 8.818199 8.532607 5.316180 5.198979 37 H 9.084515 8.445289 9.245011 5.701583 6.801165 38 H 11.008112 9.197423 10.888862 7.080190 8.937885 39 H 9.483497 7.405269 9.496136 5.052340 8.091735 40 H 7.155470 6.468733 7.561454 2.809092 5.629089 41 H 3.371488 5.128939 4.060105 3.180576 4.515074 42 H 3.388359 7.822330 4.617697 6.935595 6.025900 43 H 2.133850 7.911375 3.967267 6.558013 4.529554 44 H 2.788526 5.163079 2.713084 3.618783 2.592109 45 H 4.095022 4.590954 3.806556 2.511057 3.091582 46 H 4.293512 7.293229 6.157308 2.655536 3.062373 47 H 4.447101 8.529561 6.765453 3.931336 2.517695 48 H 3.119444 7.773441 5.643896 3.749566 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877228 10.190186 7.484678 5.566171 42 H 11.068922 12.228629 13.944416 11.701687 9.589301 43 H 9.644341 11.083467 13.086458 11.598462 9.273429 44 H 5.964869 7.004239 8.971386 8.267021 6.075217 45 H 4.825009 5.460590 7.270231 6.604250 4.538319 46 H 5.807133 6.867421 8.445332 6.357597 4.010984 47 H 5.388794 6.974139 8.871880 7.525342 5.128720 48 H 6.710648 8.108240 9.922750 8.076014 5.683263 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947208 4.492620 0.000000 45 H 4.550987 7.164389 6.059835 1.779224 0.000000 46 H 3.530339 6.492400 6.135804 4.755698 4.369865 47 H 4.901908 6.921629 6.028564 4.926375 4.844848 48 H 3.519744 5.195814 4.634687 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926470129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000031 0.000008 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2850 877. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1715 1446. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000031 -0.000004280 -0.000002115 2 9 -0.000001188 -0.000001811 -0.000000520 3 9 0.000001942 0.000004338 0.000001527 4 8 0.000000727 0.000001273 0.000000405 5 7 -0.000002918 0.000001181 0.000001390 6 7 -0.000002913 0.000001906 0.000001856 7 7 -0.000004146 0.000003147 0.000002849 8 7 0.000000724 -0.000001266 -0.000000875 9 7 0.000001165 0.000001564 0.000000343 10 6 -0.000003686 0.000003245 0.000002772 11 6 -0.000003425 0.000001777 0.000001996 12 6 -0.000001916 -0.000000421 0.000000411 13 6 -0.000000061 0.000000038 -0.000000012 14 6 0.000000942 -0.000001529 -0.000001014 15 6 0.000002835 -0.000001135 -0.000001430 16 6 0.000000582 -0.000002258 -0.000001278 17 6 0.000000012 -0.000003912 -0.000001897 18 6 0.000000459 -0.000002240 -0.000001253 19 6 0.000001241 0.000000771 0.000000278 20 6 0.000000586 -0.000001433 -0.000000890 21 6 -0.000000150 -0.000002239 -0.000001109 22 6 -0.000000093 -0.000001423 -0.000000721 23 6 0.000000850 0.000000129 -0.000000295 24 6 0.000001617 0.000000931 -0.000000154 25 6 0.000001412 0.000000169 -0.000000378 26 6 0.000000229 0.000000641 0.000000256 27 6 0.000001025 0.000002220 0.000000795 28 6 0.000001181 0.000002803 0.000001009 29 6 0.000000615 0.000001870 0.000000710 30 6 -0.000000225 0.000000279 0.000000238 31 6 -0.000000348 -0.000000289 -0.000000052 32 1 -0.000004023 0.000004169 0.000003320 33 1 -0.000003468 0.000001329 0.000001757 34 1 0.000000684 0.000000852 0.000000203 35 1 0.000000321 -0.000002443 -0.000001316 36 1 -0.000000280 -0.000004859 -0.000002311 37 1 -0.000000890 -0.000003442 -0.000001407 38 1 -0.000000559 -0.000002096 -0.000000820 39 1 0.000002342 0.000002118 0.000000337 40 1 0.000002038 0.000000747 -0.000000262 41 1 0.000001496 0.000003025 0.000001016 42 1 0.000000735 0.000002359 0.000000940 43 1 -0.000000711 -0.000000511 -0.000000031 44 1 -0.000002623 -0.000001233 0.000000165 45 1 -0.000002160 -0.000000852 0.000000282 46 1 0.000003415 -0.000000194 -0.000001173 47 1 0.000003477 -0.000002256 -0.000002197 48 1 0.000003101 -0.000000759 -0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004859 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000028 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= -5.91D-11 DEPred=-2.60D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.25888202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.296587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963178 7.935137 6.652494 2 9 0 -2.032113 10.792593 2.892849 3 9 0 2.331520 9.568307 -0.072471 4 8 0 1.107679 8.410867 4.417640 5 7 0 1.139613 11.153844 5.063908 6 7 0 2.169624 10.877880 5.888343 7 7 0 2.735993 12.511847 4.433116 8 7 0 -0.479093 7.355689 6.488459 9 7 0 3.707063 4.240219 12.055754 10 6 0 3.099858 11.716696 5.474147 11 6 0 1.497556 12.123469 4.200620 12 6 0 -0.086605 10.387371 5.130833 13 6 0 -0.046796 9.169952 4.171859 14 6 0 -1.327765 8.298844 4.358222 15 6 0 -1.293972 7.069439 3.440505 16 6 0 -1.458100 7.853041 5.791278 17 6 0 -2.195142 7.250769 8.028165 18 6 0 -0.874525 7.014092 7.766934 19 6 0 2.935998 4.712686 11.333169 20 6 0 0.108771 6.431314 8.698232 21 6 0 -0.140791 6.387424 10.075635 22 6 0 0.780805 5.822374 10.942785 23 6 0 1.975722 5.298474 10.436286 24 6 0 2.241162 5.346150 9.063902 25 6 0 1.310409 5.910263 8.204084 26 6 0 0.049444 9.668487 2.734894 27 6 0 1.164448 9.370392 1.952906 28 6 0 1.249235 9.868028 0.661422 29 6 0 0.262428 10.663497 0.101322 30 6 0 -0.854612 10.967678 0.872870 31 6 0 -0.938847 10.468380 2.161520 32 1 0 4.072643 11.761325 5.942194 33 1 0 0.829878 12.506563 3.440830 34 1 0 1.008737 8.009100 5.298361 35 1 0 -2.196732 8.914575 4.111029 36 1 0 -2.751943 7.043106 8.929611 37 1 0 -1.053445 6.814237 10.477917 38 1 0 0.587596 5.791371 12.009057 39 1 0 3.170281 4.940225 8.680046 40 1 0 1.505446 5.945617 7.138543 41 1 0 1.961421 8.760564 2.358335 42 1 0 0.373061 11.032162 -0.911267 43 1 0 -1.659536 11.585427 0.492350 44 1 0 -0.930258 11.037338 4.891375 45 1 0 -0.179695 10.045030 6.163230 46 1 0 -0.401055 6.477158 3.649864 47 1 0 -2.177334 6.448403 3.604659 48 1 0 -1.274215 7.375603 2.392145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813197 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668273 4.225625 4.795680 0.000000 5 N 5.451291 3.860551 5.506083 2.818263 0.000000 6 N 5.965678 5.160897 6.105120 3.062164 1.347877 7 N 7.638878 5.297461 5.397067 4.412446 2.188721 8 N 2.556041 5.210815 7.472685 2.814167 4.367555 9 N 9.345574 12.642412 13.318200 9.082504 10.162476 10 C 7.242174 5.818436 5.997573 4.001686 2.080302 11 C 6.591810 3.992501 5.048134 3.739321 1.346685 12 C 4.074748 2.992955 5.795909 2.416925 1.447609 13 C 4.022885 2.865366 4.881537 1.403364 2.477730 14 C 2.840870 2.976946 5.884976 2.438743 3.838876 15 C 3.721902 3.834927 5.632898 2.919272 5.023957 16 C 1.735999 4.167895 7.189360 2.963321 4.262919 17 C 1.717763 6.240399 9.564620 5.028951 5.928019 18 C 2.540231 6.274854 8.846412 4.134959 5.338600 19 C 8.191043 11.527637 12.410925 8.052567 9.166196 20 C 3.985398 7.570113 9.576354 4.820780 6.047581 21 C 4.698848 8.635684 10.918534 6.137256 7.033890 22 C 6.073530 9.870008 11.737656 7.027422 7.944464 23 C 6.757352 10.156355 11.348658 6.831149 7.990425 24 C 6.293083 9.273970 10.065191 5.680231 7.137413 25 C 4.977056 7.951027 9.106334 4.542167 6.114329 26 C 5.237173 2.370959 3.619282 2.352255 2.969690 27 C 6.417428 3.622727 2.345928 2.645529 3.586035 28 C 7.574526 4.074474 1.341556 4.031443 4.587725 29 C 7.795276 3.615827 2.347506 4.941598 5.063314 30 C 6.859038 2.344670 3.606016 4.790957 4.645040 31 C 5.539322 1.354691 4.061545 3.675827 3.635067 32 H 8.040336 6.892386 6.634532 4.726610 3.121391 33 H 6.752777 3.380676 4.819913 4.219722 2.135455 34 H 4.197053 4.772954 5.746888 0.973076 3.156186 35 H 2.829449 2.244553 6.199525 3.356615 4.129589 36 H 2.454710 7.142780 10.642167 6.093057 6.854637 37 H 4.420109 8.620811 11.417249 6.629227 7.276894 38 H 6.774695 10.722889 12.777708 8.047475 8.791811 39 H 7.120378 9.736877 9.936258 5.870928 7.470551 40 H 4.915591 7.350743 8.112028 3.693100 5.618147 41 H 6.585804 4.512556 2.588095 2.256524 3.704495 42 H 8.827941 4.507056 2.584959 5.983987 6.025374 43 H 7.278150 2.555346 4.507364 5.757014 5.377792 44 H 4.105844 2.295232 6.118579 3.357970 2.080314 45 H 3.526869 3.832193 6.739245 2.715678 2.044150 46 H 4.207846 4.675083 5.556792 2.570017 5.122946 47 H 3.480981 4.404515 6.601882 3.911970 5.939084 48 H 4.616953 3.535667 4.887086 3.293603 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447658 6.414606 0.000000 9 N 9.190169 11.290147 7.630519 0.000000 10 C 1.319282 1.359562 5.732024 9.979176 0.000000 11 C 2.202630 1.318566 5.645624 11.345954 2.086793 12 C 2.430019 3.601009 3.344890 10.006694 3.469656 13 C 3.282660 4.356654 2.974065 10.027438 4.252445 14 C 4.606998 5.853984 2.479455 10.053553 5.703582 15 C 5.700231 6.844392 3.167963 10.355546 6.711069 16 C 4.724347 6.414007 1.300721 8.886791 5.983592 17 C 6.065143 8.057258 2.307928 7.753767 7.382719 18 C 5.265435 7.373974 1.381142 6.861435 6.570165 19 C 8.260936 10.415260 6.489956 1.157538 9.132970 20 C 5.649295 7.878223 2.466404 5.387166 6.875797 21 C 6.560155 8.810361 3.730927 4.830874 7.750913 22 C 7.282467 9.536644 4.876414 3.507835 8.368216 23 C 7.200774 9.415350 5.083659 2.596174 8.190243 24 C 6.378818 8.546124 4.250993 3.510431 7.362578 25 C 5.547804 7.735206 2.869659 4.834083 6.661033 26 C 3.987736 4.264528 4.440454 11.389587 4.582978 27 C 4.332501 4.299992 5.227953 11.612541 4.652966 28 C 5.402557 4.840031 6.576726 12.943877 5.477655 29 C 6.096964 5.319714 7.230972 14.001158 6.166643 30 C 5.857392 5.286989 6.687474 13.824778 6.113151 31 C 4.870266 4.779158 5.350011 12.580554 5.370561 32 H 2.098774 2.151100 6.358170 9.699294 1.080449 33 H 3.230766 2.148938 6.126414 12.281187 3.148186 34 H 3.150497 4.899672 2.014178 8.194375 4.260276 35 H 5.106709 6.113582 3.321533 10.946371 6.145229 36 H 6.940938 8.957848 3.350043 7.703746 8.247803 37 H 6.925717 9.130291 4.066796 5.637160 8.143816 38 H 8.114094 10.352550 5.836259 3.484154 9.172022 39 H 6.637068 8.692208 4.894431 3.489061 7.496887 40 H 5.131408 7.207562 2.519783 5.651059 6.214315 41 H 4.121569 4.356237 4.998770 10.840697 4.443314 42 H 7.034639 6.027881 8.306537 15.012984 6.976928 43 H 6.654310 5.975665 7.432190 14.712742 6.891108 44 H 3.260160 3.978137 4.038411 10.910266 4.128315 45 H 2.507688 4.192817 2.725430 9.139177 3.744966 46 H 5.566465 6.846314 2.972462 9.619746 6.560271 47 H 6.612981 7.848087 3.467491 10.532009 7.687564 48 H 6.029045 6.828494 4.172818 11.314994 6.890308 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333034 1.550266 0.000000 14 C 4.757629 2.549382 1.560270 0.000000 15 C 5.823541 3.914539 2.549997 1.534531 0.000000 16 C 5.431634 2.956351 2.519633 1.506445 2.483365 17 C 7.213136 4.762220 4.813497 3.913986 4.678847 18 C 6.667165 4.353028 4.272871 3.670876 4.347066 19 C 10.385667 8.933485 8.946990 8.926931 9.259647 20 C 7.386330 5.330563 5.292673 4.938319 5.478921 21 C 8.372706 6.360313 6.527317 6.144204 6.769041 22 C 9.256042 7.441127 7.598462 7.344075 7.883151 23 C 9.257037 7.635306 7.636882 7.540432 7.922636 24 C 8.374754 6.804516 6.617272 6.602959 6.862178 25 C 7.393692 5.607229 5.359703 5.239842 5.551412 26 C 3.205046 2.505160 1.524030 2.531367 3.009603 27 C 3.569680 3.563509 2.535949 3.625587 3.681191 28 C 4.204118 4.693593 3.806596 4.771750 4.692900 29 C 4.523417 5.049163 4.346903 5.122645 5.146822 30 C 4.235856 4.365414 3.842879 4.415227 4.688503 31 C 3.582361 3.090258 2.554043 3.111855 3.648934 32 H 3.129744 4.454817 5.178713 6.607733 7.554654 33 H 1.081590 2.861298 3.526462 4.816838 5.837214 34 H 4.286258 2.623740 1.931510 2.535163 3.104362 35 H 4.894159 2.767989 2.165905 1.093312 2.160811 36 H 8.138285 5.720040 5.871755 4.950027 5.679495 37 H 8.608136 6.503336 6.806549 6.303172 7.046144 38 H 10.094314 8.299863 8.557974 8.275947 8.865316 39 H 8.629152 7.271563 6.968782 7.084554 7.205268 40 H 6.840856 5.127836 4.648333 4.614645 4.772337 41 H 3.862424 3.811516 2.736677 3.877045 3.824733 42 H 5.346666 6.093769 5.429759 6.175059 6.117197 43 H 4.899795 5.042318 4.687669 5.084945 5.405498 44 H 2.747927 1.091580 2.187542 2.818087 4.240464 45 H 3.314350 1.091654 2.179216 2.761392 4.184375 46 H 5.982381 4.193079 2.765703 2.163124 1.091755 47 H 6.787220 4.713366 3.502532 2.171119 1.092226 48 H 5.787533 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538873 4.937724 3.764527 2.456349 2.420410 25 C 4.154596 3.757232 2.486659 3.723963 1.399860 26 C 3.861349 6.237167 5.763762 10.335497 6.785588 27 C 4.890113 7.258679 6.596399 10.621768 7.433172 28 C 6.140460 8.542991 7.946295 11.971170 8.814872 29 C 6.575292 8.973361 8.565770 12.989015 9.583414 30 C 5.852853 8.173780 7.947286 12.763679 9.096318 31 C 4.503861 6.807997 6.584596 11.500504 7.753967 32 H 6.773962 7.998845 7.095094 8.946389 7.191456 33 H 5.693392 7.603799 7.196346 11.290229 8.066531 34 H 2.520437 4.276884 3.260455 7.141400 3.854668 35 H 2.120298 4.255844 4.327320 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737758 2.724222 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671213 3.405930 39 H 6.184771 5.878038 4.636286 2.673149 3.405366 40 H 3.773062 4.023581 2.683426 4.600162 2.149240 41 H 4.929687 7.190513 6.351826 9.893572 7.003714 42 H 7.640947 10.040322 9.644300 14.015372 10.657398 43 H 6.484590 8.710031 8.627451 13.633666 9.850294 44 H 3.350849 5.077154 4.945549 9.820686 6.065246 45 H 2.564661 3.917640 3.498748 8.054173 4.423618 46 H 2.756094 4.794450 4.178844 8.560518 5.074253 47 H 2.696592 4.495722 4.397937 9.428083 5.583104 48 H 3.437422 5.712129 5.401740 10.235181 6.524651 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398632 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093786 9.061953 7.971359 6.754726 27 C 8.751027 9.672307 9.444915 8.241365 7.146400 28 C 10.132827 11.058624 10.814646 9.593381 8.518181 29 C 10.859756 11.884548 11.769890 10.607421 9.452314 30 C 10.304327 11.425932 11.472122 10.405690 9.165777 31 C 8.940040 10.082320 10.183044 9.164746 7.896086 32 H 7.982304 8.432866 8.146311 7.365721 6.854270 33 H 9.077814 10.047891 10.109694 9.213152 8.150502 34 H 5.174321 6.057494 5.889043 4.773832 3.597131 35 H 6.796315 8.068476 8.396096 7.547152 6.170820 36 H 2.925988 4.245393 5.259718 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343130 9.149841 8.788604 7.530013 6.536117 42 H 11.939416 12.954794 12.814471 11.632907 10.497719 43 H 11.007505 12.181117 12.313519 11.296704 10.024914 44 H 7.008675 8.169648 8.492663 7.736763 6.502425 45 H 5.355979 6.449614 6.740521 6.029421 4.845802 46 H 6.431666 7.417023 7.286556 6.129625 4.898102 47 H 6.784155 7.936661 8.077211 7.109247 5.797297 48 H 7.829251 8.930233 8.921029 7.809539 6.527338 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554535 5.485305 6.280347 7.059656 7.113773 33 H 3.026896 3.487323 3.855235 3.856320 3.435127 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287998 8.332394 9.610025 10.006615 9.160415 37 H 8.325714 9.172175 10.535253 11.145494 10.466496 38 H 10.066366 10.689636 12.075832 12.870022 12.364820 39 H 8.212242 8.300853 9.605831 10.714754 10.652791 40 H 5.947422 6.223841 7.576546 8.563057 8.369565 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899998 4.950440 4.019820 45 H 3.456556 4.470871 5.687096 6.109394 5.412458 46 H 3.350328 3.701522 4.811677 5.527910 5.299262 47 H 4.010482 4.736434 5.665496 5.999401 5.443905 48 H 2.669620 3.181068 3.946566 4.291781 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409386 0.000000 33 H 2.986505 4.162658 0.000000 34 H 4.436317 4.886842 4.869249 0.000000 35 H 2.792342 7.124760 4.744672 3.536194 0.000000 36 H 7.799159 8.818232 8.532615 5.316186 5.198979 37 H 9.084512 8.445309 9.245003 5.701587 6.801161 38 H 11.008107 9.197430 10.888848 7.080192 8.937881 39 H 9.483492 7.405235 9.496123 5.052333 8.091736 40 H 7.155467 6.468710 7.561447 2.809084 5.629091 41 H 3.371487 5.128924 4.060135 3.180576 4.515074 42 H 3.388359 7.822309 4.617715 6.935595 6.025901 43 H 2.133850 7.911360 3.967267 6.558013 4.529555 44 H 2.788529 5.163079 2.713076 3.618779 2.592107 45 H 4.095024 4.590958 3.806553 2.511051 3.091585 46 H 4.293511 7.293227 6.157322 2.655542 3.062373 47 H 4.447102 8.529561 6.765461 3.931342 2.517695 48 H 3.119444 7.773435 5.643908 3.749571 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289446 4.958238 4.298491 0.000000 40 H 4.747396 4.295794 4.958644 2.481677 0.000000 41 H 8.267233 8.877231 10.190188 7.484676 5.566168 42 H 11.068926 12.228628 13.944414 11.701685 9.589300 43 H 9.644346 11.083463 13.086452 11.598457 9.273427 44 H 5.964879 7.004229 8.971368 8.266997 6.075199 45 H 4.825026 5.460585 7.270216 6.604221 4.538295 46 H 5.807126 6.867427 8.445344 6.357621 4.011005 47 H 5.388782 6.974141 8.871890 7.525366 5.128742 48 H 6.710641 8.108242 9.922758 8.076033 5.683280 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467863 5.947211 4.492623 0.000000 45 H 4.550984 7.164390 6.059838 1.779223 0.000000 46 H 3.530337 6.492398 6.135803 4.755696 4.369865 47 H 4.901908 6.921629 6.028564 4.926374 4.844850 48 H 3.519745 5.195813 4.634686 4.446658 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926241005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000022 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2411 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2412 2070. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000066 -0.000004253 -0.000002084 2 9 -0.000001116 -0.000001846 -0.000000502 3 9 0.000001968 0.000004339 0.000001511 4 8 0.000000739 0.000001231 0.000000461 5 7 -0.000002979 0.000001083 0.000001498 6 7 -0.000002910 0.000002054 0.000001822 7 7 -0.000003826 0.000003021 0.000002705 8 7 0.000000731 -0.000001389 -0.000000948 9 7 0.000001158 0.000001509 0.000000327 10 6 -0.000003798 0.000003304 0.000002942 11 6 -0.000003547 0.000001758 0.000002013 12 6 -0.000001982 -0.000000437 0.000000408 13 6 0.000000007 0.000000196 -0.000000031 14 6 0.000000950 -0.000001595 -0.000001034 15 6 0.000002908 -0.000001165 -0.000001478 16 6 0.000000551 -0.000002193 -0.000001258 17 6 0.000000031 -0.000003854 -0.000001890 18 6 0.000000414 -0.000002260 -0.000001175 19 6 0.000001016 0.000000973 0.000000076 20 6 0.000000632 -0.000001448 -0.000000902 21 6 -0.000000100 -0.000002259 -0.000001090 22 6 0.000000137 -0.000001534 -0.000000807 23 6 0.000000876 0.000000097 -0.000000241 24 6 0.000001587 0.000000907 0.000000106 25 6 0.000001407 0.000000164 -0.000000322 26 6 0.000000228 0.000000607 0.000000228 27 6 0.000001030 0.000002253 0.000000762 28 6 0.000001121 0.000002807 0.000001070 29 6 0.000000650 0.000001854 0.000000714 30 6 -0.000000211 0.000000268 0.000000190 31 6 -0.000000435 -0.000000307 0.000000073 32 1 -0.000004054 0.000004196 0.000003312 33 1 -0.000003495 0.000001328 0.000001677 34 1 0.000000685 0.000000858 0.000000209 35 1 0.000000301 -0.000002409 -0.000001332 36 1 -0.000000273 -0.000004840 -0.000002320 37 1 -0.000000910 -0.000003427 -0.000001412 38 1 -0.000000572 -0.000002083 -0.000000886 39 1 0.000002292 0.000002131 0.000000328 40 1 0.000002037 0.000000751 -0.000000287 41 1 0.000001495 0.000003052 0.000001001 42 1 0.000000726 0.000002360 0.000000931 43 1 -0.000000729 -0.000000514 -0.000000044 44 1 -0.000002592 -0.000001249 0.000000157 45 1 -0.000002139 -0.000000845 0.000000219 46 1 0.000003383 -0.000000178 -0.000001177 47 1 0.000003441 -0.000002269 -0.000002186 48 1 0.000003101 -0.000000749 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004840 RMS 0.000001836 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 0.000000055 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 1.18D-11 DEPred=-5.30D-12 R=-2.23D+00 Trust test=-2.23D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.61272929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 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0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.162973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963160 7.935192 6.652516 2 9 0 -2.032125 10.792573 2.892830 3 9 0 2.331530 9.568304 -0.072465 4 8 0 1.107685 8.410894 4.417655 5 7 0 1.139595 11.153868 5.063907 6 7 0 2.169585 10.877930 5.888377 7 7 0 2.735992 12.511849 4.433112 8 7 0 -0.479089 7.355687 6.488461 9 7 0 3.707052 4.240151 12.055728 10 6 0 3.099829 11.716734 5.474180 11 6 0 1.497561 12.123465 4.200597 12 6 0 -0.086622 10.387392 5.130822 13 6 0 -0.046796 9.169965 4.171861 14 6 0 -1.327758 8.298846 4.358226 15 6 0 -1.293951 7.069434 3.440519 16 6 0 -1.458093 7.853055 5.791285 17 6 0 -2.195126 7.250818 8.028185 18 6 0 -0.874516 7.014108 7.766942 19 6 0 2.935991 4.712634 11.333150 20 6 0 0.108776 6.431313 8.698233 21 6 0 -0.140780 6.387423 10.075638 22 6 0 0.780813 5.822358 10.942781 23 6 0 1.975719 5.298440 10.436274 24 6 0 2.241152 5.346116 9.063889 25 6 0 1.310402 5.910246 8.204078 26 6 0 0.049444 9.668486 2.734891 27 6 0 1.164453 9.370395 1.952909 28 6 0 1.249239 9.868021 0.661421 29 6 0 0.262427 10.663475 0.101312 30 6 0 -0.854620 10.967652 0.872853 31 6 0 -0.938853 10.468365 2.161507 32 1 0 4.072602 11.761377 5.942250 33 1 0 0.829903 12.506535 3.440777 34 1 0 1.008737 8.009123 5.298374 35 1 0 -2.196730 8.914567 4.111026 36 1 0 -2.751923 7.043175 8.929638 37 1 0 -1.053425 6.814248 10.477927 38 1 0 0.587609 5.791354 12.009053 39 1 0 3.170262 4.940177 8.680027 40 1 0 1.505434 5.945600 7.138536 41 1 0 1.961431 8.760579 2.358346 42 1 0 0.373059 11.032133 -0.911281 43 1 0 -1.659549 11.585390 0.492325 44 1 0 -0.930275 11.037354 4.891349 45 1 0 -0.179722 10.045061 6.163222 46 1 0 -0.401030 6.477163 3.649886 47 1 0 -2.177308 6.448393 3.604674 48 1 0 -1.274192 7.375590 2.392156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813179 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668262 4.225624 4.795683 0.000000 5 N 5.451252 3.860559 5.506091 2.818256 0.000000 6 N 5.965625 5.160906 6.105161 3.062175 1.347877 7 N 7.638840 5.297482 5.397061 4.412420 2.188721 8 N 2.556041 5.210822 7.472684 2.814170 4.367571 9 N 9.345574 12.642432 13.318196 9.082508 10.162523 10 C 7.242124 5.818452 5.997608 4.001681 2.080302 11 C 6.591780 3.992519 5.048110 3.739292 1.346685 12 C 4.074715 2.992951 5.795909 2.416924 1.447609 13 C 4.022871 2.865363 4.881538 1.403364 2.477730 14 C 2.840871 2.976943 5.884976 2.438744 3.838876 15 C 3.721924 3.834923 5.632897 2.919275 5.023956 16 C 1.735999 4.167892 7.189359 2.963319 4.262913 17 C 1.717763 6.240390 9.564617 5.028943 5.927994 18 C 2.540230 6.274856 8.846409 4.134955 5.338600 19 C 8.191043 11.527655 12.410921 8.052571 9.166239 20 C 3.985398 7.570122 9.576351 4.820779 6.047598 21 C 4.698849 8.635697 10.918531 6.137252 7.033904 22 C 6.073530 9.870024 11.737652 7.027420 7.944488 23 C 6.757352 10.156370 11.348654 6.831151 7.990461 24 C 6.293083 9.273983 10.065188 5.680237 7.137455 25 C 4.977056 7.951036 9.106331 4.542173 6.114363 26 C 5.237163 2.370959 3.619282 2.352256 2.969697 27 C 6.417421 3.622727 2.345928 2.645532 3.586042 28 C 7.574520 4.074474 1.341556 4.031445 4.587735 29 C 7.795269 3.615827 2.347506 4.941599 5.063325 30 C 6.859028 2.344670 3.606016 4.790957 4.645051 31 C 5.539309 1.354691 4.061545 3.675828 3.635077 32 H 8.040280 6.892403 6.634584 4.726611 3.121391 33 H 6.752760 3.380697 4.819850 4.219684 2.135455 34 H 4.197038 4.772952 5.746890 0.973076 3.156188 35 H 2.829446 2.244549 6.199524 3.356615 4.129590 36 H 2.454710 7.142769 10.642163 6.093047 6.854604 37 H 4.420110 8.620825 11.417246 6.629221 7.276898 38 H 6.774695 10.722907 12.777704 8.047472 8.791832 39 H 7.120377 9.736889 9.936254 5.870938 7.470601 40 H 4.915590 7.350748 8.112025 3.693111 5.618183 41 H 6.585800 4.512556 2.588095 2.256527 3.704498 42 H 8.827934 4.507057 2.584959 5.983989 6.025385 43 H 7.278138 2.555346 4.507364 5.757015 5.377804 44 H 4.105818 2.295227 6.118572 3.357970 2.080316 45 H 3.526823 3.832184 6.739249 2.715680 2.044149 46 H 4.207867 4.675080 5.556792 2.570021 5.122944 47 H 3.481016 4.404510 6.601880 3.911973 5.939083 48 H 4.616972 3.535663 4.887083 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447670 6.414609 0.000000 9 N 9.190219 11.290182 7.630518 0.000000 10 C 1.319282 1.359562 5.732028 9.979217 0.000000 11 C 2.202630 1.318567 5.645633 11.345993 2.086793 12 C 2.430018 3.601010 3.344914 10.006741 3.469656 13 C 3.282670 4.356645 2.974074 10.027452 4.252448 14 C 4.606999 5.853979 2.479453 10.053549 5.703581 15 C 5.700239 6.844382 3.167947 10.355515 6.711071 16 C 4.724335 6.413996 1.300721 8.886790 5.983579 17 C 6.065098 8.057228 2.307928 7.753768 7.382675 18 C 5.265422 7.373964 1.381142 6.861435 6.570149 19 C 8.260980 10.415290 6.489955 1.157538 9.133005 20 C 5.649303 7.878226 2.466404 5.387166 6.875797 21 C 6.560151 8.810364 3.730929 4.830874 7.750904 22 C 7.282478 9.536656 4.876415 3.507835 8.368219 23 C 7.200809 9.415372 5.083658 2.596174 8.190268 24 C 6.378867 8.546150 4.250990 3.510431 7.362615 25 C 5.547842 7.735222 2.869656 4.834082 6.661058 26 C 3.987759 4.264529 4.440458 11.389597 4.582997 27 C 4.332535 4.299985 5.227954 11.612543 4.652991 28 C 5.402594 4.840032 6.576726 12.943878 5.477688 29 C 6.096997 5.319728 7.230973 14.001164 6.166678 30 C 5.857418 5.287011 6.687478 13.824790 6.113182 31 C 4.870287 4.779174 5.350016 12.580568 5.370584 32 H 2.098774 2.151100 6.358171 9.699334 1.080449 33 H 3.230766 2.148938 6.126424 12.281224 3.148186 34 H 3.150511 4.899656 2.014177 8.194381 4.260276 35 H 5.106709 6.113585 3.321535 10.946374 6.145230 36 H 6.940883 8.957810 3.350043 7.703749 8.247748 37 H 6.925696 9.130286 4.066799 5.637160 8.143793 38 H 8.114098 10.352560 5.836260 3.484154 9.172020 39 H 6.637135 8.692243 4.894427 3.489060 7.496941 40 H 5.131459 7.207581 2.519777 5.651058 6.214351 41 H 4.121604 4.356216 4.998771 10.840695 4.443334 42 H 7.034674 6.027898 8.306539 15.012989 6.976966 43 H 6.654333 5.975693 7.432194 14.712757 6.891139 44 H 3.260155 3.978144 4.038441 10.910321 4.128315 45 H 2.507679 4.192817 2.725460 9.139235 3.744959 46 H 5.566476 6.846298 2.972441 9.619706 6.560272 47 H 6.612985 7.848078 3.467471 10.531967 7.687564 48 H 6.029058 6.828487 4.172804 11.314963 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333021 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823529 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956351 2.519632 1.506445 2.483365 17 C 7.213117 4.762205 4.813490 3.913986 4.678856 18 C 6.667165 4.353039 4.272873 3.670875 4.347059 19 C 10.385702 8.933529 8.947004 8.926928 9.259618 20 C 7.386342 5.330588 5.292680 4.938317 5.478905 21 C 8.372720 6.360337 6.527324 6.144205 6.769028 22 C 9.256064 7.441159 7.598471 7.344074 7.883132 23 C 9.257066 7.635346 7.636894 7.540429 7.922610 24 C 8.374783 6.804558 6.617285 6.602954 6.862147 25 C 7.393713 5.607265 5.359714 5.239836 5.551384 26 C 3.205036 2.505160 1.524030 2.531367 3.009601 27 C 3.569658 3.563510 2.535950 3.625587 3.681190 28 C 4.204101 4.693593 3.806596 4.771749 4.692898 29 C 4.523414 5.049162 4.346902 5.122644 5.146819 30 C 4.235864 4.365412 3.842878 4.415225 4.688499 31 C 3.582368 3.090256 2.554042 3.111853 3.648931 32 H 3.129744 4.454817 5.178720 6.607733 7.554659 33 H 1.081590 2.861300 3.526441 4.816831 5.837193 34 H 4.286242 2.623747 1.931511 2.535158 3.104354 35 H 4.894163 2.767987 2.165905 1.093312 2.160812 36 H 8.138261 5.720019 5.871745 4.950027 5.679507 37 H 8.608146 6.503353 6.806553 6.303176 7.046139 38 H 10.094337 8.299893 8.557983 8.275948 8.865300 39 H 8.629186 7.271609 6.968797 7.084547 7.205232 40 H 6.840875 5.127873 4.648345 4.614637 4.772304 41 H 3.862392 3.811518 2.736679 3.877046 3.824733 42 H 5.346664 6.093768 5.429759 6.175058 6.117195 43 H 4.899811 5.042316 4.687668 5.084943 5.405494 44 H 2.747937 1.091580 2.187543 2.818091 4.240467 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982363 4.193080 2.765705 2.163124 1.091755 47 H 6.787211 4.713365 3.502533 2.171118 1.092227 48 H 5.787520 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861347 6.237161 5.763763 10.335506 6.785592 27 C 4.890112 7.258674 6.596397 10.621770 7.433172 28 C 6.140459 8.542986 7.946293 11.971171 8.814872 29 C 6.575291 8.973356 8.565769 12.989020 9.583416 30 C 5.852851 8.173775 7.947287 12.763690 9.096322 31 C 4.503859 6.807991 6.584597 11.500516 7.753973 32 H 6.773947 7.998792 7.095071 8.946421 7.191449 33 H 5.693390 7.603793 7.196353 11.290263 8.066547 34 H 2.520430 4.276872 3.260448 7.141405 3.854667 35 H 2.120299 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208476 6.600050 2.934539 37 H 4.817415 2.737756 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671212 3.405930 39 H 6.184768 5.878039 4.636286 2.673148 3.405366 40 H 3.773057 4.023582 2.683425 4.600162 2.149239 41 H 4.929687 7.190509 6.351824 9.893570 7.003712 42 H 7.640945 10.040317 9.644300 14.015376 10.657399 43 H 6.484588 8.710025 8.627453 13.633680 9.850300 44 H 3.350857 5.077150 4.945569 9.820738 6.065279 45 H 2.564656 3.917619 3.498761 8.054228 4.423650 46 H 2.756093 4.794458 4.178834 8.560480 5.074230 47 H 2.696593 4.495737 4.397928 9.428044 5.583083 48 H 3.437422 5.712137 5.401734 10.235152 6.524635 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093792 9.061961 7.971366 6.754731 27 C 8.751027 9.672308 9.444916 8.241367 7.146401 28 C 10.132827 11.058624 10.814647 9.593381 8.518181 29 C 10.859759 11.884553 11.769895 10.607424 9.452316 30 C 10.304335 11.425941 11.472132 10.405697 9.165781 31 C 8.940049 10.082331 10.183055 9.164755 7.896092 32 H 7.982284 8.432860 8.146332 7.365759 6.854294 33 H 9.077837 10.047920 10.109723 9.213175 8.150519 34 H 5.174316 6.057493 5.889047 4.773840 3.597139 35 H 6.796322 8.068482 8.396099 7.547151 6.170819 36 H 2.925987 4.245393 5.259720 5.275304 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343126 9.149837 8.788602 7.530013 6.536117 42 H 11.939420 12.954798 12.814474 11.632909 10.497719 43 H 11.007516 12.181130 12.313530 11.296712 10.024919 44 H 7.008710 8.169690 8.492711 7.736810 6.502465 45 H 5.356009 6.449654 6.740572 6.029476 4.845850 46 H 6.431646 7.416996 7.286521 6.129585 4.898067 47 H 6.784138 7.936637 8.077177 7.109207 5.797262 48 H 7.829239 8.930215 8.921003 7.809508 6.527312 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554560 5.485341 6.280392 7.059701 7.113810 33 H 3.026865 3.487269 3.855181 3.856284 3.435115 34 H 3.200808 3.615169 5.001467 5.883198 5.640056 35 H 2.739970 4.020298 4.968254 5.018360 4.062287 36 H 7.287991 8.332389 9.610019 10.006609 9.160408 37 H 8.325719 9.172175 10.535254 11.145499 10.466505 38 H 10.066373 10.689636 12.075832 12.870028 12.364831 39 H 8.212250 8.300856 9.605832 10.714756 10.652797 40 H 5.947426 6.223842 7.576545 8.563056 8.369566 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975055 4.899991 4.950432 4.019812 45 H 3.456555 4.470873 5.687098 6.109393 5.412454 46 H 3.350327 3.701522 4.811676 5.527908 5.299259 47 H 4.010480 4.736433 5.665494 5.999398 5.443901 48 H 2.669617 3.181065 3.946563 4.291777 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409413 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886845 4.869226 0.000000 35 H 2.792340 7.124761 4.744678 3.536190 0.000000 36 H 7.799150 8.818166 8.532607 5.316173 5.198978 37 H 9.084521 8.445270 9.245027 5.701579 6.801170 38 H 11.008119 9.197416 10.888881 7.080188 8.937888 39 H 9.483500 7.405295 9.496146 5.052345 8.091733 40 H 7.155470 6.468749 7.561457 2.809098 5.629086 41 H 3.371488 5.128956 4.060074 3.180578 4.515075 42 H 3.388359 7.822359 4.617681 6.935596 6.025899 43 H 2.133850 7.911397 3.967272 6.558013 4.529553 44 H 2.788522 5.163078 2.713093 3.618787 2.592110 45 H 4.095020 4.590950 3.806560 2.511063 3.091576 46 H 4.293509 7.293232 6.157293 2.655533 3.062373 47 H 4.447098 8.529562 6.765447 3.931333 2.517695 48 H 3.119440 7.773448 5.643883 3.749564 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877227 10.190184 7.484677 5.566171 42 H 11.068920 12.228633 13.944420 11.701686 9.589298 43 H 9.644338 11.083475 13.086466 11.598464 9.273428 44 H 5.964868 7.004259 8.971411 8.267046 6.075236 45 H 4.824997 5.460603 7.270252 6.604281 4.538344 46 H 5.807138 6.867415 8.445320 6.357575 4.010965 47 H 5.388802 6.974135 8.871869 7.525319 5.128700 48 H 6.710653 8.108238 9.922742 8.075997 5.683248 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947203 4.492615 0.000000 45 H 4.550990 7.164389 6.059832 1.779224 0.000000 46 H 3.530339 6.492396 6.135800 4.755700 4.369866 47 H 4.901908 6.921625 6.028560 4.926377 4.844847 48 H 3.519744 5.195810 4.634681 4.446657 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925171275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000046 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2914 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1360 733. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 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 -0.000000226 -0.000004275 -0.000002125 2 9 -0.000001234 -0.000001780 -0.000000577 3 9 0.000001883 0.000004325 0.000001598 4 8 0.000000782 0.000001351 0.000000225 5 7 -0.000002728 0.000001124 0.000001205 6 7 -0.000002993 0.000001770 0.000002166 7 7 -0.000004560 0.000003316 0.000003084 8 7 0.000000867 -0.000001247 -0.000000603 9 7 0.000001298 0.000001547 0.000000483 10 6 -0.000003556 0.000003125 0.000002295 11 6 -0.000003177 0.000001978 0.000001896 12 6 -0.000001968 -0.000000283 0.000000486 13 6 -0.000000052 -0.000000287 0.000000250 14 6 0.000000850 -0.000001451 -0.000001084 15 6 0.000002753 -0.000001151 -0.000001417 16 6 0.000000691 -0.000002250 -0.000001246 17 6 0.000000033 -0.000003963 -0.000001945 18 6 0.000000508 -0.000002170 -0.000001508 19 6 0.000000844 0.000000926 -0.000000126 20 6 0.000000464 -0.000001417 -0.000000857 21 6 -0.000000237 -0.000002199 -0.000000978 22 6 -0.000000033 -0.000001467 -0.000000673 23 6 0.000001079 0.000000043 -0.000000125 24 6 0.000001666 0.000000903 -0.000000086 25 6 0.000001582 0.000000072 -0.000000466 26 6 0.000000169 0.000000737 0.000000363 27 6 0.000001205 0.000002150 0.000000701 28 6 0.000001259 0.000002886 0.000000779 29 6 0.000000441 0.000001862 0.000000865 30 6 -0.000000104 0.000000256 0.000000223 31 6 -0.000000473 -0.000000048 -0.000000362 32 1 -0.000004037 0.000004118 0.000003334 33 1 -0.000003449 0.000001270 0.000001832 34 1 0.000000649 0.000000813 0.000000213 35 1 0.000000316 -0.000002464 -0.000001293 36 1 -0.000000270 -0.000004866 -0.000002302 37 1 -0.000000864 -0.000003452 -0.000001430 38 1 -0.000000596 -0.000002080 -0.000000826 39 1 0.000002322 0.000002156 0.000000314 40 1 0.000002036 0.000000763 -0.000000237 41 1 0.000001537 0.000002937 0.000001091 42 1 0.000000748 0.000002341 0.000000985 43 1 -0.000000656 -0.000000543 0.000000022 44 1 -0.000002634 -0.000001284 0.000000206 45 1 -0.000002234 -0.000000895 0.000000371 46 1 0.000003496 -0.000000228 -0.000001137 47 1 0.000003520 -0.000002217 -0.000002199 48 1 0.000003083 -0.000000755 -0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004866 RMS 0.000001842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000110 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= 4.23D-11 DEPred=-2.16D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.24803423D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32990 0.67010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 -0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R40 2.62108 0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 0.00000 2.10670 A5 2.26011 -0.00000 -0.00000 0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 -0.00000 0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 -0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 -0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 0.00000 1.94491 A16 1.90632 0.00000 -0.00000 0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 -0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 0.00000 1.91870 A20 1.90528 -0.00000 -0.00000 0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 -0.00000 0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 -0.00000 0.00000 1.92140 A25 1.90497 0.00000 -0.00000 0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 -0.00000 0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 -0.00000 0.00000 1.88714 A30 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 -0.00000 0.00000 0.00000 1.89791 A38 1.89467 -0.00000 -0.00000 0.00000 -0.00000 1.89467 A39 1.98747 0.00000 -0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 -0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 0.00000 0.00000 -0.00000 0.00000 2.08113 A51 2.10560 0.00000 -0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 -0.00000 0.00000 -0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 0.00000 2.08040 A54 2.08741 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.860249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963172 7.935154 6.652501 2 9 0 -2.032117 10.792587 2.892843 3 9 0 2.331523 9.568305 -0.072469 4 8 0 1.107681 8.410876 4.417645 5 7 0 1.139608 11.153852 5.063907 6 7 0 2.169612 10.877897 5.888355 7 7 0 2.735994 12.511846 4.433113 8 7 0 -0.479091 7.355689 6.488460 9 7 0 3.707059 4.240197 12.055746 10 6 0 3.099849 11.716708 5.474157 11 6 0 1.497559 12.123467 4.200612 12 6 0 -0.086611 10.387379 5.130829 13 6 0 -0.046796 9.169956 4.171860 14 6 0 -1.327763 8.298846 4.358224 15 6 0 -1.293965 7.069438 3.440510 16 6 0 -1.458097 7.853046 5.791280 17 6 0 -2.195137 7.250784 8.028172 18 6 0 -0.874522 7.014097 7.766937 19 6 0 2.935995 4.712669 11.333163 20 6 0 0.108772 6.431313 8.698232 21 6 0 -0.140789 6.387421 10.075636 22 6 0 0.780806 5.822367 10.942783 23 6 0 1.975721 5.298463 10.436282 24 6 0 2.241160 5.346141 9.063898 25 6 0 1.310407 5.910259 8.204083 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164449 9.370393 1.952907 28 6 0 1.249236 9.868025 0.661421 29 6 0 0.262427 10.663489 0.101319 30 6 0 -0.854615 10.967669 0.872864 31 6 0 -0.938849 10.468376 2.161516 32 1 0 4.072630 11.761341 5.942211 33 1 0 0.829887 12.506553 3.440811 34 1 0 1.008737 8.009108 5.298366 35 1 0 -2.196731 8.914573 4.111029 36 1 0 -2.751937 7.043127 8.929620 37 1 0 -1.053440 6.814237 10.477920 38 1 0 0.587598 5.791362 12.009055 39 1 0 3.170276 4.940213 8.680041 40 1 0 1.505444 5.945615 7.138541 41 1 0 1.961424 8.760569 2.358339 42 1 0 0.373060 11.032152 -0.911272 43 1 0 -1.659541 11.585415 0.492342 44 1 0 -0.930263 11.037344 4.891366 45 1 0 -0.179703 10.045041 6.163228 46 1 0 -0.401047 6.477160 3.649871 47 1 0 -2.177326 6.448401 3.604664 48 1 0 -1.274208 7.375599 2.392149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813192 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668270 4.225625 4.795681 0.000000 5 N 5.451280 3.860553 5.506086 2.818261 0.000000 6 N 5.965662 5.160900 6.105134 3.062168 1.347877 7 N 7.638867 5.297468 5.397064 4.412437 2.188721 8 N 2.556041 5.210817 7.472684 2.814168 4.367560 9 N 9.345573 12.642419 13.318199 9.082506 10.162492 10 C 7.242159 5.818441 5.997585 4.001684 2.080302 11 C 6.591801 3.992507 5.048125 3.739310 1.346685 12 C 4.074739 2.992954 5.795909 2.416925 1.447609 13 C 4.022881 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884976 2.438744 3.838876 15 C 3.721909 3.834925 5.632897 2.919274 5.023957 16 C 1.735999 4.167894 7.189360 2.963321 4.262918 17 C 1.717763 6.240397 9.564619 5.028949 5.928012 18 C 2.540231 6.274855 8.846411 4.134958 5.338601 19 C 8.191043 11.527643 12.410924 8.052568 9.166211 20 C 3.985398 7.570117 9.576353 4.820780 6.047587 21 C 4.698848 8.635689 10.918534 6.137256 7.033897 22 C 6.073530 9.870014 11.737656 7.027422 7.944473 23 C 6.757352 10.156360 11.348657 6.831150 7.990437 24 C 6.293083 9.273974 10.065190 5.680232 7.137426 25 C 4.977056 7.951030 9.106333 4.542169 6.114340 26 C 5.237170 2.370959 3.619282 2.352255 2.969692 27 C 6.417426 3.622727 2.345928 2.645530 3.586038 28 C 7.574524 4.074474 1.341556 4.031443 4.587728 29 C 7.795274 3.615827 2.347506 4.941598 5.063318 30 C 6.859035 2.344670 3.606016 4.790957 4.645043 31 C 5.539318 1.354691 4.061545 3.675828 3.635070 32 H 8.040319 6.892392 6.634549 4.726610 3.121391 33 H 6.752773 3.380682 4.819890 4.219708 2.135455 34 H 4.197048 4.772954 5.746888 0.973076 3.156186 35 H 2.829448 2.244552 6.199524 3.356615 4.129589 36 H 2.454710 7.142777 10.642166 6.093054 6.854628 37 H 4.420109 8.620816 11.417249 6.629226 7.276899 38 H 6.774695 10.722896 12.777707 8.047475 8.791820 39 H 7.120378 9.736881 9.936256 5.870930 7.470566 40 H 4.915591 7.350744 8.112026 3.693102 5.618157 41 H 6.585802 4.512557 2.588095 2.256525 3.704496 42 H 8.827939 4.507056 2.584959 5.983988 6.025378 43 H 7.278147 2.555346 4.507364 5.757015 5.377796 44 H 4.105837 2.295231 6.118577 3.357970 2.080315 45 H 3.526855 3.832190 6.739247 2.715679 2.044150 46 H 4.207853 4.675082 5.556791 2.570019 5.122945 47 H 3.480991 4.404513 6.601881 3.911971 5.939083 48 H 4.616959 3.535665 4.887084 3.293605 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447662 6.414607 0.000000 9 N 9.190186 11.290159 7.630519 0.000000 10 C 1.319282 1.359562 5.732025 9.979190 0.000000 11 C 2.202630 1.318566 5.645627 11.345967 2.086793 12 C 2.430019 3.601009 3.344898 10.006710 3.469656 13 C 3.282663 4.356650 2.974068 10.027443 4.252446 14 C 4.606998 5.853982 2.479454 10.053552 5.703581 15 C 5.700234 6.844388 3.167958 10.355536 6.711069 16 C 4.724343 6.414004 1.300721 8.886790 5.983588 17 C 6.065130 8.057250 2.307928 7.753767 7.382706 18 C 5.265431 7.373971 1.381142 6.861435 6.570161 19 C 8.260951 10.415270 6.489955 1.157538 9.132982 20 C 5.649299 7.878224 2.466404 5.387166 6.875798 21 C 6.560156 8.810364 3.730928 4.830873 7.750912 22 C 7.282473 9.536650 4.876414 3.507834 8.368219 23 C 7.200786 9.415358 5.083659 2.596174 8.190252 24 C 6.378834 8.546131 4.250992 3.510431 7.362589 25 C 5.547816 7.735210 2.869658 4.834082 6.661040 26 C 3.987744 4.264527 4.440456 11.389590 4.582984 27 C 4.332513 4.299988 5.227953 11.612542 4.652974 28 C 5.402570 4.840031 6.576726 12.943878 5.477665 29 C 6.096975 5.319718 7.230972 14.001160 6.166654 30 C 5.857401 5.286996 6.687476 13.824782 6.113161 31 C 4.870273 4.779163 5.350013 12.580558 5.370568 32 H 2.098774 2.151100 6.358170 9.699307 1.080449 33 H 3.230766 2.148938 6.126417 12.281199 3.148186 34 H 3.150502 4.899666 2.014178 8.194377 4.260276 35 H 5.106709 6.113582 3.321533 10.946372 6.145229 36 H 6.940922 8.957838 3.350043 7.703747 8.247787 37 H 6.925713 9.130293 4.066797 5.637159 8.143812 38 H 8.114098 10.352556 5.836259 3.484154 9.172024 39 H 6.637088 8.692217 4.894429 3.489060 7.496902 40 H 5.131422 7.207565 2.519781 5.651058 6.214324 41 H 4.121581 4.356229 4.998770 10.840697 4.443320 42 H 7.034651 6.027885 8.306538 15.012986 6.976940 43 H 6.654317 5.975673 7.432191 14.712747 6.891118 44 H 3.260158 3.978139 4.038421 10.910284 4.128315 45 H 2.507685 4.192817 2.725440 9.139196 3.744964 46 H 5.566469 6.846308 2.972456 9.619733 6.560271 47 H 6.612983 7.848083 3.467484 10.531995 7.687564 48 H 6.029049 6.828491 4.172813 11.314985 6.890310 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823536 3.914539 2.549997 1.534531 0.000000 16 C 5.431632 2.956351 2.519633 1.506445 2.483365 17 C 7.213131 4.762216 4.813495 3.913986 4.678850 18 C 6.667166 4.353033 4.272872 3.670876 4.347064 19 C 10.385679 8.933500 8.946995 8.926930 9.259638 20 C 7.386334 5.330571 5.292675 4.938318 5.478916 21 C 8.372712 6.360323 6.527320 6.144205 6.769037 22 C 9.256051 7.441139 7.598466 7.344075 7.883144 23 C 9.257047 7.635320 7.636886 7.540431 7.922628 24 C 8.374763 6.804529 6.617276 6.602957 6.862168 25 C 7.393698 5.607241 5.359706 5.239840 5.551404 26 C 3.205042 2.505160 1.524030 2.531367 3.009602 27 C 3.569671 3.563509 2.535950 3.625587 3.681190 28 C 4.204111 4.693594 3.806597 4.771750 4.692899 29 C 4.523415 5.049162 4.346903 5.122644 5.146821 30 C 4.235858 4.365413 3.842879 4.415226 4.688501 31 C 3.582363 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178715 6.607733 7.554655 33 H 1.081590 2.861299 3.526454 4.816835 5.837206 34 H 4.286252 2.623742 1.931510 2.535162 3.104359 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138279 5.720034 5.871752 4.950026 5.679498 37 H 8.608143 6.503344 6.806551 6.303174 7.046142 38 H 10.094324 8.299875 8.557978 8.275947 8.865310 39 H 8.629161 7.271577 6.968786 7.084552 7.205258 40 H 6.840859 5.127847 4.648336 4.614642 4.772327 41 H 3.862412 3.811517 2.736678 3.877045 3.824733 42 H 5.346664 6.093769 5.429759 6.175058 6.117196 43 H 4.899800 5.042317 4.687669 5.084944 5.405496 44 H 2.747931 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982374 4.193079 2.765704 2.163124 1.091755 47 H 6.787216 4.713366 3.502532 2.171119 1.092226 48 H 5.787528 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763763 10.335500 6.785590 27 C 4.890113 7.258678 6.596398 10.621769 7.433173 28 C 6.140460 8.542989 7.946295 11.971170 8.814872 29 C 6.575292 8.973359 8.565770 12.989017 9.583415 30 C 5.852853 8.173779 7.947286 12.763683 9.096319 31 C 4.503860 6.807995 6.584597 11.500508 7.753969 32 H 6.773957 7.998829 7.095087 8.946400 7.191454 33 H 5.693391 7.603799 7.196349 11.290241 8.066537 34 H 2.520435 4.276880 3.260453 7.141402 3.854668 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934538 37 H 4.817412 2.737757 2.724222 4.589512 2.159782 38 H 6.862662 5.071584 4.650640 2.671212 3.405930 39 H 6.184770 5.878038 4.636286 2.673148 3.405366 40 H 3.773060 4.023582 2.683426 4.600161 2.149240 41 H 4.929687 7.190512 6.351826 9.893572 7.003714 42 H 7.640946 10.040320 9.644300 14.015373 10.657398 43 H 6.484590 8.710030 8.627452 13.633671 9.850296 44 H 3.350852 5.077154 4.945556 9.820703 6.065257 45 H 2.564659 3.917635 3.498753 8.054191 4.423629 46 H 2.756094 4.794452 4.178841 8.560506 5.074246 47 H 2.696592 4.495726 4.397934 9.428070 5.583097 48 H 3.437422 5.712131 5.401738 10.235172 6.524646 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093788 9.061956 7.971361 6.754728 27 C 8.751028 9.672308 9.444916 8.241365 7.146400 28 C 10.132828 11.058624 10.814647 9.593381 8.518180 29 C 10.859758 11.884550 11.769892 10.607422 9.452314 30 C 10.304330 11.425936 11.472126 10.405692 9.165778 31 C 8.940044 10.082324 10.183048 9.164749 7.896087 32 H 7.982300 8.432867 8.146318 7.365732 6.854276 33 H 9.077824 10.047902 10.109704 9.213159 8.150506 34 H 5.174320 6.057494 5.889044 4.773834 3.597133 35 H 6.796318 8.068478 8.396097 7.547152 6.170820 36 H 2.925987 4.245393 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343129 9.149840 8.788604 7.530013 6.536116 42 H 11.939418 12.954796 12.814472 11.632907 10.497719 43 H 11.007509 12.181122 12.313523 11.296706 10.024916 44 H 7.008688 8.169663 8.492679 7.736778 6.502438 45 H 5.355990 6.449628 6.740538 6.029438 4.845817 46 H 6.431660 7.417014 7.286545 6.129613 4.898092 47 H 6.784149 7.936652 8.077200 7.109235 5.797287 48 H 7.829247 8.930228 8.921021 7.809530 6.527330 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554543 5.485316 6.280361 7.059671 7.113785 33 H 3.026884 3.487303 3.855216 3.856307 3.435121 34 H 3.200808 3.615168 5.001466 5.883197 5.640055 35 H 2.739970 4.020298 4.968254 5.018360 4.062288 36 H 7.287996 8.332393 9.610023 10.006613 9.160413 37 H 8.325717 9.172176 10.535254 11.145497 10.466500 38 H 10.066369 10.689637 12.075833 12.870025 12.364825 39 H 8.212244 8.300854 9.605831 10.714754 10.652792 40 H 5.947422 6.223840 7.576544 8.563056 8.369565 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950438 4.019818 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350327 3.701521 4.811676 5.527908 5.299260 47 H 4.010481 4.736433 5.665495 5.999399 5.443903 48 H 2.669618 3.181067 3.946565 4.291779 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409395 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436317 4.886843 4.869240 0.000000 35 H 2.792341 7.124760 4.744673 3.536193 0.000000 36 H 7.799157 8.818213 8.532615 5.316182 5.198979 37 H 9.084516 8.445300 9.245014 5.701585 6.801164 38 H 11.008112 9.197429 10.888861 7.080191 8.937884 39 H 9.483494 7.405252 9.496128 5.052336 8.091735 40 H 7.155467 6.468719 7.561448 2.809087 5.629089 41 H 3.371488 5.128934 4.060113 3.180577 4.515074 42 H 3.388359 7.822325 4.617702 6.935595 6.025900 43 H 2.133850 7.911372 3.967268 6.558013 4.529554 44 H 2.788527 5.163079 2.713082 3.618782 2.592108 45 H 4.095022 4.590956 3.806556 2.511055 3.091582 46 H 4.293510 7.293228 6.157311 2.655540 3.062373 47 H 4.447100 8.529561 6.765455 3.931339 2.517695 48 H 3.119442 7.773439 5.643898 3.749569 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267232 8.877230 10.190188 7.484675 5.566168 42 H 11.068924 12.228631 13.944417 11.701685 9.589299 43 H 9.644344 11.083468 13.086457 11.598459 9.273426 44 H 5.964877 7.004241 8.971384 8.267012 6.075210 45 H 4.825018 5.460594 7.270230 6.604240 4.538310 46 H 5.807129 6.867423 8.445336 6.357607 4.010994 47 H 5.388787 6.974138 8.871882 7.525352 5.128730 48 H 6.710644 8.108241 9.922753 8.076022 5.683270 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947208 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530337 6.492396 6.135801 4.755697 4.369866 47 H 4.901908 6.921627 6.028562 4.926375 4.844849 48 H 3.519744 5.195811 4.634684 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925929869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000030 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1612 1395. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000044 -0.000004261 -0.000002100 2 9 -0.000001187 -0.000001814 -0.000000537 3 9 0.000001982 0.000004336 0.000001502 4 8 0.000000694 0.000001271 0.000000429 5 7 -0.000002911 0.000000972 0.000001492 6 7 -0.000002956 0.000002104 0.000001921 7 7 -0.000003884 0.000003108 0.000002844 8 7 0.000000733 -0.000001343 -0.000000959 9 7 0.000001193 0.000001507 0.000000365 10 6 -0.000003752 0.000003236 0.000002761 11 6 -0.000003505 0.000001812 0.000001942 12 6 -0.000002012 -0.000000411 0.000000430 13 6 0.000000009 0.000000115 -0.000000030 14 6 0.000000910 -0.000001534 -0.000001028 15 6 0.000002858 -0.000001176 -0.000001479 16 6 0.000000580 -0.000002198 -0.000001292 17 6 0.000000001 -0.000003847 -0.000001883 18 6 0.000000412 -0.000002258 -0.000001200 19 6 0.000001035 0.000000929 0.000000079 20 6 0.000000602 -0.000001445 -0.000000913 21 6 -0.000000152 -0.000002232 -0.000001019 22 6 0.000000054 -0.000001498 -0.000000740 23 6 0.000000897 0.000000091 -0.000000192 24 6 0.000001611 0.000000902 -0.000000021 25 6 0.000001467 0.000000139 -0.000000396 26 6 0.000000302 0.000000627 0.000000211 27 6 0.000000954 0.000002273 0.000000823 28 6 0.000001152 0.000002790 0.000001091 29 6 0.000000637 0.000001849 0.000000693 30 6 -0.000000242 0.000000298 0.000000183 31 6 -0.000000304 -0.000000360 0.000000078 32 1 -0.000004071 0.000004185 0.000003315 33 1 -0.000003496 0.000001311 0.000001679 34 1 0.000000710 0.000000846 0.000000180 35 1 0.000000318 -0.000002463 -0.000001302 36 1 -0.000000262 -0.000004841 -0.000002304 37 1 -0.000000897 -0.000003424 -0.000001415 38 1 -0.000000583 -0.000002078 -0.000000865 39 1 0.000002318 0.000002123 0.000000313 40 1 0.000002035 0.000000752 -0.000000268 41 1 0.000001486 0.000003046 0.000001005 42 1 0.000000727 0.000002364 0.000000918 43 1 -0.000000745 -0.000000501 -0.000000048 44 1 -0.000002571 -0.000001270 0.000000195 45 1 -0.000002160 -0.000000825 0.000000229 46 1 0.000003405 -0.000000189 -0.000001168 47 1 0.000003471 -0.000002254 -0.000002193 48 1 0.000003093 -0.000000764 -0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004841 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000039 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= -4.00D-11 DEPred=-4.86D-11 R= 8.23D-01 Trust test= 8.23D-01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.37792368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71635 0.28365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 -0.00000 0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 0.00000 -0.00000 2.64535 R35 2.61887 0.00000 -0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 0.00000 2.62909 R49 2.04710 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 0.000007 0.000004 NO Predicted change in Energy=-5.845779D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963168 7.935166 6.652506 2 9 0 -2.032119 10.792583 2.892838 3 9 0 2.331526 9.568305 -0.072467 4 8 0 1.107682 8.410882 4.417648 5 7 0 1.139603 11.153858 5.063907 6 7 0 2.169604 10.877907 5.888361 7 7 0 2.735992 12.511849 4.433112 8 7 0 -0.479091 7.355689 6.488460 9 7 0 3.707057 4.240182 12.055740 10 6 0 3.099842 11.716717 5.474162 11 6 0 1.497558 12.123468 4.200607 12 6 0 -0.086614 10.387383 5.130827 13 6 0 -0.046796 9.169959 4.171860 14 6 0 -1.327762 8.298846 4.358225 15 6 0 -1.293961 7.069437 3.440513 16 6 0 -1.458096 7.853049 5.791282 17 6 0 -2.195134 7.250794 8.028176 18 6 0 -0.874520 7.014101 7.766938 19 6 0 2.935994 4.712658 11.333159 20 6 0 0.108774 6.431313 8.698233 21 6 0 -0.140785 6.387422 10.075637 22 6 0 0.780809 5.822364 10.942782 23 6 0 1.975721 5.298455 10.436280 24 6 0 2.241157 5.346133 9.063895 25 6 0 1.310406 5.910254 8.204081 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164451 9.370394 1.952909 28 6 0 1.249238 9.868023 0.661422 29 6 0 0.262428 10.663485 0.101317 30 6 0 -0.854616 10.967664 0.872861 31 6 0 -0.938850 10.468372 2.161513 32 1 0 4.072621 11.761354 5.942221 33 1 0 0.829890 12.506548 3.440801 34 1 0 1.008736 8.009113 5.298368 35 1 0 -2.196731 8.914572 4.111028 36 1 0 -2.751933 7.043141 8.929626 37 1 0 -1.053434 6.814242 10.477922 38 1 0 0.587602 5.791360 12.009055 39 1 0 3.170271 4.940200 8.680036 40 1 0 1.505440 5.945609 7.138539 41 1 0 1.961427 8.760572 2.358342 42 1 0 0.373061 11.032145 -0.911275 43 1 0 -1.659542 11.585407 0.492336 44 1 0 -0.930267 11.037347 4.891361 45 1 0 -0.179709 10.045047 6.163226 46 1 0 -0.401042 6.477161 3.649875 47 1 0 -2.177320 6.448398 3.604668 48 1 0 -1.274204 7.375597 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813189 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668267 4.225625 4.795681 0.000000 5 N 5.451272 3.860555 5.506087 2.818259 0.000000 6 N 5.965651 5.160902 6.105141 3.062170 1.347877 7 N 7.638859 5.297471 5.397062 4.412432 2.188721 8 N 2.556041 5.210820 7.472684 2.814168 4.367563 9 N 9.345573 12.642423 13.318197 9.082506 10.162502 10 C 7.242149 5.818444 5.997590 4.001683 2.080302 11 C 6.591795 3.992510 5.048121 3.739305 1.346685 12 C 4.074732 2.992954 5.795909 2.416925 1.447609 13 C 4.022878 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721913 3.834925 5.632897 2.919274 5.023957 16 C 1.735999 4.167894 7.189360 2.963320 4.262917 17 C 1.717763 6.240396 9.564618 5.028947 5.928007 18 C 2.540231 6.274856 8.846410 4.134957 5.338601 19 C 8.191043 11.527647 12.410922 8.052569 9.166220 20 C 3.985398 7.570119 9.576352 4.820779 6.047591 21 C 4.698849 8.635692 10.918532 6.137254 7.033899 22 C 6.073530 9.870017 11.737653 7.027421 7.944478 23 C 6.757352 10.156364 11.348655 6.831150 7.990445 24 C 6.293083 9.273978 10.065188 5.680234 7.137436 25 C 4.977056 7.951032 9.106331 4.542170 6.114348 26 C 5.237168 2.370959 3.619282 2.352255 2.969694 27 C 6.417425 3.622727 2.345928 2.645530 3.586039 28 C 7.574523 4.074474 1.341556 4.031443 4.587730 29 C 7.795273 3.615827 2.347506 4.941598 5.063320 30 C 6.859034 2.344670 3.606016 4.790957 4.645046 31 C 5.539316 1.354691 4.061545 3.675828 3.635072 32 H 8.040308 6.892395 6.634557 4.726610 3.121391 33 H 6.752768 3.380686 4.819879 4.219702 2.135455 34 H 4.197045 4.772954 5.746888 0.973076 3.156187 35 H 2.829447 2.244551 6.199525 3.356615 4.129589 36 H 2.454710 7.142776 10.642165 6.093052 6.854621 37 H 4.420109 8.620820 11.417247 6.629224 7.276898 38 H 6.774695 10.722900 12.777705 8.047473 8.791824 39 H 7.120378 9.736884 9.936254 5.870933 7.470578 40 H 4.915590 7.350746 8.112025 3.693106 5.618166 41 H 6.585801 4.512556 2.588095 2.256525 3.704496 42 H 8.827938 4.507056 2.584959 5.983988 6.025380 43 H 7.278145 2.555346 4.507364 5.757015 5.377798 44 H 4.105831 2.295231 6.118576 3.357970 2.080315 45 H 3.526846 3.832189 6.739247 2.715679 2.044150 46 H 4.207857 4.675081 5.556791 2.570019 5.122945 47 H 3.480999 4.404512 6.601881 3.911971 5.939083 48 H 4.616963 3.535664 4.887085 3.293605 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447665 6.414608 0.000000 9 N 9.190197 11.290168 7.630519 0.000000 10 C 1.319282 1.359561 5.732027 9.979201 0.000000 11 C 2.202630 1.318566 5.645629 11.345977 2.086793 12 C 2.430019 3.601009 3.344903 10.006719 3.469656 13 C 3.282665 4.356649 2.974069 10.027445 4.252446 14 C 4.606999 5.853981 2.479454 10.053551 5.703581 15 C 5.700236 6.844386 3.167954 10.355530 6.711070 16 C 4.724341 6.414002 1.300721 8.886790 5.983586 17 C 6.065121 8.057244 2.307928 7.753767 7.382698 18 C 5.265429 7.373970 1.381142 6.861435 6.570158 19 C 8.260961 10.415278 6.489955 1.157538 9.132991 20 C 5.649301 7.878226 2.466404 5.387165 6.875799 21 C 6.560155 8.810365 3.730928 4.830873 7.750910 22 C 7.282475 9.536653 4.876414 3.507834 8.368220 23 C 7.200795 9.415364 5.083659 2.596174 8.190259 24 C 6.378846 8.546139 4.250992 3.510431 7.362599 25 C 5.547825 7.735215 2.869658 4.834082 6.661047 26 C 3.987748 4.264527 4.440456 11.389592 4.582987 27 C 4.332518 4.299987 5.227953 11.612541 4.652978 28 C 5.402576 4.840030 6.576726 12.943877 5.477671 29 C 6.096981 5.319720 7.230973 14.001161 6.166659 30 C 5.857406 5.286999 6.687476 13.824784 6.113166 31 C 4.870277 4.779165 5.350014 12.580561 5.370572 32 H 2.098774 2.151100 6.358171 9.699318 1.080449 33 H 3.230766 2.148938 6.126419 12.281208 3.148186 34 H 3.150506 4.899664 2.014178 8.194378 4.260277 35 H 5.106709 6.113583 3.321534 10.946372 6.145229 36 H 6.940911 8.957830 3.350043 7.703747 8.247776 37 H 6.925708 9.130291 4.066798 5.637159 8.143807 38 H 8.114098 10.352558 5.836259 3.484154 9.172024 39 H 6.637104 8.692228 4.894429 3.489060 7.496917 40 H 5.131435 7.207572 2.519780 5.651058 6.214335 41 H 4.121587 4.356225 4.998770 10.840695 4.443323 42 H 7.034657 6.027888 8.306538 15.012986 6.976946 43 H 6.654321 5.975678 7.432192 14.712750 6.891123 44 H 3.260158 3.978141 4.038427 10.910295 4.128315 45 H 2.507683 4.192817 2.725446 9.139208 3.744963 46 H 5.566471 6.846305 2.972451 9.619725 6.560271 47 H 6.612984 7.848082 3.467480 10.531986 7.687564 48 H 6.029052 6.828490 4.172811 11.314978 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333027 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823534 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956351 2.519632 1.506445 2.483365 17 C 7.213127 4.762213 4.813493 3.913986 4.678852 18 C 6.667166 4.353034 4.272872 3.670875 4.347062 19 C 10.385687 8.933509 8.946997 8.926929 9.259632 20 C 7.386337 5.330576 5.292677 4.938318 5.478912 21 C 8.372715 6.360327 6.527321 6.144205 6.769034 22 C 9.256055 7.441145 7.598467 7.344074 7.883140 23 C 9.257054 7.635328 7.636888 7.540430 7.922622 24 C 8.374770 6.804538 6.617279 6.602956 6.862162 25 C 7.393704 5.607249 5.359709 5.239839 5.551397 26 C 3.205040 2.505160 1.524030 2.531367 3.009601 27 C 3.569667 3.563509 2.535950 3.625587 3.681190 28 C 4.204108 4.693594 3.806596 4.771750 4.692899 29 C 4.523414 5.049162 4.346903 5.122644 5.146820 30 C 4.235859 4.365413 3.842879 4.415226 4.688501 31 C 3.582364 3.090258 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178716 6.607733 7.554656 33 H 1.081590 2.861299 3.526451 4.816833 5.837202 34 H 4.286250 2.623744 1.931510 2.535160 3.104357 35 H 4.894160 2.767987 2.165905 1.093312 2.160812 36 H 8.138274 5.720030 5.871750 4.950027 5.679501 37 H 8.608143 6.503346 6.806551 6.303174 7.046141 38 H 10.094328 8.299880 8.557979 8.275947 8.865307 39 H 8.629170 7.271587 6.968789 7.084550 7.205249 40 H 6.840866 5.127855 4.648339 4.614641 4.772320 41 H 3.862406 3.811517 2.736678 3.877046 3.824733 42 H 5.346664 6.093769 5.429759 6.175059 6.117196 43 H 4.899802 5.042317 4.687669 5.084944 5.405496 44 H 2.747933 1.091580 2.187542 2.818089 4.240465 45 H 3.314352 1.091654 2.179216 2.761390 4.184374 46 H 5.982371 4.193079 2.765704 2.163124 1.091755 47 H 6.787215 4.713365 3.502532 2.171118 1.092226 48 H 5.787526 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937725 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763763 10.335501 6.785590 27 C 4.890112 7.258677 6.596398 10.621768 7.433172 28 C 6.140460 8.542988 7.946294 11.971170 8.814872 29 C 6.575292 8.973358 8.565770 12.989017 9.583415 30 C 5.852853 8.173778 7.947287 12.763685 9.096320 31 C 4.503860 6.807995 6.584597 11.500511 7.753971 32 H 6.773955 7.998819 7.095084 8.946410 7.191454 33 H 5.693391 7.603797 7.196350 11.290248 8.066540 34 H 2.520433 4.276877 3.260451 7.141403 3.854667 35 H 2.120299 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023582 2.683425 4.600161 2.149240 41 H 4.929687 7.190510 6.351824 9.893570 7.003712 42 H 7.640946 10.040320 9.644300 14.015374 10.657398 43 H 6.484590 8.710029 8.627452 13.633674 9.850297 44 H 3.350853 5.077152 4.945560 9.820714 6.065263 45 H 2.564659 3.917630 3.498756 8.054203 4.423635 46 H 2.756094 4.794454 4.178839 8.560498 5.074241 47 H 2.696592 4.495729 4.397932 9.428061 5.583092 48 H 3.437422 5.712133 5.401737 10.235166 6.524643 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093789 9.061958 7.971362 6.754729 27 C 8.751027 9.672307 9.444915 8.241365 7.146400 28 C 10.132827 11.058624 10.814646 9.593381 8.518180 29 C 10.859758 11.884550 11.769892 10.607422 9.452315 30 C 10.304332 11.425937 11.472128 10.405694 9.165779 31 C 8.940045 10.082326 10.183051 9.164751 7.896089 32 H 7.982296 8.432866 8.146325 7.365743 6.854284 33 H 9.077827 10.047907 10.109711 9.213165 8.150511 34 H 5.174318 6.057494 5.889045 4.773836 3.597135 35 H 6.796319 8.068479 8.396098 7.547152 6.170820 36 H 2.925987 4.245393 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343127 9.149838 8.788602 7.530012 6.536116 42 H 11.939418 12.954796 12.814473 11.632907 10.497719 43 H 11.007512 12.181125 12.313525 11.296708 10.024917 44 H 7.008694 8.169671 8.492689 7.736788 6.502446 45 H 5.355996 6.449636 6.740549 6.029450 4.845827 46 H 6.431655 7.417009 7.286537 6.129604 4.898084 47 H 6.784145 7.936647 8.077192 7.109226 5.797278 48 H 7.829245 8.930224 8.921016 7.809523 6.527325 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554547 5.485322 6.280369 7.059678 7.113791 33 H 3.026878 3.487294 3.855206 3.856300 3.435119 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287995 8.332391 9.610022 10.006613 9.160412 37 H 8.325717 9.172175 10.535253 11.145497 10.466502 38 H 10.066370 10.689636 12.075832 12.870026 12.364827 39 H 8.212246 8.300854 9.605831 10.714754 10.652794 40 H 5.947423 6.223841 7.576544 8.563056 8.369566 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350327 3.701521 4.811676 5.527908 5.299260 47 H 4.010481 4.736433 5.665495 5.999400 5.443903 48 H 2.669618 3.181067 3.946565 4.291779 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409399 0.000000 33 H 2.986500 4.162658 0.000000 34 H 4.436317 4.886844 4.869237 0.000000 35 H 2.792341 7.124760 4.744674 3.536192 0.000000 36 H 7.799155 8.818200 8.532612 5.316179 5.198979 37 H 9.084518 8.445291 9.245017 5.701583 6.801166 38 H 11.008114 9.197426 10.888867 7.080190 8.937885 39 H 9.483496 7.405268 9.496135 5.052339 8.091735 40 H 7.155469 6.468731 7.561452 2.809091 5.629088 41 H 3.371488 5.128939 4.060102 3.180576 4.515075 42 H 3.388359 7.822333 4.617696 6.935595 6.025900 43 H 2.133850 7.911378 3.967269 6.558013 4.529554 44 H 2.788526 5.163079 2.713085 3.618783 2.592108 45 H 4.095022 4.590954 3.806557 2.511057 3.091580 46 H 4.293510 7.293229 6.157305 2.655537 3.062373 47 H 4.447100 8.529561 6.765452 3.931337 2.517695 48 H 3.119442 7.773442 5.643894 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267230 8.877228 10.190185 7.484675 5.566168 42 H 11.068923 12.228631 13.944417 11.701685 9.589298 43 H 9.644343 11.083470 13.086460 11.598461 9.273427 44 H 5.964874 7.004245 8.971392 8.267023 6.075218 45 H 4.825012 5.460596 7.270236 6.604253 4.538321 46 H 5.807132 6.867421 8.445331 6.357597 4.010984 47 H 5.388791 6.974137 8.871878 7.525341 5.128720 48 H 6.710647 8.108240 9.922750 8.076014 5.683263 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947208 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530337 6.492396 6.135801 4.755698 4.369866 47 H 4.901908 6.921627 6.028562 4.926375 4.844848 48 H 3.519745 5.195811 4.634683 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925441022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1108 589. 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 2947 896. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000002 -0.000004323 -0.000002124 2 9 -0.000001203 -0.000001791 -0.000000514 3 9 0.000001979 0.000004322 0.000001480 4 8 0.000000662 0.000001256 0.000000424 5 7 -0.000002937 0.000000927 0.000001549 6 7 -0.000002842 0.000001969 0.000001828 7 7 -0.000003899 0.000003159 0.000002963 8 7 0.000000780 -0.000001226 -0.000000923 9 7 0.000001226 0.000001544 0.000000411 10 6 -0.000003787 0.000003226 0.000002658 11 6 -0.000003458 0.000001956 0.000001946 12 6 -0.000002081 -0.000000432 0.000000428 13 6 0.000000045 0.000000113 -0.000000047 14 6 0.000000915 -0.000001488 -0.000001022 15 6 0.000002859 -0.000001184 -0.000001491 16 6 0.000000589 -0.000002192 -0.000001292 17 6 -0.000000009 -0.000003902 -0.000001917 18 6 0.000000396 -0.000002264 -0.000001183 19 6 0.000000879 0.000000984 -0.000000087 20 6 0.000000594 -0.000001449 -0.000000930 21 6 -0.000000156 -0.000002260 -0.000000977 22 6 0.000000158 -0.000001558 -0.000000755 23 6 0.000000942 0.000000079 -0.000000139 24 6 0.000001617 0.000000919 0.000000081 25 6 0.000001505 0.000000123 -0.000000393 26 6 0.000000336 0.000000614 0.000000209 27 6 0.000000899 0.000002277 0.000000817 28 6 0.000001156 0.000002774 0.000001140 29 6 0.000000664 0.000001845 0.000000681 30 6 -0.000000253 0.000000346 0.000000161 31 6 -0.000000250 -0.000000413 0.000000114 32 1 -0.000004084 0.000004151 0.000003287 33 1 -0.000003535 0.000001340 0.000001707 34 1 0.000000716 0.000000855 0.000000172 35 1 0.000000318 -0.000002470 -0.000001298 36 1 -0.000000266 -0.000004863 -0.000002310 37 1 -0.000000916 -0.000003438 -0.000001420 38 1 -0.000000598 -0.000002077 -0.000000894 39 1 0.000002309 0.000002155 0.000000310 40 1 0.000002036 0.000000760 -0.000000269 41 1 0.000001470 0.000003032 0.000000986 42 1 0.000000728 0.000002377 0.000000915 43 1 -0.000000747 -0.000000474 -0.000000044 44 1 -0.000002560 -0.000001267 0.000000213 45 1 -0.000002162 -0.000000826 0.000000224 46 1 0.000003403 -0.000000193 -0.000001169 47 1 0.000003469 -0.000002253 -0.000002194 48 1 0.000003089 -0.000000763 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001838 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 0.000000061 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= -7.73D-12 DEPred=-5.85D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-8.35702145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 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D103 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.208377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963194 7.935089 6.652475 2 9 0 -2.032106 10.792612 2.892865 3 9 0 2.331505 9.568305 -0.072480 4 8 0 1.107673 8.410848 4.417627 5 7 0 1.139631 11.153822 5.063913 6 7 0 2.169649 10.877838 5.888332 7 7 0 2.736012 12.511824 4.433125 8 7 0 -0.479095 7.355694 6.488457 9 7 0 3.707076 4.240284 12.055774 10 6 0 3.099884 11.716653 5.474138 11 6 0 1.497570 12.123459 4.200637 12 6 0 -0.086593 10.387356 5.130839 13 6 0 -0.046796 9.169944 4.171857 14 6 0 -1.327772 8.298845 4.358218 15 6 0 -1.293992 7.069445 3.440493 16 6 0 -1.458106 7.853032 5.791271 17 6 0 -2.195156 7.250726 8.028147 18 6 0 -0.874532 7.014079 7.766926 19 6 0 2.936007 4.712737 11.333184 20 6 0 0.108768 6.431316 8.698229 21 6 0 -0.140806 6.387414 10.075630 22 6 0 0.780795 5.822381 10.942785 23 6 0 1.975727 5.298507 10.436295 24 6 0 2.241179 5.346196 9.063914 25 6 0 1.310421 5.910292 8.204091 26 6 0 0.049442 9.668489 2.734895 27 6 0 1.164439 9.370389 1.952900 28 6 0 1.249226 9.868032 0.661419 29 6 0 0.262423 10.663512 0.101328 30 6 0 -0.854612 10.967699 0.872883 31 6 0 -0.938845 10.468394 2.161530 32 1 0 4.072674 11.761267 5.942174 33 1 0 0.829886 12.506569 3.440861 34 1 0 1.008735 8.009086 5.298351 35 1 0 -2.196735 8.914584 4.111033 36 1 0 -2.751961 7.043046 8.929587 37 1 0 -1.053472 6.814207 10.477906 38 1 0 0.587577 5.791369 12.009056 39 1 0 3.170309 4.940292 8.680065 40 1 0 1.505468 5.945655 7.138551 41 1 0 1.961409 8.760551 2.358322 42 1 0 0.373055 11.032183 -0.911260 43 1 0 -1.659532 11.585458 0.492370 44 1 0 -0.930241 11.037332 4.891390 45 1 0 -0.179680 10.045009 6.163234 46 1 0 -0.401078 6.477157 3.649842 47 1 0 -2.177357 6.448415 3.604646 48 1 0 -1.274238 7.375616 2.392134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813214 0.000000 3 F 8.713567 5.416022 0.000000 4 O 4.668281 4.225625 4.795679 0.000000 5 N 5.451324 3.860548 5.506084 2.818264 0.000000 6 N 5.965715 5.160894 6.105109 3.062157 1.347877 7 N 7.638912 5.297456 5.397074 4.412453 2.188721 8 N 2.556042 5.210809 7.472685 2.814164 4.367536 9 N 9.345573 12.642393 13.318204 9.082499 10.162426 10 C 7.242211 5.818431 5.997565 4.001683 2.080302 11 C 6.591841 3.992497 5.048147 3.739330 1.346686 12 C 4.074779 2.992955 5.795910 2.416926 1.447609 13 C 4.022898 2.865366 4.881537 1.403364 2.477730 14 C 2.840869 2.976948 5.884974 2.438743 3.838876 15 C 3.721882 3.834929 5.632895 2.919272 5.023957 16 C 1.736000 4.167897 7.189360 2.963323 4.262922 17 C 1.717763 6.240406 9.564622 5.028958 5.928039 18 C 2.540231 6.274851 8.846413 4.134961 5.338595 19 C 8.191042 11.527619 12.410928 8.052562 9.166150 20 C 3.985398 7.570105 9.576357 4.820779 6.047561 21 C 4.698848 8.635676 10.918541 6.137262 7.033880 22 C 6.073529 9.869996 11.737663 7.027425 7.944443 23 C 6.757352 10.156340 11.348661 6.831145 7.990385 24 C 6.293084 9.273955 10.065191 5.680221 7.137362 25 C 4.977057 7.951015 9.106333 4.542157 6.114285 26 C 5.237183 2.370959 3.619282 2.352255 2.969689 27 C 6.417433 3.622727 2.345928 2.645528 3.586035 28 C 7.574530 4.074474 1.341556 4.031442 4.587725 29 C 7.795282 3.615827 2.347506 4.941597 5.063313 30 C 6.859047 2.344670 3.606016 4.790956 4.645038 31 C 5.539333 1.354691 4.061545 3.675827 3.635065 32 H 8.040374 6.892381 6.634517 4.726604 3.121390 33 H 6.752803 3.380672 4.819940 4.219736 2.135455 34 H 4.197064 4.772954 5.746887 0.973076 3.156177 35 H 2.829451 2.244555 6.199524 3.356615 4.129589 36 H 2.454710 7.142790 10.642170 6.093065 6.854663 37 H 4.420107 8.620805 11.417258 6.629238 7.276900 38 H 6.774693 10.722877 12.777717 8.047481 8.791796 39 H 7.120379 9.736860 9.936254 5.870911 7.470486 40 H 4.915593 7.350732 8.112022 3.693080 5.618092 41 H 6.585807 4.512556 2.588095 2.256523 3.704495 42 H 8.827946 4.507056 2.584959 5.983987 6.025373 43 H 7.278160 2.555346 4.507364 5.757014 5.377790 44 H 4.105877 2.295233 6.118581 3.357970 2.080314 45 H 3.526907 3.832194 6.739246 2.715678 2.044151 46 H 4.207827 4.675084 5.556788 2.570016 5.122945 47 H 3.480948 4.404518 6.601879 3.911969 5.939084 48 H 4.616935 3.535669 4.887084 3.293604 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447639 6.414592 0.000000 9 N 9.190111 11.290090 7.630519 0.000000 10 C 1.319282 1.359561 5.732007 9.979114 0.000000 11 C 2.202630 1.318566 5.645610 11.345904 2.086793 12 C 2.430019 3.601009 3.344871 10.006655 3.469657 13 C 3.282655 4.356656 2.974058 10.027425 4.252442 14 C 4.606995 5.853986 2.479456 10.053555 5.703580 15 C 5.700227 6.844395 3.167978 10.355574 6.711066 16 C 4.724350 6.414011 1.300721 8.886791 5.983596 17 C 6.065169 8.057280 2.307928 7.753766 7.382745 18 C 5.265433 7.373972 1.381142 6.861434 6.570165 19 C 8.260883 10.415209 6.489956 1.157538 9.132914 20 C 5.649275 7.878205 2.466405 5.387165 6.875779 21 C 6.560150 8.810355 3.730927 4.830872 7.750909 22 C 7.282449 9.536625 4.876414 3.507833 8.368198 23 C 7.200729 9.415308 5.083660 2.596173 8.190197 24 C 6.378753 8.546069 4.250994 3.510431 7.362513 25 C 5.547749 7.735161 2.869661 4.834082 6.660980 26 C 3.987728 4.264529 4.440450 11.389578 4.582972 27 C 4.332490 4.299997 5.227951 11.612538 4.652958 28 C 5.402547 4.840035 6.576725 12.943875 5.477646 29 C 6.096955 5.319715 7.230970 14.001152 6.166634 30 C 5.857385 5.286987 6.687471 13.824766 6.113143 31 C 4.870260 4.779155 5.350006 12.580540 5.370554 32 H 2.098774 2.151100 6.358153 9.699225 1.080449 33 H 3.230766 2.148938 6.126401 12.281141 3.148186 34 H 3.150482 4.899669 2.014178 8.194368 4.260265 35 H 5.106708 6.113582 3.321531 10.946368 6.145227 36 H 6.940973 8.957877 3.350043 7.703744 8.247838 37 H 6.925734 9.130302 4.066795 5.637159 8.143835 38 H 8.114085 10.352537 5.836258 3.484153 9.172014 39 H 6.636983 8.692136 4.894432 3.489060 7.496800 40 H 5.131336 7.207506 2.519786 5.651058 6.214246 41 H 4.121558 4.356245 4.998770 10.840699 4.443307 42 H 7.034631 6.027881 8.306536 15.012979 6.976919 43 H 6.654304 5.975660 7.432186 14.712728 6.891100 44 H 3.260162 3.978134 4.038392 10.910223 4.128315 45 H 2.507692 4.192817 2.725405 9.139132 3.744968 46 H 5.566459 6.846318 2.972481 9.619782 6.560267 47 H 6.612977 7.848090 3.467508 10.532044 7.687562 48 H 6.029039 6.828498 4.172830 11.315022 6.890304 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333039 1.550266 0.000000 14 C 4.757632 2.549382 1.560269 0.000000 15 C 5.823547 3.914540 2.549997 1.534531 0.000000 16 C 5.431638 2.956353 2.519634 1.506445 2.483365 17 C 7.213154 4.762235 4.813504 3.913986 4.678839 18 C 6.667162 4.353022 4.272870 3.670877 4.347072 19 C 10.385621 8.933448 8.946978 8.926933 9.259673 20 C 7.386312 5.330544 5.292668 4.938320 5.478936 21 C 8.372695 6.360302 6.527316 6.144205 6.769051 22 C 9.256021 7.441108 7.598458 7.344076 7.883166 23 C 9.256999 7.635274 7.636871 7.540434 7.922660 24 C 8.374707 6.804476 6.617258 6.602963 6.862207 25 C 7.393653 5.607194 5.359690 5.239845 5.551438 26 C 3.205052 2.505160 1.524030 2.531367 3.009603 27 C 3.569691 3.563509 2.535949 3.625586 3.681190 28 C 4.204128 4.693594 3.806596 4.771749 4.692898 29 C 4.523424 5.049164 4.346903 5.122644 5.146821 30 C 4.235858 4.365415 3.842879 4.415227 4.688503 31 C 3.582362 3.090258 2.554043 3.111856 3.648935 32 H 3.129744 4.454817 5.178708 6.607730 7.554648 33 H 1.081590 2.861297 3.526471 4.816843 5.837223 34 H 4.286257 2.623733 1.931509 2.535168 3.104371 35 H 4.894160 2.767989 2.165905 1.093312 2.160812 36 H 8.138310 5.720060 5.871764 4.950026 5.679483 37 H 8.608140 6.503336 6.806552 6.303172 7.046147 38 H 10.094298 8.299848 8.557972 8.275947 8.865329 39 H 8.629092 7.271515 6.968763 7.084558 7.205303 40 H 6.840808 5.127794 4.648315 4.614650 4.772370 41 H 3.862437 3.811517 2.736677 3.877044 3.824731 42 H 5.346673 6.093770 5.429759 6.175059 6.117196 43 H 4.899794 5.042319 4.687669 5.084945 5.405498 44 H 2.747923 1.091580 2.187542 2.818086 4.240465 45 H 3.314349 1.091653 2.179216 2.761392 4.184375 46 H 5.982388 4.193079 2.765703 2.163124 1.091755 47 H 6.787225 4.713366 3.502533 2.171119 1.092226 48 H 5.787540 4.240470 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610105 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026194 2.502235 3.721930 1.400517 22 C 5.972799 4.403586 3.774432 2.455333 2.420837 23 C 6.316095 5.196788 4.265289 1.438636 2.790997 24 C 5.538874 4.937724 3.764527 2.456348 2.420410 25 C 4.154597 3.757232 2.486660 3.723962 1.399860 26 C 3.861349 6.237172 5.763762 10.335488 6.785585 27 C 4.890113 7.258683 6.596400 10.621765 7.433173 28 C 6.140460 8.542994 7.946296 11.971168 8.814873 29 C 6.575292 8.973364 8.565770 12.989009 9.583413 30 C 5.852854 8.173785 7.947285 12.763669 9.096314 31 C 4.503862 6.808003 6.584595 11.500491 7.753962 32 H 6.773966 7.998873 7.095095 8.946328 7.191438 33 H 5.693395 7.603812 7.196341 11.290188 8.066514 34 H 2.520442 4.276893 3.260459 7.141393 3.854669 35 H 2.120298 4.255844 4.327319 9.806121 5.703011 36 H 3.489866 1.079702 2.208475 6.600045 2.934538 37 H 4.817410 2.737757 2.724222 4.589511 2.159782 38 H 6.862661 5.071583 4.650639 2.671212 3.405930 39 H 6.184773 5.878037 4.636287 2.673148 3.405366 40 H 3.773065 4.023582 2.683427 4.600161 2.149240 41 H 4.929687 7.190516 6.351828 9.893573 7.003716 42 H 7.640947 10.040325 9.644301 14.015367 10.657397 43 H 6.484591 8.710036 8.627450 13.633653 9.850289 44 H 3.350849 5.077168 4.945541 9.820646 6.065224 45 H 2.564663 3.917660 3.498740 8.054130 4.423594 46 H 2.756094 4.794443 4.178854 8.560552 5.074274 47 H 2.696590 4.495707 4.397943 9.428116 5.583122 48 H 3.437421 5.712122 5.401746 10.235207 6.524665 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407386 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042887 9.093783 9.061946 7.971349 6.754718 27 C 8.751031 9.672310 9.444914 8.241360 7.146395 28 C 10.132831 11.058626 10.814646 9.593377 8.518177 29 C 10.859756 11.884547 11.769886 10.607416 9.452310 30 C 10.304324 11.425926 11.472114 10.405681 9.165770 31 C 8.940036 10.082313 10.183034 9.164735 7.896077 32 H 7.982304 8.432850 8.146261 7.365649 6.854212 33 H 9.077801 10.047868 10.109659 9.213111 8.150469 34 H 5.174327 6.057497 5.889039 4.773821 3.597120 35 H 6.796311 8.068472 8.396093 7.547152 6.170821 36 H 2.925987 4.245392 5.259717 5.275300 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343137 9.149848 8.788606 7.530010 6.536113 42 H 11.939417 12.954794 12.814468 11.632903 10.497716 43 H 11.007500 12.181109 12.313508 11.296694 10.024907 44 H 7.008658 8.169623 8.492628 7.736723 6.502391 45 H 5.355964 6.449590 6.740482 6.029373 4.845759 46 H 6.431683 7.417046 7.286587 6.129662 4.898136 47 H 6.784165 7.936679 8.077241 7.109286 5.797332 48 H 7.829261 8.930249 8.921053 7.809568 6.527364 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554526 5.485293 6.280333 7.059643 7.113762 33 H 3.026910 3.487346 3.855260 3.856339 3.435137 34 H 3.200807 3.615167 5.001465 5.883197 5.640055 35 H 2.739971 4.020297 4.968254 5.018361 4.062290 36 H 7.288005 8.332399 9.610029 10.006620 9.160422 37 H 8.325717 9.172182 10.535259 11.145497 10.466495 38 H 10.066365 10.689641 12.075836 12.870022 12.364815 39 H 8.212229 8.300844 9.605825 10.714746 10.652780 40 H 5.947410 6.223831 7.576538 8.563051 8.369558 41 H 2.149831 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409440 3.874854 3.382159 2.167212 1.083657 44 H 2.735687 3.975061 4.900000 4.950443 4.019822 45 H 3.456556 4.470870 5.687097 6.109395 5.412459 46 H 3.350327 3.701519 4.811674 5.527907 5.299261 47 H 4.010483 4.736433 5.665495 5.999401 5.443906 48 H 2.669621 3.181067 3.946565 4.291780 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409377 0.000000 33 H 2.986512 4.162658 0.000000 34 H 4.436317 4.886829 4.869252 0.000000 35 H 2.792343 7.124758 4.744673 3.536197 0.000000 36 H 7.799166 8.818271 8.532633 5.316196 5.198980 37 H 9.084511 8.445333 9.245000 5.701598 6.801155 38 H 11.008101 9.197426 10.888829 7.080198 8.937876 39 H 9.483478 7.405135 9.496073 5.052315 8.091737 40 H 7.155457 6.468633 7.561410 2.809061 5.629094 41 H 3.371487 5.128912 4.060159 3.180575 4.515073 42 H 3.388359 7.822295 4.617734 6.935595 6.025900 43 H 2.133850 7.911350 3.967271 6.558013 4.529556 44 H 2.788530 5.163080 2.713069 3.618773 2.592108 45 H 4.095024 4.590961 3.806550 2.511043 3.091586 46 H 4.293511 7.293220 6.157333 2.655553 3.062373 47 H 4.447103 8.529556 6.765469 3.931350 2.517696 48 H 3.119445 7.773428 5.643921 3.749580 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267237 8.877241 10.190197 7.484668 5.566158 42 H 11.068930 12.228631 13.944415 11.701678 9.589295 43 H 9.644353 11.083459 13.086443 11.598445 9.273419 44 H 5.964899 7.004222 8.971347 8.266950 6.075161 45 H 4.825052 5.460585 7.270197 6.604165 4.538245 46 H 5.807115 6.867436 8.445365 6.357664 4.011047 47 H 5.388762 6.974140 8.871903 7.525413 5.128786 48 H 6.710631 8.108245 9.922771 8.076068 5.683311 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467864 5.947214 4.492625 0.000000 45 H 4.550984 7.164391 6.059839 1.779223 0.000000 46 H 3.530334 6.492395 6.135802 4.755696 4.369865 47 H 4.901906 6.921628 6.028566 4.926374 4.844851 48 H 3.519744 5.195812 4.634686 4.446659 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367021 0.0722911 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0929695496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000055 -0.000020 0.000017 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3083 757. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000216 -0.000004180 -0.000002062 2 9 -0.000001019 -0.000001906 -0.000000477 3 9 0.000001981 0.000004343 0.000001526 4 8 0.000000844 0.000001195 0.000000468 5 7 -0.000002788 0.000001649 0.000001261 6 7 -0.000003033 0.000001823 0.000001706 7 7 -0.000004106 0.000002886 0.000002345 8 7 0.000000657 -0.000001438 -0.000001013 9 7 0.000001070 0.000001532 0.000000230 10 6 -0.000003742 0.000003430 0.000003334 11 6 -0.000003723 0.000001485 0.000002146 12 6 -0.000001792 -0.000000414 0.000000385 13 6 -0.000000144 0.000000160 -0.000000022 14 6 0.000000960 -0.000001697 -0.000001013 15 6 0.000002926 -0.000001079 -0.000001400 16 6 0.000000485 -0.000002276 -0.000001234 17 6 -0.000000028 -0.000003858 -0.000001881 18 6 0.000000464 -0.000002231 -0.000001174 19 6 0.000001469 0.000000737 0.000000526 20 6 0.000000628 -0.000001440 -0.000000844 21 6 -0.000000130 -0.000002239 -0.000001191 22 6 -0.000000116 -0.000001397 -0.000000802 23 6 0.000000772 0.000000137 -0.000000406 24 6 0.000001590 0.000000925 -0.000000131 25 6 0.000001352 0.000000205 -0.000000325 26 6 -0.000000003 0.000000700 0.000000288 27 6 0.000001204 0.000002180 0.000000708 28 6 0.000001097 0.000002840 0.000000951 29 6 0.000000567 0.000001912 0.000000745 30 6 -0.000000179 0.000000176 0.000000321 31 6 -0.000000555 -0.000000167 -0.000000110 32 1 -0.000003908 0.000004219 0.000003374 33 1 -0.000003372 0.000001299 0.000001784 34 1 0.000000664 0.000000856 0.000000268 35 1 0.000000310 -0.000002378 -0.000001373 36 1 -0.000000285 -0.000004852 -0.000002304 37 1 -0.000000884 -0.000003436 -0.000001415 38 1 -0.000000547 -0.000002100 -0.000000807 39 1 0.000002316 0.000002103 0.000000347 40 1 0.000002028 0.000000747 -0.000000305 41 1 0.000001541 0.000003041 0.000001021 42 1 0.000000733 0.000002341 0.000000961 43 1 -0.000000666 -0.000000571 -0.000000017 44 1 -0.000002650 -0.000001212 0.000000090 45 1 -0.000002136 -0.000000869 0.000000280 46 1 0.000003372 -0.000000176 -0.000001191 47 1 0.000003437 -0.000002267 -0.000002188 48 1 0.000003120 -0.000000737 -0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004852 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000108 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= 3.32D-11 DEPred=-3.21D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.06436844D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39494 0.60506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 -0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 -0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 -0.00000 0.00000 -0.00000 1.93669 A28 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 0.00000 1.88912 A33 1.91554 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 -0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 0.00000 -0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 -0.00000 0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20443 A48 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A49 2.09052 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A50 2.08113 0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 -0.00000 0.00000 2.10433 A56 2.09140 -0.00000 -0.00000 0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 -0.00000 0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 -0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 -0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 -0.00000 0.00000 2.10142 A72 2.06992 -0.00000 -0.00000 0.00000 -0.00000 2.06992 A73 2.07331 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.684573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963179 7.935133 6.652493 2 9 0 -2.032113 10.792596 2.892851 3 9 0 2.331514 9.568304 -0.072474 4 8 0 1.107679 8.410868 4.417640 5 7 0 1.139616 11.153843 5.063910 6 7 0 2.169622 10.877879 5.888351 7 7 0 2.736005 12.511834 4.433116 8 7 0 -0.479093 7.355691 6.488459 9 7 0 3.707065 4.240227 12.055755 10 6 0 3.099861 11.716689 5.474154 11 6 0 1.497567 12.123461 4.200618 12 6 0 -0.086605 10.387373 5.130832 13 6 0 -0.046796 9.169953 4.171859 14 6 0 -1.327766 8.298846 4.358222 15 6 0 -1.293975 7.069441 3.440504 16 6 0 -1.458100 7.853042 5.791278 17 6 0 -2.195144 7.250764 8.028163 18 6 0 -0.874525 7.014091 7.766933 19 6 0 2.936000 4.712693 11.333170 20 6 0 0.108771 6.431314 8.698231 21 6 0 -0.140796 6.387415 10.075634 22 6 0 0.780801 5.822368 10.942783 23 6 0 1.975724 5.298478 10.436287 24 6 0 2.241168 5.346164 9.063904 25 6 0 1.310414 5.910274 8.204086 26 6 0 0.049443 9.668488 2.734894 27 6 0 1.164445 9.370391 1.952904 28 6 0 1.249231 9.868026 0.661420 29 6 0 0.262424 10.663496 0.101321 30 6 0 -0.854615 10.967679 0.872870 31 6 0 -0.938848 10.468382 2.161521 32 1 0 4.072644 11.761316 5.942205 33 1 0 0.829894 12.506553 3.440822 34 1 0 1.008736 8.009103 5.298362 35 1 0 -2.196732 8.914578 4.111031 36 1 0 -2.751946 7.043099 8.929609 37 1 0 -1.053454 6.814219 10.477915 38 1 0 0.587588 5.791357 12.009054 39 1 0 3.170291 4.940247 8.680050 40 1 0 1.505455 5.945635 7.138545 41 1 0 1.961418 8.760563 2.358332 42 1 0 0.373056 11.032161 -0.911269 43 1 0 -1.659539 11.585428 0.492352 44 1 0 -0.930255 11.037342 4.891373 45 1 0 -0.179696 10.045032 6.163229 46 1 0 -0.401058 6.477160 3.649861 47 1 0 -2.177337 6.448407 3.604658 48 1 0 -1.274218 7.375606 2.392144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813199 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668274 4.225624 4.795681 0.000000 5 N 5.451295 3.860552 5.506087 2.818261 0.000000 6 N 5.965678 5.160898 6.105132 3.062166 1.347877 7 N 7.638882 5.297466 5.397067 4.412438 2.188721 8 N 2.556041 5.210814 7.472685 2.814167 4.367552 9 N 9.345573 12.642409 13.318202 9.082503 10.162469 10 C 7.242175 5.818439 5.997583 4.001683 2.080302 11 C 6.591816 3.992505 5.048130 3.739313 1.346685 12 C 4.074753 2.992953 5.795910 2.416925 1.447609 13 C 4.022887 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438743 3.838876 15 C 3.721899 3.834925 5.632895 2.919274 5.023957 16 C 1.735999 4.167894 7.189359 2.963321 4.262919 17 C 1.717763 6.240399 9.564620 5.028952 5.928022 18 C 2.540231 6.274853 8.846412 4.134959 5.338600 19 C 8.191042 11.527634 12.410926 8.052566 9.166190 20 C 3.985398 7.570112 9.576355 4.820780 6.047579 21 C 4.698848 8.635685 10.918538 6.137259 7.033894 22 C 6.073529 9.870008 11.737660 7.027424 7.944465 23 C 6.757352 10.156353 11.348659 6.831148 7.990420 24 C 6.293084 9.273966 10.065189 5.680227 7.137402 25 C 4.977057 7.951023 9.106332 4.542163 6.114318 26 C 5.237174 2.370959 3.619282 2.352255 2.969692 27 C 6.417428 3.622727 2.345928 2.645530 3.586038 28 C 7.574525 4.074474 1.341556 4.031443 4.587729 29 C 7.795276 3.615827 2.347506 4.941598 5.063318 30 C 6.859038 2.344670 3.606016 4.790957 4.645043 31 C 5.539322 1.354691 4.061545 3.675827 3.635069 32 H 8.040336 6.892390 6.634546 4.726608 3.121391 33 H 6.752785 3.380681 4.819899 4.219713 2.135455 34 H 4.197053 4.772953 5.746889 0.973076 3.156182 35 H 2.829449 2.244552 6.199524 3.356615 4.129589 36 H 2.454710 7.142781 10.642167 6.093058 6.854640 37 H 4.420108 8.620815 11.417255 6.629232 7.276905 38 H 6.774694 10.722891 12.777713 8.047479 8.791816 39 H 7.120378 9.736871 9.936254 5.870921 7.470534 40 H 4.915592 7.350737 8.112022 3.693092 5.618129 41 H 6.585804 4.512556 2.588095 2.256525 3.704497 42 H 8.827940 4.507057 2.584959 5.983988 6.025378 43 H 7.278150 2.555346 4.507364 5.757015 5.377795 44 H 4.105852 2.295230 6.118578 3.357970 2.080314 45 H 3.526873 3.832189 6.739247 2.715679 2.044150 46 H 4.207844 4.675082 5.556789 2.570019 5.122945 47 H 3.480977 4.404513 6.601879 3.911971 5.939084 48 H 4.616950 3.535665 4.887083 3.293605 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447654 6.414600 0.000000 9 N 9.190159 11.290132 7.630519 0.000000 10 C 1.319282 1.359561 5.732017 9.979161 0.000000 11 C 2.202630 1.318566 5.645620 11.345944 2.086793 12 C 2.430019 3.601009 3.344890 10.006692 3.469656 13 C 3.282661 4.356651 2.974065 10.027437 4.252445 14 C 4.606997 5.853982 2.479455 10.053553 5.703580 15 C 5.700233 6.844388 3.167965 10.355549 6.711068 16 C 4.724345 6.414005 1.300721 8.886790 5.983590 17 C 6.065141 8.057260 2.307928 7.753767 7.382718 18 C 5.265431 7.373971 1.381142 6.861435 6.570161 19 C 8.260927 10.415246 6.489955 1.157538 9.132956 20 C 5.649290 7.878216 2.466404 5.387165 6.875790 21 C 6.560155 8.810363 3.730928 4.830873 7.750912 22 C 7.282466 9.536643 4.876415 3.507834 8.368212 23 C 7.200766 9.415338 5.083659 2.596174 8.190230 24 C 6.378803 8.546104 4.250992 3.510431 7.362557 25 C 5.547789 7.735187 2.869659 4.834082 6.661014 26 C 3.987741 4.264527 4.440454 11.389586 4.582982 27 C 4.332510 4.299990 5.227953 11.612541 4.652972 28 C 5.402567 4.840032 6.576725 12.943877 5.477664 29 C 6.096973 5.319718 7.230971 14.001158 6.166652 30 C 5.857399 5.286995 6.687474 13.824776 6.113159 31 C 4.870271 4.779162 5.350010 12.580552 5.370566 32 H 2.098774 2.151100 6.358162 9.699275 1.080449 33 H 3.230766 2.148938 6.126411 12.281178 3.148186 34 H 3.150495 4.899663 2.014178 8.194374 4.260270 35 H 5.106708 6.113582 3.321532 10.946370 6.145228 36 H 6.940937 8.957852 3.350043 7.703746 8.247803 37 H 6.925724 9.130302 4.066797 5.637159 8.143823 38 H 8.114096 10.352553 5.836259 3.484154 9.172023 39 H 6.637047 8.692180 4.894430 3.489060 7.496859 40 H 5.131387 7.207535 2.519782 5.651058 6.214289 41 H 4.121579 4.356231 4.998771 10.840698 4.443319 42 H 7.034649 6.027886 8.306537 15.012984 6.976939 43 H 6.654315 5.975672 7.432189 14.712740 6.891116 44 H 3.260159 3.978139 4.038413 10.910265 4.128315 45 H 2.507686 4.192817 2.725430 9.139176 3.744964 46 H 5.566467 6.846309 2.972464 9.619750 6.560270 47 H 6.612982 7.848084 3.467492 10.532012 7.687563 48 H 6.029048 6.828491 4.172819 11.314997 6.890309 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333031 1.550266 0.000000 14 C 4.757628 2.549382 1.560270 0.000000 15 C 5.823538 3.914539 2.549997 1.534531 0.000000 16 C 5.431634 2.956352 2.519633 1.506445 2.483365 17 C 7.213140 4.762224 4.813498 3.913986 4.678846 18 C 6.667165 4.353031 4.272872 3.670876 4.347066 19 C 10.385657 8.933483 8.946989 8.926931 9.259650 20 C 7.386327 5.330564 5.292673 4.938319 5.478923 21 C 8.372710 6.360319 6.527320 6.144205 6.769041 22 C 9.256043 7.441132 7.598464 7.344075 7.883151 23 C 9.257029 7.635306 7.636881 7.540432 7.922639 24 C 8.374739 6.804511 6.617269 6.602959 6.862182 25 C 7.393678 5.607224 5.359700 5.239841 5.551416 26 C 3.205044 2.505160 1.524030 2.531367 3.009601 27 C 3.569675 3.563510 2.535950 3.625587 3.681189 28 C 4.204115 4.693594 3.806596 4.771749 4.692897 29 C 4.523418 5.049162 4.346903 5.122644 5.146819 30 C 4.235858 4.365413 3.842878 4.415225 4.688500 31 C 3.582363 3.090257 2.554042 3.111854 3.648933 32 H 3.129744 4.454817 5.178713 6.607732 7.554653 33 H 1.081590 2.861298 3.526457 4.816836 5.837208 34 H 4.286250 2.623739 1.931510 2.535164 3.104364 35 H 4.894160 2.767988 2.165905 1.093312 2.160811 36 H 8.138291 5.720045 5.871756 4.950026 5.679493 37 H 8.608148 6.503347 6.806554 6.303174 7.046143 38 H 10.094320 8.299870 8.557978 8.275948 8.865316 39 H 8.629130 7.271554 6.968776 7.084553 7.205274 40 H 6.840834 5.127826 4.648326 4.614644 4.772343 41 H 3.862416 3.811517 2.736678 3.877045 3.824732 42 H 5.346667 6.093769 5.429759 6.175058 6.117194 43 H 4.899800 5.042317 4.687669 5.084944 5.405496 44 H 2.747930 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091653 2.179216 2.761391 4.184374 46 H 5.982376 4.193080 2.765704 2.163124 1.091755 47 H 6.787218 4.713366 3.502533 2.171119 1.092226 48 H 5.787529 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721930 1.400517 22 C 5.972799 4.403586 3.774432 2.455333 2.420837 23 C 6.316095 5.196789 4.265290 1.438636 2.790997 24 C 5.538873 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237168 5.763763 10.335496 6.785588 27 C 4.890113 7.258680 6.596399 10.621768 7.433173 28 C 6.140460 8.542991 7.946295 11.971170 8.814873 29 C 6.575291 8.973361 8.565770 12.989014 9.583415 30 C 5.852853 8.173780 7.947286 12.763678 9.096317 31 C 4.503860 6.807998 6.584596 11.500502 7.753967 32 H 6.773959 7.998841 7.095087 8.946371 7.191446 33 H 5.693393 7.603806 7.196348 11.290221 8.066530 34 H 2.520437 4.276885 3.260455 7.141399 3.854668 35 H 2.120298 4.255844 4.327320 9.806124 5.703013 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737756 2.724222 4.589512 2.159782 38 H 6.862662 5.071583 4.650639 2.671212 3.405930 39 H 6.184770 5.878038 4.636286 2.673148 3.405366 40 H 3.773061 4.023582 2.683426 4.600161 2.149240 41 H 4.929687 7.190514 6.351827 9.893573 7.003715 42 H 7.640946 10.040322 9.644300 14.015372 10.657398 43 H 6.484590 8.710031 8.627451 13.633665 9.850293 44 H 3.350853 5.077161 4.945554 9.820686 6.065249 45 H 2.564661 3.917645 3.498751 8.054172 4.423619 46 H 2.756094 4.794449 4.178845 8.560522 5.074255 47 H 2.696591 4.495719 4.397937 9.428086 5.583105 48 H 3.437421 5.712128 5.401741 10.235184 6.524652 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093788 9.061953 7.971356 6.754723 27 C 8.751031 9.672310 9.444915 8.241363 7.146397 28 C 10.132831 11.058627 10.814647 9.593379 8.518178 29 C 10.859759 11.884550 11.769890 10.607419 9.452312 30 C 10.304329 11.425934 11.472122 10.405688 9.165774 31 C 8.940042 10.082322 10.183044 9.164743 7.896082 32 H 7.982301 8.432860 8.146295 7.365697 6.854248 33 H 9.077820 10.047894 10.109688 9.213138 8.150489 34 H 5.174323 6.057496 5.889043 4.773829 3.597127 35 H 6.796316 8.068476 8.396096 7.547151 6.170820 36 H 2.925987 4.245392 5.259718 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343134 9.149845 8.788605 7.530012 6.536115 42 H 11.939419 12.954797 12.814471 11.632905 10.497717 43 H 11.007507 12.181119 12.313518 11.296701 10.024911 44 H 7.008682 8.169654 8.492664 7.736760 6.502422 45 H 5.355986 6.449619 6.740522 6.029417 4.845797 46 H 6.431667 7.417025 7.286559 6.129630 4.898108 47 H 6.784153 7.936661 8.077214 7.109254 5.797303 48 H 7.829252 8.930235 8.921032 7.809543 6.527342 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554541 5.485313 6.280358 7.059667 7.113782 33 H 3.026888 3.487311 3.855223 3.856313 3.435125 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739970 4.020297 4.968254 5.018360 4.062288 36 H 7.287999 8.332395 9.610025 10.006615 9.160416 37 H 8.325720 9.172181 10.535259 11.145500 10.466501 38 H 10.066370 10.689640 12.075836 12.870026 12.364823 39 H 8.212237 8.300848 9.605827 10.714749 10.652786 40 H 5.947415 6.223834 7.576540 8.563052 8.369560 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975059 4.899996 4.950438 4.019818 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350327 3.701520 4.811674 5.527907 5.299259 47 H 4.010481 4.736432 5.665494 5.999398 5.443903 48 H 2.669618 3.181066 3.946563 4.291778 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409392 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886836 4.869240 0.000000 35 H 2.792341 7.124759 4.744674 3.536194 0.000000 36 H 7.799160 8.818230 8.532624 5.316187 5.198979 37 H 9.084517 8.445313 9.245017 5.701592 6.801162 38 H 11.008110 9.197429 10.888856 7.080195 8.937881 39 H 9.483486 7.405202 9.496102 5.052327 8.091735 40 H 7.155461 6.468681 7.561427 2.809075 5.629090 41 H 3.371487 5.128931 4.060120 3.180577 4.515074 42 H 3.388359 7.822322 4.617708 6.935595 6.025899 43 H 2.133850 7.911369 3.967269 6.558013 4.529554 44 H 2.788526 5.163079 2.713080 3.618779 2.592108 45 H 4.095022 4.590956 3.806555 2.511051 3.091582 46 H 4.293510 7.293226 6.157314 2.655545 3.062373 47 H 4.447100 8.529559 6.765457 3.931344 2.517695 48 H 3.119442 7.773437 5.643902 3.749574 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267234 8.877237 10.190193 7.484671 5.566162 42 H 11.068926 12.228633 13.944418 11.701681 9.589295 43 H 9.644346 11.083467 13.086454 11.598452 9.273422 44 H 5.964887 7.004241 8.971377 8.266990 6.075191 45 H 4.825031 5.460597 7.270223 6.604213 4.538285 46 H 5.807124 6.867427 8.445345 6.357628 4.011013 47 H 5.388778 6.974137 8.871888 7.525375 5.128751 48 H 6.710639 8.108242 9.922758 8.076038 5.683285 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467863 5.947209 4.492621 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530336 6.492395 6.135801 4.755698 4.369866 47 H 4.901907 6.921626 6.028562 4.926375 4.844850 48 H 3.519743 5.195810 4.634683 4.446657 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927568076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000035 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3582 3416. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1631 132. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000149 -0.000004291 -0.000002095 2 9 -0.000001203 -0.000001797 -0.000000508 3 9 0.000001897 0.000004342 0.000001553 4 8 0.000000760 0.000001262 0.000000375 5 7 -0.000002907 0.000001043 0.000001494 6 7 -0.000002813 0.000001870 0.000001858 7 7 -0.000004095 0.000003057 0.000002948 8 7 0.000000791 -0.000001325 -0.000000621 9 7 0.000001185 0.000001580 0.000000364 10 6 -0.000003792 0.000003304 0.000002658 11 6 -0.000003335 0.000001968 0.000001967 12 6 -0.000001930 -0.000000423 0.000000399 13 6 -0.000000051 -0.000000027 0.000000060 14 6 0.000000968 -0.000001517 -0.000001104 15 6 0.000002842 -0.000001129 -0.000001416 16 6 0.000000662 -0.000002264 -0.000001211 17 6 0.000000121 -0.000003950 -0.000001904 18 6 0.000000502 -0.000002207 -0.000001428 19 6 0.000001346 0.000000679 0.000000367 20 6 0.000000525 -0.000001428 -0.000000862 21 6 -0.000000185 -0.000002212 -0.000001228 22 6 -0.000000234 -0.000001368 -0.000000679 23 6 0.000000848 0.000000148 -0.000000323 24 6 0.000001645 0.000000953 -0.000000304 25 6 0.000001335 0.000000202 -0.000000391 26 6 0.000000256 0.000000627 0.000000282 27 6 0.000001119 0.000002197 0.000000700 28 6 0.000001199 0.000002796 0.000001011 29 6 0.000000632 0.000001857 0.000000725 30 6 -0.000000187 0.000000304 0.000000172 31 6 -0.000000474 -0.000000212 -0.000000067 32 1 -0.000004060 0.000004145 0.000003298 33 1 -0.000003536 0.000001355 0.000001712 34 1 0.000000648 0.000000851 0.000000215 35 1 0.000000282 -0.000002412 -0.000001333 36 1 -0.000000276 -0.000004857 -0.000002335 37 1 -0.000000863 -0.000003471 -0.000001408 38 1 -0.000000558 -0.000002112 -0.000000772 39 1 0.000002381 0.000002118 0.000000341 40 1 0.000002049 0.000000748 -0.000000226 41 1 0.000001484 0.000003014 0.000001024 42 1 0.000000732 0.000002362 0.000000951 43 1 -0.000000712 -0.000000502 -0.000000017 44 1 -0.000002672 -0.000001213 0.000000144 45 1 -0.000002181 -0.000000877 0.000000330 46 1 0.000003434 -0.000000197 -0.000001160 47 1 0.000003468 -0.000002248 -0.000002188 48 1 0.000003100 -0.000000746 -0.000001368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004857 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000069 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= -1.00D-11 DEPred=-4.68D-11 R= 2.14D-01 Trust test= 2.14D-01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-8.87912144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59589 0.40411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.444542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963186 7.935114 6.652486 2 9 0 -2.032110 10.792603 2.892858 3 9 0 2.331509 9.568303 -0.072477 4 8 0 1.107677 8.410860 4.417635 5 7 0 1.139623 11.153835 5.063910 6 7 0 2.169633 10.877863 5.888344 7 7 0 2.736010 12.511828 4.433117 8 7 0 -0.479094 7.355693 6.488459 9 7 0 3.707071 4.240251 12.055763 10 6 0 3.099871 11.716674 5.474147 11 6 0 1.497570 12.123459 4.200623 12 6 0 -0.086599 10.387367 5.130835 13 6 0 -0.046796 9.169950 4.171859 14 6 0 -1.327768 8.298847 4.358222 15 6 0 -1.293983 7.069444 3.440500 16 6 0 -1.458103 7.853038 5.791276 17 6 0 -2.195150 7.250747 8.028157 18 6 0 -0.874528 7.014085 7.766930 19 6 0 2.936004 4.712712 11.333177 20 6 0 0.108769 6.431314 8.698231 21 6 0 -0.140802 6.387411 10.075632 22 6 0 0.780796 5.822369 10.942784 23 6 0 1.975725 5.298490 10.436290 24 6 0 2.241174 5.346181 9.063908 25 6 0 1.310418 5.910285 8.204089 26 6 0 0.049442 9.668488 2.734894 27 6 0 1.164442 9.370389 1.952902 28 6 0 1.249228 9.868027 0.661419 29 6 0 0.262423 10.663502 0.101324 30 6 0 -0.854614 10.967687 0.872876 31 6 0 -0.938847 10.468387 2.161525 32 1 0 4.072657 11.761296 5.942192 33 1 0 0.829893 12.506558 3.440835 34 1 0 1.008735 8.009097 5.298359 35 1 0 -2.196733 8.914582 4.111033 36 1 0 -2.751953 7.043074 8.929599 37 1 0 -1.053465 6.814207 10.477911 38 1 0 0.587580 5.791356 12.009055 39 1 0 3.170302 4.940272 8.680057 40 1 0 1.505463 5.945649 7.138549 41 1 0 1.961414 8.760557 2.358328 42 1 0 0.373055 11.032169 -0.911265 43 1 0 -1.659536 11.585440 0.492360 44 1 0 -0.930249 11.037339 4.891379 45 1 0 -0.179689 10.045025 6.163231 46 1 0 -0.401067 6.477160 3.649853 47 1 0 -2.177346 6.448412 3.604654 48 1 0 -1.274227 7.375613 2.392140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813206 0.000000 3 F 8.713566 5.416022 0.000000 4 O 4.668277 4.225625 4.795681 0.000000 5 N 5.451309 3.860550 5.506086 2.818262 0.000000 6 N 5.965695 5.160896 6.105124 3.062162 1.347877 7 N 7.638897 5.297462 5.397068 4.412442 2.188721 8 N 2.556041 5.210812 7.472685 2.814165 4.367547 9 N 9.345574 12.642403 13.318203 9.082501 10.162452 10 C 7.242192 5.818435 5.997576 4.001683 2.080302 11 C 6.591829 3.992502 5.048135 3.739318 1.346685 12 C 4.074766 2.992953 5.795910 2.416925 1.447609 13 C 4.022892 2.865365 4.881538 1.403364 2.477730 14 C 2.840869 2.976946 5.884974 2.438743 3.838876 15 C 3.721891 3.834926 5.632894 2.919273 5.023957 16 C 1.736000 4.167895 7.189360 2.963322 4.262921 17 C 1.717763 6.240402 9.564621 5.028955 5.928032 18 C 2.540231 6.274853 8.846413 4.134960 5.338600 19 C 8.191043 11.527628 12.410927 8.052564 9.166174 20 C 3.985398 7.570110 9.576356 4.820779 6.047573 21 C 4.698848 8.635682 10.918540 6.137261 7.033892 22 C 6.073529 9.870004 11.737662 7.027425 7.944459 23 C 6.757352 10.156347 11.348660 6.831146 7.990406 24 C 6.293084 9.273960 10.065189 5.680223 7.137384 25 C 4.977057 7.951019 9.106331 4.542159 6.114303 26 C 5.237178 2.370959 3.619282 2.352255 2.969691 27 C 6.417430 3.622727 2.345928 2.645530 3.586037 28 C 7.574527 4.074474 1.341556 4.031443 4.587728 29 C 7.795279 3.615827 2.347506 4.941598 5.063316 30 C 6.859042 2.344670 3.606016 4.790957 4.645041 31 C 5.539327 1.354691 4.061545 3.675828 3.635067 32 H 8.040353 6.892386 6.634536 4.726606 3.121391 33 H 6.752795 3.380677 4.819912 4.219721 2.135455 34 H 4.197058 4.772953 5.746889 0.973076 3.156180 35 H 2.829450 2.244552 6.199523 3.356615 4.129588 36 H 2.454710 7.142786 10.642168 6.093061 6.854653 37 H 4.420107 8.620813 11.417258 6.629236 7.276909 38 H 6.774693 10.722887 12.777716 8.047481 8.791812 39 H 7.120379 9.736865 9.936252 5.870915 7.470511 40 H 4.915592 7.350733 8.112020 3.693084 5.618110 41 H 6.585805 4.512557 2.588095 2.256525 3.704497 42 H 8.827943 4.507057 2.584959 5.983988 6.025376 43 H 7.278155 2.555346 4.507364 5.757015 5.377792 44 H 4.105865 2.295230 6.118579 3.357970 2.080314 45 H 3.526889 3.832190 6.739247 2.715678 2.044150 46 H 4.207836 4.675082 5.556787 2.570018 5.122946 47 H 3.480963 4.404514 6.601878 3.911971 5.939084 48 H 4.616943 3.535665 4.887082 3.293605 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447648 6.414597 0.000000 9 N 9.190140 11.290114 7.630520 0.000000 10 C 1.319282 1.359561 5.732013 9.979142 0.000000 11 C 2.202630 1.318566 5.645616 11.345928 2.086793 12 C 2.430019 3.601009 3.344883 10.006678 3.469656 13 C 3.282659 4.356652 2.974062 10.027432 4.252444 14 C 4.606996 5.853983 2.479455 10.053554 5.703580 15 C 5.700231 6.844390 3.167971 10.355560 6.711067 16 C 4.724347 6.414008 1.300721 8.886791 5.983593 17 C 6.065155 8.057271 2.307928 7.753767 7.382731 18 C 5.265433 7.373973 1.381142 6.861435 6.570164 19 C 8.260909 10.415231 6.489956 1.157538 9.132939 20 C 5.649285 7.878213 2.466404 5.387166 6.875786 21 C 6.560157 8.810364 3.730928 4.830874 7.750915 22 C 7.282462 9.536639 4.876414 3.507834 8.368209 23 C 7.200751 9.415326 5.083659 2.596174 8.190217 24 C 6.378780 8.546086 4.250993 3.510431 7.362536 25 C 5.547770 7.735173 2.869659 4.834083 6.660997 26 C 3.987736 4.264527 4.440452 11.389583 4.582978 27 C 4.332503 4.299991 5.227952 11.612540 4.652967 28 C 5.402560 4.840032 6.576725 12.943876 5.477657 29 C 6.096966 5.319715 7.230971 14.001156 6.166645 30 C 5.857394 5.286991 6.687473 13.824772 6.113153 31 C 4.870267 4.779159 5.350009 12.580547 5.370562 32 H 2.098774 2.151100 6.358159 9.699254 1.080449 33 H 3.230766 2.148938 6.126407 12.281163 3.148186 34 H 3.150489 4.899664 2.014177 8.194372 4.260268 35 H 5.106708 6.113581 3.321532 10.946370 6.145228 36 H 6.940955 8.957866 3.350043 7.703746 8.247820 37 H 6.925734 9.130309 4.066797 5.637160 8.143834 38 H 8.114096 10.352552 5.836259 3.484154 9.172024 39 H 6.637016 8.692155 4.894430 3.489061 7.496829 40 H 5.131361 7.207517 2.519783 5.651058 6.214266 41 H 4.121572 4.356235 4.998771 10.840698 4.443315 42 H 7.034642 6.027883 8.306537 15.012982 6.976931 43 H 6.654311 5.975667 7.432188 14.712735 6.891109 44 H 3.260160 3.978137 4.038406 10.910250 4.128315 45 H 2.507688 4.192817 2.725421 9.139159 3.744966 46 H 5.566465 6.846311 2.972472 9.619765 6.560269 47 H 6.612980 7.848085 3.467500 10.532027 7.687563 48 H 6.029044 6.828492 4.172824 11.315009 6.890306 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333033 1.550266 0.000000 14 C 4.757629 2.549382 1.560270 0.000000 15 C 5.823540 3.914539 2.549997 1.534531 0.000000 16 C 5.431636 2.956354 2.519634 1.506445 2.483365 17 C 7.213149 4.762231 4.813502 3.913986 4.678842 18 C 6.667166 4.353029 4.272872 3.670877 4.347069 19 C 10.385643 8.933470 8.946985 8.926932 9.259661 20 C 7.386322 5.330557 5.292671 4.938319 5.478928 21 C 8.372708 6.360315 6.527320 6.144205 6.769045 22 C 9.256037 7.441125 7.598463 7.344076 7.883158 23 C 9.257017 7.635294 7.636877 7.540433 7.922648 24 C 8.374723 6.804496 6.617263 6.602960 6.862193 25 C 7.393666 5.607211 5.359694 5.239843 5.551426 26 C 3.205046 2.505160 1.524030 2.531367 3.009601 27 C 3.569680 3.563510 2.535950 3.625586 3.681188 28 C 4.204119 4.693594 3.806596 4.771749 4.692896 29 C 4.523419 5.049162 4.346903 5.122643 5.146819 30 C 4.235857 4.365413 3.842879 4.415226 4.688500 31 C 3.582362 3.090257 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178711 6.607731 7.554652 33 H 1.081590 2.861298 3.526462 4.816838 5.837213 34 H 4.286252 2.623736 1.931509 2.535165 3.104368 35 H 4.894159 2.767988 2.165905 1.093312 2.160811 36 H 8.138303 5.720054 5.871760 4.950026 5.679488 37 H 8.608152 6.503347 6.806556 6.303173 7.046144 38 H 10.094316 8.299865 8.557977 8.275948 8.865321 39 H 8.629109 7.271536 6.968769 7.084555 7.205287 40 H 6.840818 5.127810 4.648319 4.614646 4.772355 41 H 3.862423 3.811518 2.736678 3.877044 3.824731 42 H 5.346668 6.093769 5.429759 6.175058 6.117194 43 H 4.899796 5.042317 4.687669 5.084944 5.405495 44 H 2.747928 1.091580 2.187542 2.818088 4.240465 45 H 3.314350 1.091653 2.179216 2.761391 4.184375 46 H 5.982379 4.193080 2.765703 2.163124 1.091755 47 H 6.787219 4.713366 3.502532 2.171119 1.092226 48 H 5.787531 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738378 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420837 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538873 4.937725 3.764527 2.456349 2.420410 25 C 4.154596 3.757232 2.486659 3.723963 1.399860 26 C 3.861349 6.237170 5.763763 10.335493 6.785587 27 C 4.890113 7.258681 6.596400 10.621767 7.433173 28 C 6.140460 8.542992 7.946296 11.971170 8.814873 29 C 6.575292 8.973362 8.565770 12.989012 9.583414 30 C 5.852853 8.173783 7.947286 12.763675 9.096316 31 C 4.503861 6.808000 6.584596 11.500498 7.753965 32 H 6.773962 7.998857 7.095092 8.946353 7.191444 33 H 5.693395 7.603812 7.196347 11.290208 8.066524 34 H 2.520439 4.276888 3.260456 7.141397 3.854668 35 H 2.120298 4.255844 4.327320 9.806124 5.703012 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737756 2.724222 4.589512 2.159782 38 H 6.862662 5.071583 4.650639 2.671213 3.405930 39 H 6.184771 5.878038 4.636286 2.673149 3.405366 40 H 3.773062 4.023582 2.683426 4.600161 2.149240 41 H 4.929687 7.190515 6.351828 9.893573 7.003716 42 H 7.640946 10.040323 9.644301 14.015370 10.657397 43 H 6.484590 8.710034 8.627451 13.633661 9.850291 44 H 3.350853 5.077168 4.945551 9.820671 6.065241 45 H 2.564663 3.917654 3.498749 8.054157 4.423611 46 H 2.756094 4.794445 4.178849 8.560536 5.074263 47 H 2.696591 4.495713 4.397939 9.428100 5.583113 48 H 3.437421 5.712125 5.401743 10.235195 6.524657 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093787 9.061950 7.971352 6.754719 27 C 8.751032 9.672311 9.444915 8.241360 7.146395 28 C 10.132832 11.058628 10.814646 9.593377 8.518177 29 C 10.859759 11.884550 11.769889 10.607416 9.452310 30 C 10.304328 11.425932 11.472119 10.405684 9.165771 31 C 8.940041 10.082319 10.183040 9.164738 7.896079 32 H 7.982306 8.432859 8.146281 7.365674 6.854230 33 H 9.077816 10.047887 10.109677 9.213125 8.150479 34 H 5.174325 6.057497 5.889041 4.773824 3.597123 35 H 6.796314 8.068475 8.396095 7.547151 6.170820 36 H 2.925986 4.245392 5.259718 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343136 9.149847 8.788606 7.530010 6.536113 42 H 11.939419 12.954796 12.814470 11.632903 10.497715 43 H 11.007505 12.181116 12.313514 11.296697 10.024908 44 H 7.008676 8.169644 8.492651 7.736744 6.502409 45 H 5.355981 6.449610 6.740507 6.029398 4.845781 46 H 6.431673 7.417034 7.286572 6.129645 4.898121 47 H 6.784158 7.936668 8.077226 7.109269 5.797317 48 H 7.829255 8.930241 8.921041 7.809554 6.527352 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554535 5.485306 6.280349 7.059658 7.113774 33 H 3.026895 3.487322 3.855235 3.856320 3.435128 34 H 3.200808 3.615168 5.001467 5.883198 5.640055 35 H 2.739970 4.020297 4.968254 5.018360 4.062288 36 H 7.288002 8.332397 9.610027 10.006618 9.160419 37 H 8.325721 9.172183 10.535261 11.145501 10.466501 38 H 10.066369 10.689642 12.075838 12.870026 12.364821 39 H 8.212231 8.300844 9.605824 10.714746 10.652781 40 H 5.947411 6.223830 7.576537 8.563049 8.369557 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975059 4.899997 4.950439 4.019818 45 H 3.456555 4.470871 5.687097 6.109394 5.412457 46 H 3.350326 3.701519 4.811673 5.527905 5.299259 47 H 4.010481 4.736432 5.665493 5.999398 5.443902 48 H 2.669618 3.181065 3.946562 4.291777 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409386 0.000000 33 H 2.986506 4.162658 0.000000 34 H 4.436317 4.886833 4.869243 0.000000 35 H 2.792341 7.124758 4.744673 3.536195 0.000000 36 H 7.799163 8.818250 8.532632 5.316191 5.198980 37 H 9.084517 8.445328 9.245017 5.701596 6.801160 38 H 11.008108 9.197433 10.888850 7.080197 8.937879 39 H 9.483481 7.405168 9.496086 5.052320 8.091735 40 H 7.155457 6.468655 7.561415 2.809066 5.629091 41 H 3.371488 5.128924 4.060133 3.180577 4.515074 42 H 3.388359 7.822312 4.617716 6.935595 6.025899 43 H 2.133850 7.911361 3.967269 6.558013 4.529554 44 H 2.788527 5.163080 2.713076 3.618776 2.592107 45 H 4.095022 4.590958 3.806553 2.511047 3.091583 46 H 4.293509 7.293224 6.157320 2.655550 3.062373 47 H 4.447100 8.529558 6.765460 3.931347 2.517695 48 H 3.119442 7.773433 5.643907 3.749577 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267236 8.877241 10.190197 7.484667 5.566157 42 H 11.068928 12.228634 13.944418 11.701677 9.589292 43 H 9.644349 11.083466 13.086452 11.598447 9.273418 44 H 5.964896 7.004239 8.971369 8.266972 6.075176 45 H 4.825043 5.460598 7.270217 6.604192 4.538266 46 H 5.807119 6.867430 8.445353 6.357645 4.011029 47 H 5.388770 6.974137 8.871894 7.525393 5.128769 48 H 6.710635 8.108243 9.922764 8.076052 5.683297 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467863 5.947210 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530334 6.492394 6.135800 4.755697 4.369867 47 H 4.901906 6.921625 6.028562 4.926374 4.844850 48 H 3.519743 5.195809 4.634682 4.446657 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722909 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0928100254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000013 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 854. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2411 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3092 1478. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 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 0.000000154 -0.000004264 -0.000002115 2 9 -0.000001135 -0.000001836 -0.000000558 3 9 0.000001988 0.000004337 0.000001506 4 8 0.000000716 0.000001254 0.000000439 5 7 -0.000002837 0.000001139 0.000001371 6 7 -0.000003103 0.000002061 0.000001871 7 7 -0.000003999 0.000003183 0.000002691 8 7 0.000000713 -0.000001331 -0.000001070 9 7 0.000001161 0.000001524 0.000000334 10 6 -0.000003636 0.000003206 0.000002901 11 6 -0.000003621 0.000001624 0.000002056 12 6 -0.000001900 -0.000000354 0.000000441 13 6 -0.000000066 0.000000098 -0.000000001 14 6 0.000000914 -0.000001552 -0.000000974 15 6 0.000002828 -0.000001158 -0.000001451 16 6 0.000000508 -0.000002185 -0.000001316 17 6 -0.000000073 -0.000003816 -0.000001871 18 6 0.000000412 -0.000002277 -0.000001158 19 6 0.000001097 0.000000889 0.000000140 20 6 0.000000618 -0.000001446 -0.000000868 21 6 -0.000000120 -0.000002247 -0.000001016 22 6 0.000000030 -0.000001483 -0.000000757 23 6 0.000000849 0.000000120 -0.000000257 24 6 0.000001602 0.000000901 -0.000000023 25 6 0.000001501 0.000000118 -0.000000373 26 6 0.000000204 0.000000682 0.000000203 27 6 0.000001000 0.000002239 0.000000849 28 6 0.000001161 0.000002818 0.000001008 29 6 0.000000567 0.000001886 0.000000715 30 6 -0.000000220 0.000000244 0.000000269 31 6 -0.000000345 -0.000000308 -0.000000022 32 1 -0.000004016 0.000004205 0.000003335 33 1 -0.000003419 0.000001300 0.000001729 34 1 0.000000707 0.000000847 0.000000179 35 1 0.000000346 -0.000002473 -0.000001304 36 1 -0.000000261 -0.000004845 -0.000002288 37 1 -0.000000899 -0.000003419 -0.000001410 38 1 -0.000000562 -0.000002086 -0.000000861 39 1 0.000002314 0.000002115 0.000000330 40 1 0.000002035 0.000000751 -0.000000290 41 1 0.000001508 0.000003036 0.000001021 42 1 0.000000737 0.000002355 0.000000929 43 1 -0.000000717 -0.000000525 -0.000000040 44 1 -0.000002580 -0.000001284 0.000000181 45 1 -0.000002172 -0.000000828 0.000000237 46 1 0.000003416 -0.000000195 -0.000001175 47 1 0.000003490 -0.000002250 -0.000002203 48 1 0.000003102 -0.000000770 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004845 RMS 0.000001836 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 0.000000055 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= -6.05D-11 DEPred=-1.44D-11 R= 4.19D+00 Trust test= 4.19D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.82568079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000039 0.000004 NO Predicted change in Energy=-2.714588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963163 7.935184 6.652514 2 9 0 -2.032122 10.792577 2.892833 3 9 0 2.331527 9.568301 -0.072466 4 8 0 1.107684 8.410891 4.417655 5 7 0 1.139598 11.153867 5.063907 6 7 0 2.169590 10.877925 5.888374 7 7 0 2.735996 12.511846 4.433109 8 7 0 -0.479090 7.355689 6.488461 9 7 0 3.707055 4.240161 12.055731 10 6 0 3.099834 11.716729 5.474175 11 6 0 1.497563 12.123464 4.200598 12 6 0 -0.086620 10.387392 5.130823 13 6 0 -0.046796 9.169964 4.171861 14 6 0 -1.327760 8.298848 4.358227 15 6 0 -1.293955 7.069437 3.440518 16 6 0 -1.458094 7.853054 5.791285 17 6 0 -2.195129 7.250809 8.028183 18 6 0 -0.874518 7.014106 7.766941 19 6 0 2.935992 4.712642 11.333152 20 6 0 0.108775 6.431313 8.698233 21 6 0 -0.140784 6.387417 10.075637 22 6 0 0.780809 5.822354 10.942780 23 6 0 1.975720 5.298444 10.436275 24 6 0 2.241156 5.346127 9.063891 25 6 0 1.310406 5.910253 8.204080 26 6 0 0.049444 9.668486 2.734892 27 6 0 1.164452 9.370394 1.952909 28 6 0 1.249238 9.868019 0.661421 29 6 0 0.262426 10.663476 0.101313 30 6 0 -0.854619 10.967654 0.872855 31 6 0 -0.938852 10.468367 2.161509 32 1 0 4.072608 11.761371 5.942243 33 1 0 0.829904 12.506536 3.440780 34 1 0 1.008736 8.009122 5.298374 35 1 0 -2.196730 8.914571 4.111028 36 1 0 -2.751928 7.043162 8.929634 37 1 0 -1.053432 6.814235 10.477925 38 1 0 0.587603 5.791345 12.009053 39 1 0 3.170269 4.940194 8.680030 40 1 0 1.505440 5.945612 7.138538 41 1 0 1.961429 8.760576 2.358345 42 1 0 0.373059 11.032133 -0.911280 43 1 0 -1.659547 11.585394 0.492328 44 1 0 -0.930272 11.037355 4.891351 45 1 0 -0.179718 10.045060 6.163223 46 1 0 -0.401035 6.477164 3.649883 47 1 0 -2.177313 6.448397 3.604673 48 1 0 -1.274197 7.375594 2.392156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813183 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668264 4.225623 4.795683 0.000000 5 N 5.451260 3.860557 5.506092 2.818257 0.000000 6 N 5.965634 5.160905 6.105158 3.062175 1.347877 7 N 7.638848 5.297479 5.397061 4.412422 2.188721 8 N 2.556041 5.210821 7.472683 2.814169 4.367569 9 N 9.345574 12.642429 13.318195 9.082507 10.162518 10 C 7.242133 5.818450 5.997606 4.001682 2.080302 11 C 6.591787 3.992516 5.048112 3.739293 1.346685 12 C 4.074723 2.992951 5.795910 2.416924 1.447609 13 C 4.022874 2.865363 4.881538 1.403364 2.477730 14 C 2.840871 2.976943 5.884975 2.438744 3.838876 15 C 3.721920 3.834922 5.632895 2.919275 5.023957 16 C 1.735999 4.167893 7.189359 2.963319 4.262915 17 C 1.717763 6.240393 9.564617 5.028944 5.928001 18 C 2.540230 6.274857 8.846409 4.134956 5.338603 19 C 8.191043 11.527653 12.410920 8.052569 9.166234 20 C 3.985398 7.570122 9.576351 4.820779 6.047598 21 C 4.698849 8.635698 10.918532 6.137254 7.033908 22 C 6.073530 9.870023 11.737653 7.027421 7.944490 23 C 6.757352 10.156369 11.348653 6.831150 7.990458 24 C 6.293083 9.273979 10.065185 5.680234 7.137447 25 C 4.977056 7.951033 9.106329 4.542169 6.114356 26 C 5.237165 2.370959 3.619282 2.352256 2.969697 27 C 6.417422 3.622727 2.345928 2.645531 3.586043 28 C 7.574521 4.074474 1.341556 4.031445 4.587734 29 C 7.795270 3.615827 2.347506 4.941599 5.063325 30 C 6.859030 2.344670 3.606016 4.790957 4.645050 31 C 5.539311 1.354691 4.061545 3.675828 3.635076 32 H 8.040290 6.892401 6.634580 4.726611 3.121391 33 H 6.752766 3.380694 4.819855 4.219686 2.135455 34 H 4.197040 4.772952 5.746890 0.973076 3.156188 35 H 2.829447 2.244549 6.199524 3.356615 4.129589 36 H 2.454710 7.142773 10.642164 6.093049 6.854612 37 H 4.420109 8.620827 11.417250 6.629224 7.276907 38 H 6.774695 10.722908 12.777706 8.047474 8.791836 39 H 7.120378 9.736885 9.936250 5.870932 7.470589 40 H 4.915590 7.350744 8.112021 3.693104 5.618172 41 H 6.585800 4.512556 2.588095 2.256527 3.704499 42 H 8.827936 4.507057 2.584959 5.983989 6.025385 43 H 7.278141 2.555346 4.507364 5.757015 5.377803 44 H 4.105826 2.295227 6.118573 3.357970 2.080315 45 H 3.526832 3.832184 6.739249 2.715680 2.044149 46 H 4.207863 4.675079 5.556790 2.570021 5.122945 47 H 3.481009 4.404509 6.601879 3.911973 5.939083 48 H 4.616968 3.535662 4.887082 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447669 6.414609 0.000000 9 N 9.190212 11.290177 7.630519 0.000000 10 C 1.319282 1.359562 5.732028 9.979211 0.000000 11 C 2.202629 1.318566 5.645632 11.345988 2.086793 12 C 2.430018 3.601009 3.344912 10.006736 3.469656 13 C 3.282669 4.356645 2.974073 10.027450 4.252448 14 C 4.606999 5.853979 2.479453 10.053550 5.703581 15 C 5.700239 6.844382 3.167949 10.355520 6.711071 16 C 4.724338 6.413998 1.300721 8.886790 5.983582 17 C 6.065107 8.057236 2.307928 7.753768 7.382684 18 C 5.265426 7.373967 1.381142 6.861435 6.570153 19 C 8.260975 10.415286 6.489955 1.157538 9.133000 20 C 5.649304 7.878227 2.466404 5.387166 6.875799 21 C 6.560158 8.810370 3.730929 4.830874 7.750911 22 C 7.282482 9.536660 4.876415 3.507835 8.368224 23 C 7.200806 9.415370 5.083659 2.596174 8.190265 24 C 6.378858 8.546142 4.250990 3.510431 7.362605 25 C 5.547834 7.735215 2.869656 4.834082 6.661050 26 C 3.987758 4.264528 4.440458 11.389595 4.582996 27 C 4.332533 4.299985 5.227954 11.612542 4.652989 28 C 5.402592 4.840031 6.576726 12.943877 5.477685 29 C 6.096994 5.319726 7.230973 14.001163 6.166675 30 C 5.857416 5.287008 6.687477 13.824787 6.113179 31 C 4.870285 4.779172 5.350015 12.580565 5.370582 32 H 2.098775 2.151100 6.358171 9.699328 1.080449 33 H 3.230766 2.148938 6.126423 12.281219 3.148186 34 H 3.150510 4.899657 2.014177 8.194380 4.260276 35 H 5.106708 6.113584 3.321534 10.946374 6.145230 36 H 6.940894 8.957820 3.350043 7.703749 8.247759 37 H 6.925708 9.130297 4.066800 5.637160 8.143806 38 H 8.114104 10.352567 5.836260 3.484154 9.172028 39 H 6.637120 8.692229 4.894427 3.489060 7.496926 40 H 5.131445 7.207568 2.519777 5.651058 6.214337 41 H 4.121602 4.356217 4.998770 10.840694 4.443333 42 H 7.034671 6.027895 8.306538 15.012987 6.976963 43 H 6.654330 5.975689 7.432193 14.712755 6.891136 44 H 3.260156 3.978144 4.038439 10.910315 4.128315 45 H 2.507679 4.192817 2.725458 9.139229 3.744960 46 H 5.566476 6.846298 2.972444 9.619712 6.560272 47 H 6.612986 7.848078 3.467474 10.531974 7.687564 48 H 6.029057 6.828486 4.172806 11.314968 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333022 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823529 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956352 2.519632 1.506445 2.483365 17 C 7.213123 4.762211 4.813492 3.913986 4.678854 18 C 6.667167 4.353040 4.272874 3.670875 4.347059 19 C 10.385697 8.933524 8.947002 8.926928 9.259623 20 C 7.386342 5.330586 5.292680 4.938317 5.478907 21 C 8.372724 6.360339 6.527325 6.144205 6.769029 22 C 9.256066 7.441159 7.598472 7.344075 7.883134 23 C 9.257063 7.635342 7.636892 7.540429 7.922614 24 C 8.374775 6.804551 6.617281 6.602954 6.862152 25 C 7.393706 5.607259 5.359711 5.239836 5.551389 26 C 3.205036 2.505160 1.524030 2.531366 3.009600 27 C 3.569659 3.563510 2.535950 3.625587 3.681188 28 C 4.204102 4.693594 3.806596 4.771749 4.692897 29 C 4.523413 5.049162 4.346903 5.122643 5.146818 30 C 4.235862 4.365412 3.842878 4.415224 4.688498 31 C 3.582366 3.090256 2.554042 3.111853 3.648930 32 H 3.129744 4.454817 5.178719 6.607733 7.554659 33 H 1.081590 2.861300 3.526442 4.816831 5.837193 34 H 4.286243 2.623746 1.931511 2.535159 3.104356 35 H 4.894162 2.767986 2.165904 1.093312 2.160812 36 H 8.138269 5.720026 5.871748 4.950027 5.679504 37 H 8.608155 6.503358 6.806557 6.303177 7.046139 38 H 10.094341 8.299895 8.557984 8.275948 8.865301 39 H 8.629173 7.271599 6.968791 7.084547 7.205239 40 H 6.840864 5.127863 4.648339 4.614637 4.772310 41 H 3.862394 3.811518 2.736679 3.877046 3.824733 42 H 5.346663 6.093768 5.429759 6.175057 6.117193 43 H 4.899809 5.042316 4.687668 5.084942 5.405493 44 H 2.747937 1.091580 2.187542 2.818091 4.240466 45 H 3.314353 1.091654 2.179216 2.761388 4.184373 46 H 5.982363 4.193080 2.765704 2.163124 1.091755 47 H 6.787211 4.713365 3.502533 2.171118 1.092227 48 H 5.787520 4.240467 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538871 4.937726 3.764526 2.456349 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237163 5.763763 10.335504 6.785592 27 C 4.890112 7.258675 6.596398 10.621769 7.433172 28 C 6.140459 8.542987 7.946294 11.971170 8.814871 29 C 6.575291 8.973357 8.565770 12.989019 9.583416 30 C 5.852852 8.173776 7.947287 12.763688 9.096322 31 C 4.503859 6.807993 6.584598 11.500515 7.753973 32 H 6.773950 7.998802 7.095076 8.946417 7.191451 33 H 5.693391 7.603799 7.196355 11.290259 8.066547 34 H 2.520430 4.276873 3.260449 7.141404 3.854667 35 H 2.120299 4.255844 4.327322 9.806127 5.703015 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817415 2.737756 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671213 3.405930 39 H 6.184768 5.878039 4.636286 2.673148 3.405366 40 H 3.773057 4.023583 2.683425 4.600162 2.149239 41 H 4.929687 7.190510 6.351824 9.893569 7.003712 42 H 7.640945 10.040318 9.644300 14.015375 10.657398 43 H 6.484589 8.710027 8.627453 13.633678 9.850299 44 H 3.350858 5.077155 4.945570 9.820733 6.065277 45 H 2.564658 3.917626 3.498763 8.054223 4.423649 46 H 2.756093 4.794456 4.178835 8.560486 5.074234 47 H 2.696592 4.495733 4.397929 9.428050 5.583085 48 H 3.437421 5.712135 5.401735 10.235157 6.524637 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790821 2.408246 1.387015 0.000000 26 C 8.042894 9.093793 9.061960 7.971363 6.754728 27 C 8.751028 9.672309 9.444916 8.241364 7.146398 28 C 10.132829 11.058625 10.814646 9.593379 8.518178 29 C 10.859761 11.884553 11.769893 10.607421 9.452313 30 C 10.304336 11.425942 11.472130 10.405694 9.165778 31 C 8.940050 10.082331 10.183054 9.164752 7.896089 32 H 7.982293 8.432866 8.146329 7.365749 6.854286 33 H 9.077840 10.047921 10.109720 9.213169 8.150513 34 H 5.174318 6.057493 5.889046 4.773837 3.597135 35 H 6.796321 8.068481 8.396098 7.547151 6.170818 36 H 2.925986 4.245393 5.259721 5.275305 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873660 3.407017 2.153993 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146543 1.083821 41 H 8.343128 9.149838 8.788602 7.530010 6.536114 42 H 11.939421 12.954799 12.814473 11.632906 10.497717 43 H 11.007516 12.181130 12.313529 11.296709 10.024917 44 H 7.008711 8.169690 8.492707 7.736803 6.502459 45 H 5.356011 6.449653 6.740567 6.029468 4.845843 46 H 6.431648 7.417000 7.286526 6.129592 4.898073 47 H 6.784139 7.936639 8.077182 7.109214 5.797268 48 H 7.829240 8.930218 8.921007 7.809513 6.527316 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554558 5.485338 6.280389 7.059698 7.113807 33 H 3.026866 3.487273 3.855185 3.856286 3.435114 34 H 3.200808 3.615169 5.001467 5.883198 5.640055 35 H 2.739970 4.020298 4.968254 5.018360 4.062287 36 H 7.287993 8.332390 9.610020 10.006611 9.160410 37 H 8.325722 9.172178 10.535257 11.145502 10.466508 38 H 10.066375 10.689638 12.075834 12.870030 12.364832 39 H 8.212245 8.300851 9.605827 10.714752 10.652792 40 H 5.947421 6.223837 7.576540 8.563052 8.369562 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899992 4.950433 4.019813 45 H 3.456556 4.470873 5.687098 6.109393 5.412455 46 H 3.350325 3.701520 4.811674 5.527906 5.299257 47 H 4.010480 4.736432 5.665493 5.999396 5.443899 48 H 2.669616 3.181064 3.946562 4.291776 3.922654 31 32 33 34 35 31 C 0.000000 32 H 6.409411 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436317 4.886845 4.869227 0.000000 35 H 2.792340 7.124761 4.744677 3.536190 0.000000 36 H 7.799153 8.818179 8.532613 5.316175 5.198979 37 H 9.084524 8.445285 9.245034 5.701582 6.801170 38 H 11.008120 9.197426 10.888884 7.080190 8.937888 39 H 9.483496 7.405278 9.496136 5.052340 8.091733 40 H 7.155466 6.468734 7.561448 2.809091 5.629085 41 H 3.371488 5.128954 4.060078 3.180578 4.515075 42 H 3.388359 7.822355 4.617683 6.935596 6.025899 43 H 2.133850 7.911393 3.967270 6.558013 4.529553 44 H 2.788523 5.163078 2.713092 3.618786 2.592109 45 H 4.095020 4.590951 3.806560 2.511062 3.091577 46 H 4.293508 7.293232 6.157294 2.655536 3.062373 47 H 4.447097 8.529563 6.765447 3.931335 2.517695 48 H 3.119439 7.773447 5.643883 3.749566 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309653 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289451 4.958237 4.298490 0.000000 40 H 4.747402 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877230 10.190186 7.484672 5.566165 42 H 11.068921 12.228636 13.944421 11.701681 9.589294 43 H 9.644340 11.083478 13.086467 11.598460 9.273424 44 H 5.964875 7.004264 8.971412 8.267037 6.075227 45 H 4.825006 5.460609 7.270254 6.604271 4.538334 46 H 5.807135 6.867415 8.445322 6.357584 4.010973 47 H 5.388797 6.974133 8.871870 7.525328 5.128710 48 H 6.710650 8.108238 9.922744 8.076003 5.683254 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947203 4.492615 0.000000 45 H 4.550990 7.164389 6.059833 1.779224 0.000000 46 H 3.530337 6.492394 6.135798 4.755699 4.369867 47 H 4.901908 6.921624 6.028558 4.926377 4.844848 48 H 3.519744 5.195808 4.634679 4.446656 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924861798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000052 0.000018 -0.000015 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1631 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000143 -0.000004292 -0.000002124 2 9 -0.000001247 -0.000001776 -0.000000624 3 9 0.000001934 0.000004329 0.000001551 4 8 0.000000691 0.000001375 0.000000304 5 7 -0.000002577 0.000000790 0.000001416 6 7 -0.000003172 0.000002100 0.000002094 7 7 -0.000004172 0.000003491 0.000003051 8 7 0.000000925 -0.000001281 -0.000000804 9 7 0.000001297 0.000001511 0.000000478 10 6 -0.000003657 0.000002926 0.000002393 11 6 -0.000003391 0.000001870 0.000001865 12 6 -0.000002005 -0.000000219 0.000000509 13 6 0.000000030 -0.000000214 0.000000124 14 6 0.000000790 -0.000001422 -0.000001039 15 6 0.000002754 -0.000001190 -0.000001484 16 6 0.000000601 -0.000002159 -0.000001271 17 6 -0.000000013 -0.000003869 -0.000001983 18 6 0.000000416 -0.000002234 -0.000001294 19 6 0.000000881 0.000000932 -0.000000093 20 6 0.000000500 -0.000001421 -0.000000875 21 6 -0.000000233 -0.000002191 -0.000000919 22 6 -0.000000064 -0.000001454 -0.000000640 23 6 0.000001008 0.000000072 -0.000000153 24 6 0.000001694 0.000000878 -0.000000122 25 6 0.000001614 0.000000064 -0.000000488 26 6 0.000000343 0.000000700 0.000000251 27 6 0.000000978 0.000002254 0.000000835 28 6 0.000001329 0.000002782 0.000000966 29 6 0.000000490 0.000001857 0.000000756 30 6 -0.000000245 0.000000325 0.000000199 31 6 -0.000000319 -0.000000251 -0.000000076 32 1 -0.000004073 0.000004156 0.000003312 33 1 -0.000003478 0.000001290 0.000001718 34 1 0.000000688 0.000000834 0.000000153 35 1 0.000000345 -0.000002523 -0.000001266 36 1 -0.000000242 -0.000004847 -0.000002303 37 1 -0.000000860 -0.000003445 -0.000001434 38 1 -0.000000595 -0.000002081 -0.000000836 39 1 0.000002335 0.000002137 0.000000306 40 1 0.000002037 0.000000760 -0.000000244 41 1 0.000001507 0.000002982 0.000001041 42 1 0.000000747 0.000002364 0.000000916 43 1 -0.000000713 -0.000000507 -0.000000023 44 1 -0.000002590 -0.000001325 0.000000256 45 1 -0.000002238 -0.000000865 0.000000276 46 1 0.000003484 -0.000000228 -0.000001137 47 1 0.000003535 -0.000002214 -0.000002202 48 1 0.000003075 -0.000000774 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004847 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000067 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= 2.86D-11 DEPred=-2.71D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.16102064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A59 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 -0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 -0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12152 0.00000 0.00000 -0.00000 -0.00000 3.12152 D3 0.00741 0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18403 -0.00000 0.00000 -0.00001 -0.00001 1.18402 D6 -0.93945 0.00000 0.00000 -0.00001 -0.00001 -0.93946 D7 -3.03587 -0.00000 0.00000 -0.00001 -0.00001 -3.03589 D8 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 0.00000 0.00000 -0.00954 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -3.07450 -0.00000 0.00000 -0.00001 -0.00001 -3.07451 D13 0.07309 -0.00000 0.00000 -0.00001 -0.00001 0.07309 D14 -1.58500 0.00000 0.00000 0.00001 0.00001 -1.58499 D15 2.56039 0.00000 0.00000 0.00002 0.00002 2.56041 D16 0.50611 0.00000 0.00000 0.00002 0.00002 0.50612 D17 1.47264 0.00000 0.00000 0.00002 0.00002 1.47266 D18 -0.66515 0.00000 0.00000 0.00002 0.00002 -0.66513 D19 -2.71944 0.00000 0.00000 0.00002 0.00002 -2.71942 D20 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00355 D21 3.13140 -0.00000 0.00000 0.00000 0.00000 3.13140 D22 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D23 -3.13675 -0.00000 0.00000 -0.00000 -0.00000 -3.13675 D24 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D25 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D26 -0.00597 -0.00000 0.00000 -0.00000 -0.00000 -0.00597 D27 -3.12797 -0.00000 0.00000 0.00000 0.00000 -3.12796 D28 0.01204 0.00000 0.00000 0.00000 0.00000 0.01204 D29 3.13952 0.00000 0.00000 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0.02456 D103 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000022 0.000004 NO Predicted change in Energy=-1.265581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963177 7.935143 6.652498 2 9 0 -2.032116 10.792592 2.892844 3 9 0 2.331521 9.568302 -0.072469 4 8 0 1.107678 8.410872 4.417643 5 7 0 1.139611 11.153848 5.063909 6 7 0 2.169616 10.877888 5.888353 7 7 0 2.735999 12.511841 4.433116 8 7 0 -0.479093 7.355692 6.488460 9 7 0 3.707064 4.240211 12.055747 10 6 0 3.099854 11.716699 5.474157 11 6 0 1.497562 12.123465 4.200616 12 6 0 -0.086609 10.387377 5.130831 13 6 0 -0.046797 9.169955 4.171860 14 6 0 -1.327766 8.298847 4.358224 15 6 0 -1.293972 7.069441 3.440508 16 6 0 -1.458100 7.853045 5.791280 17 6 0 -2.195141 7.250773 8.028168 18 6 0 -0.874524 7.014095 7.766935 19 6 0 2.935999 4.712680 11.333164 20 6 0 0.108772 6.431315 8.698232 21 6 0 -0.140792 6.387418 10.075635 22 6 0 0.780805 5.822366 10.942782 23 6 0 1.975724 5.298470 10.436283 24 6 0 2.241165 5.346154 9.063899 25 6 0 1.310411 5.910268 8.204084 26 6 0 0.049443 9.668487 2.734894 27 6 0 1.164448 9.370391 1.952907 28 6 0 1.249236 9.868023 0.661422 29 6 0 0.262428 10.663490 0.101319 30 6 0 -0.854613 10.967672 0.872865 31 6 0 -0.938848 10.468378 2.161517 32 1 0 4.072636 11.761329 5.942209 33 1 0 0.829890 12.506554 3.440817 34 1 0 1.008734 8.009106 5.298364 35 1 0 -2.196733 8.914577 4.111031 36 1 0 -2.751942 7.043111 8.929615 37 1 0 -1.053446 6.814227 10.477918 38 1 0 0.587595 5.791357 12.009054 39 1 0 3.170284 4.940232 8.680043 40 1 0 1.505450 5.945628 7.138542 41 1 0 1.961421 8.760565 2.358338 42 1 0 0.373062 11.032153 -0.911271 43 1 0 -1.659537 11.585420 0.492343 44 1 0 -0.930260 11.037344 4.891368 45 1 0 -0.179702 10.045038 6.163228 46 1 0 -0.401054 6.477162 3.649866 47 1 0 -2.177333 6.448404 3.604664 48 1 0 -1.274217 7.375603 2.392147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813200 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668271 4.225625 4.795680 0.000000 5 N 5.451289 3.860555 5.506086 2.818260 0.000000 6 N 5.965671 5.160901 6.105132 3.062167 1.347877 7 N 7.638876 5.297468 5.397067 4.412438 2.188721 8 N 2.556041 5.210817 7.472683 2.814166 4.367555 9 N 9.345574 12.642416 13.318194 9.082503 10.162480 10 C 7.242168 5.818442 5.997583 4.001684 2.080302 11 C 6.591810 3.992508 5.048128 3.739312 1.346685 12 C 4.074748 2.992956 5.795909 2.416925 1.447609 13 C 4.022884 2.865366 4.881537 1.403364 2.477730 14 C 2.840870 2.976946 5.884976 2.438743 3.838876 15 C 3.721903 3.834925 5.632897 2.919274 5.023957 16 C 1.735999 4.167897 7.189359 2.963321 4.262918 17 C 1.717763 6.240402 9.564619 5.028950 5.928018 18 C 2.540231 6.274857 8.846410 4.134957 5.338600 19 C 8.191043 11.527641 12.410920 8.052566 9.166200 20 C 3.985398 7.570117 9.576351 4.820778 6.047582 21 C 4.698849 8.635691 10.918533 6.137256 7.033895 22 C 6.073530 9.870014 11.737654 7.027421 7.944469 23 C 6.757352 10.156359 11.348653 6.831147 7.990428 24 C 6.293083 9.273971 10.065184 5.680228 7.137412 25 C 4.977057 7.951028 9.106327 4.542164 6.114327 26 C 5.237174 2.370959 3.619282 2.352255 2.969693 27 C 6.417428 3.622727 2.345928 2.645529 3.586037 28 C 7.574526 4.074474 1.341556 4.031442 4.587729 29 C 7.795277 3.615827 2.347506 4.941597 5.063318 30 C 6.859040 2.344670 3.606016 4.790956 4.645044 31 C 5.539323 1.354691 4.061545 3.675827 3.635071 32 H 8.040328 6.892393 6.634546 4.726609 3.121391 33 H 6.752781 3.380683 4.819897 4.219711 2.135455 34 H 4.197050 4.772954 5.746887 0.973076 3.156184 35 H 2.829449 2.244553 6.199526 3.356615 4.129589 36 H 2.454710 7.142784 10.642166 6.093055 6.854635 37 H 4.420109 8.620820 11.417250 6.629228 7.276902 38 H 6.774695 10.722897 12.777707 8.047476 8.791818 39 H 7.120378 9.736877 9.936248 5.870923 7.470548 40 H 4.915591 7.350741 8.112019 3.693094 5.618140 41 H 6.585803 4.512556 2.588095 2.256524 3.704495 42 H 8.827942 4.507056 2.584959 5.983987 6.025378 43 H 7.278152 2.555346 4.507364 5.757014 5.377797 44 H 4.105848 2.295233 6.118577 3.357970 2.080315 45 H 3.526865 3.832191 6.739247 2.715679 2.044150 46 H 4.207847 4.675081 5.556788 2.570018 5.122944 47 H 3.480982 4.404514 6.601881 3.911971 5.939083 48 H 4.616953 3.535664 4.887086 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447656 6.414602 0.000000 9 N 9.190172 11.290144 7.630519 0.000000 10 C 1.319282 1.359562 5.732020 9.979174 0.000000 11 C 2.202630 1.318566 5.645623 11.345955 2.086793 12 C 2.430019 3.601009 3.344893 10.006701 3.469656 13 C 3.282662 4.356651 2.974066 10.027439 4.252446 14 C 4.606998 5.853982 2.479454 10.053552 5.703581 15 C 5.700233 6.844389 3.167961 10.355542 6.711069 16 C 4.724343 6.414005 1.300721 8.886791 5.983589 17 C 6.065136 8.057256 2.307928 7.753767 7.382712 18 C 5.265430 7.373970 1.381142 6.861435 6.570160 19 C 8.260938 10.415257 6.489956 1.157538 9.132968 20 C 5.649293 7.878219 2.466404 5.387166 6.875792 21 C 6.560155 8.810363 3.730928 4.830873 7.750911 22 C 7.282469 9.536646 4.876414 3.507834 8.368215 23 C 7.200775 9.415347 5.083659 2.596174 8.190240 24 C 6.378816 8.546115 4.250992 3.510431 7.362570 25 C 5.547800 7.735196 2.869658 4.834082 6.661024 26 C 3.987743 4.264528 4.440454 11.389587 4.582984 27 C 4.332510 4.299991 5.227952 11.612538 4.652973 28 C 5.402568 4.840033 6.576724 12.943873 5.477664 29 C 6.096974 5.319720 7.230971 14.001156 6.166653 30 C 5.857401 5.286997 6.687475 13.824778 6.113161 31 C 4.870273 4.779164 5.350012 12.580555 5.370568 32 H 2.098774 2.151100 6.358165 9.699289 1.080449 33 H 3.230766 2.148938 6.126413 12.281188 3.148186 34 H 3.150499 4.899666 2.014176 8.194375 4.260274 35 H 5.106708 6.113583 3.321533 10.946371 6.145229 36 H 6.940930 8.957845 3.350043 7.703747 8.247795 37 H 6.925718 9.130297 4.066797 5.637159 8.143818 38 H 8.114097 10.352554 5.836259 3.484154 9.172023 39 H 6.637065 8.692196 4.894429 3.489060 7.496878 40 H 5.131401 7.207547 2.519781 5.651058 6.214303 41 H 4.121578 4.356231 4.998768 10.840693 4.443318 42 H 7.034650 6.027888 8.306537 15.012982 6.976940 43 H 6.654318 5.975675 7.432191 14.712743 6.891118 44 H 3.260159 3.978138 4.038418 10.910276 4.128315 45 H 2.507686 4.192817 2.725434 9.139188 3.744964 46 H 5.566467 6.846308 2.972460 9.619741 6.560270 47 H 6.612982 7.848084 3.467488 10.532002 7.687563 48 H 6.029050 6.828494 4.172816 11.314991 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823538 3.914539 2.549997 1.534531 0.000000 16 C 5.431633 2.956352 2.519633 1.506445 2.483365 17 C 7.213136 4.762222 4.813497 3.913986 4.678847 18 C 6.667165 4.353032 4.272872 3.670876 4.347064 19 C 10.385667 8.933492 8.946991 8.926930 9.259643 20 C 7.386330 5.330568 5.292674 4.938318 5.478919 21 C 8.372711 6.360322 6.527320 6.144205 6.769038 22 C 9.256047 7.441136 7.598465 7.344075 7.883147 23 C 9.257037 7.635313 7.636883 7.540431 7.922633 24 C 8.374749 6.804520 6.617271 6.602957 6.862174 25 C 7.393686 5.607232 5.359702 5.239840 5.551409 26 C 3.205044 2.505160 1.524030 2.531367 3.009602 27 C 3.569674 3.563509 2.535949 3.625587 3.681190 28 C 4.204114 4.693594 3.806596 4.771750 4.692899 29 C 4.523418 5.049163 4.346903 5.122645 5.146820 30 C 4.235860 4.365414 3.842879 4.415226 4.688501 31 C 3.582364 3.090259 2.554043 3.111855 3.648933 32 H 3.129744 4.454817 5.178715 6.607733 7.554655 33 H 1.081590 2.861298 3.526456 4.816836 5.837208 34 H 4.286252 2.623741 1.931510 2.535162 3.104361 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138287 5.720041 5.871755 4.950027 5.679494 37 H 8.608146 6.503347 6.806553 6.303174 7.046142 38 H 10.094322 8.299874 8.557978 8.275948 8.865313 39 H 8.629143 7.271564 6.968780 7.084552 7.205265 40 H 6.840844 5.127835 4.648329 4.614642 4.772334 41 H 3.862415 3.811516 2.736677 3.877045 3.824733 42 H 5.346667 6.093770 5.429759 6.175059 6.117195 43 H 4.899801 5.042318 4.687669 5.084945 5.405496 44 H 2.747929 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982375 4.193079 2.765703 2.163124 1.091755 47 H 6.787218 4.713366 3.502532 2.171119 1.092226 48 H 5.787530 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237167 5.763763 10.335496 6.785588 27 C 4.890113 7.258678 6.596398 10.621765 7.433171 28 C 6.140460 8.542990 7.946294 11.971166 8.814870 29 C 6.575292 8.973361 8.565770 12.989013 9.583414 30 C 5.852854 8.173782 7.947287 12.763680 9.096319 31 C 4.503862 6.807999 6.584598 11.500505 7.753969 32 H 6.773958 7.998835 7.095086 8.946384 7.191448 33 H 5.693393 7.603804 7.196348 11.290230 8.066533 34 H 2.520435 4.276881 3.260452 7.141399 3.854667 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724222 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184770 5.878038 4.636286 2.673148 3.405366 40 H 3.773060 4.023582 2.683426 4.600161 2.149240 41 H 4.929686 7.190511 6.351824 9.893567 7.003711 42 H 7.640947 10.040322 9.644300 14.015370 10.657397 43 H 6.484591 8.710034 8.627453 13.633668 9.850296 44 H 3.350853 5.077160 4.945556 9.820696 6.065254 45 H 2.564660 3.917641 3.498753 8.054184 4.423625 46 H 2.756094 4.794450 4.178843 8.560513 5.074250 47 H 2.696591 4.495721 4.397934 9.428076 5.583100 48 H 3.437421 5.712129 5.401739 10.235178 6.524649 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093788 9.061953 7.971356 6.754723 27 C 8.751027 9.672307 9.444912 8.241360 7.146395 28 C 10.132828 11.058623 10.814643 9.593376 8.518176 29 C 10.859758 11.884549 11.769889 10.607417 9.452310 30 C 10.304331 11.425935 11.472123 10.405688 9.165775 31 C 8.940044 10.082324 10.183046 9.164745 7.896084 32 H 7.982299 8.432862 8.146305 7.365711 6.854259 33 H 9.077822 10.047898 10.109695 9.213147 8.150496 34 H 5.174320 6.057494 5.889042 4.773830 3.597128 35 H 6.796317 8.068478 8.396096 7.547151 6.170820 36 H 2.925987 4.245393 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343128 9.149839 8.788600 7.530007 6.536111 42 H 11.939418 12.954795 12.814469 11.632903 10.497715 43 H 11.007510 12.181122 12.313521 11.296703 10.024913 44 H 7.008687 8.169660 8.492673 7.736769 6.502430 45 H 5.355990 6.449625 6.740531 6.029428 4.845807 46 H 6.431663 7.417019 7.286551 6.129621 4.898099 47 H 6.784149 7.936655 8.077205 7.109242 5.797293 48 H 7.829249 8.930231 8.921026 7.809536 6.527336 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554542 5.485314 6.280359 7.059669 7.113784 33 H 3.026888 3.487309 3.855222 3.856312 3.435125 34 H 3.200808 3.615167 5.001465 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062290 36 H 7.287999 8.332394 9.610024 10.006616 9.160417 37 H 8.325719 9.172177 10.535256 11.145499 10.466503 38 H 10.066370 10.689637 12.075833 12.870026 12.364825 39 H 8.212238 8.300846 9.605824 10.714747 10.652787 40 H 5.947416 6.223833 7.576538 8.563050 8.369560 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950438 4.019819 45 H 3.456556 4.470871 5.687097 6.109395 5.412458 46 H 3.350325 3.701519 4.811673 5.527905 5.299258 47 H 4.010482 4.736434 5.665496 5.999400 5.443904 48 H 2.669619 3.181068 3.946566 4.291779 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409394 0.000000 33 H 2.986504 4.162658 0.000000 34 H 4.436317 4.886840 4.869241 0.000000 35 H 2.792343 7.124760 4.744674 3.536193 0.000000 36 H 7.799161 8.818222 8.532621 5.316183 5.198980 37 H 9.084519 8.445306 9.245016 5.701587 6.801164 38 H 11.008113 9.197428 10.888859 7.080192 8.937883 39 H 9.483489 7.405224 9.496113 5.052330 8.091735 40 H 7.155463 6.468697 7.561435 2.809078 5.629089 41 H 3.371487 5.128932 4.060118 3.180575 4.515075 42 H 3.388359 7.822323 4.617708 6.935594 6.025902 43 H 2.133850 7.911371 3.967271 6.558013 4.529556 44 H 2.788528 5.163079 2.713080 3.618780 2.592108 45 H 4.095023 4.590956 3.806555 2.511054 3.091581 46 H 4.293508 7.293227 6.157312 2.655541 3.062373 47 H 4.447101 8.529560 6.765457 3.931340 2.517696 48 H 3.119442 7.773440 5.643902 3.749572 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877231 10.190187 7.484667 5.566159 42 H 11.068927 12.228633 13.944417 11.701678 9.589293 43 H 9.644349 11.083471 13.086458 11.598454 9.273422 44 H 5.964885 7.004244 8.971383 8.267001 6.075199 45 H 4.825026 5.460597 7.270229 6.604227 4.538297 46 H 5.807126 6.867424 8.445340 6.357617 4.011003 47 H 5.388780 6.974136 8.871883 7.525362 5.128739 48 H 6.710641 8.108241 9.922755 8.076030 5.683277 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947210 4.492622 0.000000 45 H 4.550986 7.164390 6.059837 1.779224 0.000000 46 H 3.530335 6.492394 6.135799 4.755697 4.369866 47 H 4.901908 6.921628 6.028564 4.926375 4.844849 48 H 3.519747 5.195811 4.634682 4.446657 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926080641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000034 -0.000010 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3272. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 3589 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3123 1513. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000121 -0.000004211 -0.000002082 2 9 -0.000001126 -0.000001857 -0.000000492 3 9 0.000002020 0.000004335 0.000001488 4 8 0.000000723 0.000001240 0.000000480 5 7 -0.000002934 0.000001153 0.000001386 6 7 -0.000002958 0.000002036 0.000001944 7 7 -0.000003874 0.000002966 0.000002622 8 7 0.000000697 -0.000001417 -0.000001052 9 7 0.000001194 0.000001451 0.000000359 10 6 -0.000003807 0.000003388 0.000002956 11 6 -0.000003493 0.000001778 0.000001980 12 6 -0.000002052 -0.000000446 0.000000425 13 6 0.000000031 0.000000163 -0.000000103 14 6 0.000000882 -0.000001593 -0.000001026 15 6 0.000002916 -0.000001175 -0.000001502 16 6 0.000000558 -0.000002178 -0.000001285 17 6 -0.000000002 -0.000003811 -0.000001890 18 6 0.000000399 -0.000002269 -0.000001126 19 6 0.000000864 0.000001104 -0.000000065 20 6 0.000000644 -0.000001453 -0.000000937 21 6 -0.000000112 -0.000002245 -0.000001003 22 6 0.000000237 -0.000001580 -0.000000790 23 6 0.000000909 0.000000056 -0.000000167 24 6 0.000001586 0.000000879 0.000000162 25 6 0.000001470 0.000000135 -0.000000347 26 6 0.000000205 0.000000658 0.000000223 27 6 0.000000963 0.000002303 0.000000803 28 6 0.000001098 0.000002807 0.000001108 29 6 0.000000624 0.000001854 0.000000715 30 6 -0.000000232 0.000000268 0.000000176 31 6 -0.000000300 -0.000000392 0.000000110 32 1 -0.000004064 0.000004201 0.000003333 33 1 -0.000003455 0.000001269 0.000001713 34 1 0.000000727 0.000000840 0.000000219 35 1 0.000000315 -0.000002449 -0.000001315 36 1 -0.000000268 -0.000004835 -0.000002288 37 1 -0.000000917 -0.000003408 -0.000001415 38 1 -0.000000588 -0.000002065 -0.000000915 39 1 0.000002266 0.000002130 0.000000312 40 1 0.000002024 0.000000751 -0.000000284 41 1 0.000001503 0.000003057 0.000000992 42 1 0.000000724 0.000002359 0.000000922 43 1 -0.000000735 -0.000000520 -0.000000055 44 1 -0.000002562 -0.000001255 0.000000185 45 1 -0.000002143 -0.000000828 0.000000211 46 1 0.000003373 -0.000000182 -0.000001177 47 1 0.000003453 -0.000002261 -0.000002191 48 1 0.000003096 -0.000000752 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004835 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000097 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= -2.27D-12 DEPred=-1.27D-11 R= 1.80D-01 Trust test= 1.80D-01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.25040869D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25701 0.74299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 -0.00000 0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 -0.00000 0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 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 0.000077 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.174036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963166 7.935175 6.652511 2 9 0 -2.032122 10.792580 2.892833 3 9 0 2.331528 9.568301 -0.072465 4 8 0 1.107682 8.410887 4.417652 5 7 0 1.139600 11.153862 5.063907 6 7 0 2.169596 10.877917 5.888369 7 7 0 2.735994 12.511847 4.433113 8 7 0 -0.479091 7.355690 6.488461 9 7 0 3.707057 4.240170 12.055733 10 6 0 3.099837 11.716723 5.474171 11 6 0 1.497561 12.123466 4.200603 12 6 0 -0.086618 10.387388 5.130825 13 6 0 -0.046797 9.169962 4.171861 14 6 0 -1.327762 8.298848 4.358226 15 6 0 -1.293960 7.069437 3.440517 16 6 0 -1.458096 7.853052 5.791284 17 6 0 -2.195131 7.250802 8.028180 18 6 0 -0.874519 7.014104 7.766940 19 6 0 2.935994 4.712649 11.333154 20 6 0 0.108775 6.431314 8.698233 21 6 0 -0.140784 6.387419 10.075637 22 6 0 0.780810 5.822358 10.942781 23 6 0 1.975721 5.298449 10.436276 24 6 0 2.241157 5.346130 9.063892 25 6 0 1.310406 5.910255 8.204080 26 6 0 0.049444 9.668487 2.734892 27 6 0 1.164452 9.370393 1.952910 28 6 0 1.249239 9.868020 0.661422 29 6 0 0.262429 10.663479 0.101314 30 6 0 -0.854616 10.967658 0.872856 31 6 0 -0.938851 10.468369 2.161510 32 1 0 4.072613 11.761362 5.942235 33 1 0 0.829898 12.506541 3.440790 34 1 0 1.008735 8.009118 5.298371 35 1 0 -2.196731 8.914572 4.111029 36 1 0 -2.751930 7.043152 8.929630 37 1 0 -1.053433 6.814238 10.477924 38 1 0 0.587604 5.791351 12.009053 39 1 0 3.170271 4.940198 8.680032 40 1 0 1.505440 5.945612 7.138538 41 1 0 1.961428 8.760574 2.358345 42 1 0 0.373062 11.032137 -0.911278 43 1 0 -1.659543 11.585399 0.492330 44 1 0 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6.240397 9.564617 5.028945 5.928004 18 C 2.540231 6.274858 8.846408 4.134956 5.338601 19 C 8.191043 11.527652 12.410918 8.052568 9.166227 20 C 3.985398 7.570122 9.576349 4.820778 6.047593 21 C 4.698849 8.635697 10.918531 6.137254 7.033903 22 C 6.073530 9.870023 11.737651 7.027420 7.944484 23 C 6.757352 10.156368 11.348651 6.831149 7.990451 24 C 6.293083 9.273979 10.065183 5.680233 7.137440 25 C 4.977056 7.951033 9.106327 4.542169 6.114350 26 C 5.237168 2.370959 3.619282 2.352255 2.969696 27 C 6.417424 3.622727 2.345928 2.645530 3.586040 28 C 7.574523 4.074474 1.341556 4.031443 4.587732 29 C 7.795273 3.615827 2.347506 4.941598 5.063323 30 C 6.859034 2.344670 3.606016 4.790957 4.645049 31 C 5.539315 1.354691 4.061545 3.675827 3.635075 32 H 8.040298 6.892400 6.634570 4.726611 3.121391 33 H 6.752768 3.380692 4.819866 4.219693 2.135455 34 H 4.197042 4.772954 5.746888 0.973076 3.156187 35 H 2.829447 2.244551 6.199526 3.356615 4.129589 36 H 2.454710 7.142777 10.642164 6.093050 6.854616 37 H 4.420110 8.620826 11.417247 6.629224 7.276903 38 H 6.774695 10.722906 12.777704 8.047473 8.791830 39 H 7.120378 9.736885 9.936248 5.870931 7.470582 40 H 4.915590 7.350745 8.112019 3.693103 5.618166 41 H 6.585801 4.512556 2.588095 2.256525 3.704496 42 H 8.827938 4.507057 2.584959 5.983988 6.025383 43 H 7.278145 2.555346 4.507364 5.757014 5.377802 44 H 4.105830 2.295230 6.118574 3.357970 2.080315 45 H 3.526839 3.832188 6.739248 2.715680 2.044149 46 H 4.207860 4.675080 5.556789 2.570020 5.122944 47 H 3.481003 4.404511 6.601881 3.911972 5.939083 48 H 4.616965 3.535662 4.887085 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447666 6.414607 0.000000 9 N 9.190204 11.290171 7.630519 0.000000 10 C 1.319282 1.359562 5.732026 9.979204 0.000000 11 C 2.202630 1.318566 5.645629 11.345981 2.086793 12 C 2.430018 3.601009 3.344907 10.006728 3.469656 13 C 3.282667 4.356647 2.974071 10.027448 4.252448 14 C 4.606999 5.853980 2.479453 10.053550 5.703581 15 C 5.700238 6.844385 3.167952 10.355524 6.711071 16 C 4.724339 6.414000 1.300721 8.886790 5.983583 17 C 6.065113 8.057239 2.307928 7.753768 7.382690 18 C 5.265426 7.373967 1.381142 6.861435 6.570154 19 C 8.260967 10.415281 6.489955 1.157538 9.132994 20 C 5.649301 7.878225 2.466404 5.387166 6.875797 21 C 6.560155 8.810366 3.730929 4.830874 7.750909 22 C 7.282478 9.536655 4.876415 3.507834 8.368221 23 C 7.200799 9.415365 5.083659 2.596174 8.190260 24 C 6.378850 8.546138 4.250991 3.510431 7.362600 25 C 5.547827 7.735213 2.869657 4.834082 6.661046 26 C 3.987754 4.264528 4.440457 11.389593 4.582992 27 C 4.332526 4.299987 5.227952 11.612539 4.652984 28 C 5.402585 4.840032 6.576725 12.943874 5.477679 29 C 6.096989 5.319725 7.230972 14.001160 6.166669 30 C 5.857412 5.287005 6.687477 13.824785 6.113174 31 C 4.870282 4.779170 5.350015 12.580563 5.370579 32 H 2.098774 2.151100 6.358170 9.699321 1.080449 33 H 3.230766 2.148938 6.126420 12.281213 3.148186 34 H 3.150509 4.899661 2.014176 8.194379 4.260276 35 H 5.106709 6.113584 3.321534 10.946373 6.145230 36 H 6.940901 8.957824 3.350043 7.703748 8.247766 37 H 6.925707 9.130293 4.066799 5.637159 8.143805 38 H 8.114101 10.352562 5.836260 3.484154 9.172025 39 H 6.637110 8.692226 4.894428 3.489060 7.496919 40 H 5.131437 7.207568 2.519778 5.651058 6.214333 41 H 4.121595 4.356221 4.998769 10.840692 4.443328 42 H 7.034665 6.027893 8.306538 15.012985 6.976956 43 H 6.654327 5.975686 7.432193 14.712752 6.891131 44 H 3.260156 3.978142 4.038433 10.910306 4.128315 45 H 2.507681 4.192817 2.725451 9.139220 3.744961 46 H 5.566473 6.846301 2.972448 9.619717 6.560271 47 H 6.612985 7.848081 3.467476 10.531978 7.687564 48 H 6.029056 6.828490 4.172808 11.314972 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333024 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823532 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956352 2.519632 1.506445 2.483365 17 C 7.213125 4.762212 4.813493 3.913986 4.678852 18 C 6.667166 4.353037 4.272873 3.670875 4.347060 19 C 10.385691 8.933517 8.946999 8.926928 9.259626 20 C 7.386338 5.330581 5.292678 4.938317 5.478909 21 C 8.372719 6.360334 6.527323 6.144205 6.769031 22 C 9.256060 7.441153 7.598470 7.344075 7.883137 23 C 9.257057 7.635336 7.636890 7.540430 7.922617 24 C 8.374771 6.804545 6.617279 6.602955 6.862156 25 C 7.393703 5.607253 5.359709 5.239837 5.551393 26 C 3.205038 2.505160 1.524030 2.531367 3.009601 27 C 3.569663 3.563509 2.535950 3.625587 3.681190 28 C 4.204105 4.693594 3.806596 4.771750 4.692898 29 C 4.523415 5.049162 4.346903 5.122644 5.146820 30 C 4.235862 4.365413 3.842878 4.415226 4.688500 31 C 3.582366 3.090258 2.554043 3.111854 3.648931 32 H 3.129744 4.454817 5.178718 6.607733 7.554658 33 H 1.081590 2.861299 3.526446 4.816832 5.837198 34 H 4.286246 2.623745 1.931511 2.535159 3.104356 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138272 5.720029 5.871749 4.950027 5.679502 37 H 8.608149 6.503353 6.806554 6.303176 7.046140 38 H 10.094335 8.299889 8.557982 8.275948 8.865303 39 H 8.629170 7.271593 6.968790 7.084548 7.205243 40 H 6.840862 5.127858 4.648338 4.614638 4.772314 41 H 3.862399 3.811517 2.736678 3.877046 3.824734 42 H 5.346664 6.093769 5.429759 6.175059 6.117195 43 H 4.899807 5.042317 4.687669 5.084944 5.405494 44 H 2.747934 1.091580 2.187542 2.818090 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982366 4.193079 2.765703 2.163124 1.091755 47 H 6.787213 4.713365 3.502532 2.171118 1.092226 48 H 5.787524 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538871 4.937725 3.764527 2.456348 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763763 10.335502 6.785591 27 C 4.890112 7.258676 6.596397 10.621767 7.433171 28 C 6.140460 8.542988 7.946293 11.971167 8.814870 29 C 6.575292 8.973359 8.565770 12.989016 9.583415 30 C 5.852853 8.173778 7.947287 12.763686 9.096321 31 C 4.503860 6.807995 6.584598 11.500513 7.753972 32 H 6.773951 7.998809 7.095078 8.946411 7.191450 33 H 5.693391 7.603798 7.196352 11.290253 8.066543 34 H 2.520431 4.276875 3.260449 7.141403 3.854666 35 H 2.120299 4.255844 4.327322 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817414 2.737757 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671212 3.405930 39 H 6.184768 5.878039 4.636286 2.673148 3.405366 40 H 3.773058 4.023582 2.683425 4.600161 2.149240 41 H 4.929686 7.190509 6.351823 9.893567 7.003710 42 H 7.640946 10.040320 9.644300 14.015372 10.657398 43 H 6.484590 8.710030 8.627454 13.633676 9.850299 44 H 3.350856 5.077155 4.945565 9.820724 6.065271 45 H 2.564658 3.917628 3.498759 8.054214 4.423643 46 H 2.756094 4.794455 4.178837 8.560491 5.074237 47 H 2.696591 4.495730 4.397929 9.428054 5.583088 48 H 3.437421 5.712133 5.401736 10.235160 6.524640 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093791 9.061958 7.971362 6.754728 27 C 8.751027 9.672307 9.444914 8.241362 7.146397 28 C 10.132827 11.058623 10.814644 9.593377 8.518177 29 C 10.859759 11.884552 11.769892 10.607420 9.452312 30 C 10.304335 11.425940 11.472129 10.405693 9.165778 31 C 8.940049 10.082330 10.183053 9.164751 7.896089 32 H 7.982292 8.432864 8.146325 7.365743 6.854283 33 H 9.077834 10.047914 10.109715 9.213165 8.150510 34 H 5.174318 6.057493 5.889045 4.773836 3.597134 35 H 6.796321 8.068481 8.396098 7.547151 6.170819 36 H 2.925987 4.245393 5.259720 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343126 9.149836 8.788599 7.530008 6.536112 42 H 11.939420 12.954797 12.814472 11.632904 10.497716 43 H 11.007515 12.181128 12.313527 11.296708 10.024916 44 H 7.008704 8.169682 8.492699 7.736796 6.502453 45 H 5.356004 6.449646 6.740559 6.029460 4.845835 46 H 6.431651 7.417004 7.286531 6.129597 4.898078 47 H 6.784141 7.936641 8.077185 7.109218 5.797272 48 H 7.829242 8.930220 8.921011 7.809518 6.527320 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554554 5.485331 6.280380 7.059689 7.113801 33 H 3.026872 3.487282 3.855195 3.856294 3.435118 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062289 36 H 7.287994 8.332390 9.610021 10.006613 9.160413 37 H 8.325720 9.172176 10.535255 11.145500 10.466506 38 H 10.066373 10.689636 12.075832 12.870028 12.364831 39 H 8.212244 8.300850 9.605826 10.714750 10.652792 40 H 5.947421 6.223836 7.576539 8.563052 8.369562 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899993 4.950435 4.019815 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350325 3.701519 4.811674 5.527906 5.299258 47 H 4.010481 4.736433 5.665495 5.999399 5.443903 48 H 2.669618 3.181067 3.946565 4.291778 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409406 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886845 4.869231 0.000000 35 H 2.792342 7.124761 4.744676 3.536191 0.000000 36 H 7.799155 8.818188 8.532613 5.316177 5.198979 37 H 9.084523 8.445286 9.245026 5.701582 6.801169 38 H 11.008119 9.197424 10.888876 7.080190 8.937887 39 H 9.483495 7.405270 9.496133 5.052339 8.091733 40 H 7.155466 6.468730 7.561447 2.809089 5.629086 41 H 3.371488 5.128947 4.060089 3.180576 4.515075 42 H 3.388359 7.822346 4.617690 6.935595 6.025901 43 H 2.133850 7.911388 3.967271 6.558013 4.529555 44 H 2.788525 5.163078 2.713089 3.618785 2.592109 45 H 4.095022 4.590953 3.806558 2.511060 3.091578 46 H 4.293508 7.293231 6.157298 2.655536 3.062373 47 H 4.447099 8.529562 6.765450 3.931335 2.517696 48 H 3.119440 7.773446 5.643889 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877228 10.190184 7.484670 5.566163 42 H 11.068923 12.228634 13.944419 11.701680 9.589294 43 H 9.644344 11.083476 13.086466 11.598459 9.273424 44 H 5.964876 7.004257 8.971404 8.267030 6.075222 45 H 4.825009 5.460604 7.270247 6.604262 4.538327 46 H 5.807133 6.867418 8.445326 6.357589 4.010978 47 H 5.388793 6.974134 8.871872 7.525333 5.128714 48 H 6.710648 8.108239 9.922747 8.076008 5.683258 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947206 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530336 6.492394 6.135799 4.755698 4.369866 47 H 4.901908 6.921627 6.028561 4.926376 4.844847 48 H 3.519746 5.195810 4.634681 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924954504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000025 0.000008 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2770 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 895. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 372. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 -0.000004278 -0.000002096 2 9 -0.000001165 -0.000001821 -0.000000527 3 9 0.000001937 0.000004329 0.000001550 4 8 0.000000750 0.000001285 0.000000375 5 7 -0.000002740 0.000001058 0.000001403 6 7 -0.000003026 0.000001934 0.000001926 7 7 -0.000004080 0.000003215 0.000002833 8 7 0.000000809 -0.000001315 -0.000000819 9 7 0.000001228 0.000001516 0.000000404 10 6 -0.000003747 0.000003189 0.000002688 11 6 -0.000003432 0.000001862 0.000001974 12 6 -0.000002002 -0.000000315 0.000000458 13 6 0.000000004 -0.000000073 0.000000076 14 6 0.000000853 -0.000001525 -0.000001071 15 6 0.000002851 -0.000001168 -0.000001464 16 6 0.000000650 -0.000002195 -0.000001252 17 6 0.000000021 -0.000003887 -0.000001930 18 6 0.000000433 -0.000002221 -0.000001318 19 6 0.000001021 0.000000915 0.000000062 20 6 0.000000540 -0.000001437 -0.000000873 21 6 -0.000000189 -0.000002212 -0.000001025 22 6 -0.000000010 -0.000001474 -0.000000699 23 6 0.000000922 0.000000093 -0.000000217 24 6 0.000001659 0.000000898 -0.000000074 25 6 0.000001500 0.000000120 -0.000000416 26 6 0.000000180 0.000000686 0.000000306 27 6 0.000001091 0.000002229 0.000000735 28 6 0.000001214 0.000002832 0.000000942 29 6 0.000000530 0.000001859 0.000000793 30 6 -0.000000173 0.000000279 0.000000177 31 6 -0.000000418 -0.000000221 -0.000000097 32 1 -0.000004041 0.000004163 0.000003320 33 1 -0.000003482 0.000001301 0.000001742 34 1 0.000000689 0.000000831 0.000000211 35 1 0.000000311 -0.000002453 -0.000001305 36 1 -0.000000264 -0.000004851 -0.000002307 37 1 -0.000000877 -0.000003443 -0.000001425 38 1 -0.000000585 -0.000002081 -0.000000844 39 1 0.000002319 0.000002134 0.000000318 40 1 0.000002034 0.000000754 -0.000000257 41 1 0.000001516 0.000002993 0.000001035 42 1 0.000000737 0.000002355 0.000000946 43 1 -0.000000695 -0.000000525 -0.000000017 44 1 -0.000002604 -0.000001272 0.000000197 45 1 -0.000002189 -0.000000870 0.000000262 46 1 0.000003429 -0.000000206 -0.000001157 47 1 0.000003480 -0.000002241 -0.000002193 48 1 0.000003087 -0.000000747 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004851 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000023 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= 3.77D-11 DEPred=-4.17D-11 R=-9.04D-01 Trust test=-9.04D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-8.31074325D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 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0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.073814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963173 7.935153 6.652502 2 9 0 -2.032117 10.792588 2.892841 3 9 0 2.331524 9.568303 -0.072468 4 8 0 1.107680 8.410877 4.417645 5 7 0 1.139608 11.153852 5.063908 6 7 0 2.169610 10.877897 5.888357 7 7 0 2.735996 12.511844 4.433114 8 7 0 -0.479092 7.355691 6.488460 9 7 0 3.707061 4.240197 12.055744 10 6 0 3.099849 11.716707 5.474160 11 6 0 1.497561 12.123466 4.200611 12 6 0 -0.086611 10.387380 5.130829 13 6 0 -0.046797 9.169957 4.171860 14 6 0 -1.327764 8.298847 4.358224 15 6 0 -1.293968 7.069439 3.440511 16 6 0 -1.458098 7.853047 5.791281 17 6 0 -2.195138 7.250783 8.028172 18 6 0 -0.874522 7.014098 7.766937 19 6 0 2.935996 4.712670 11.333162 20 6 0 0.108773 6.431314 8.698232 21 6 0 -0.140789 6.387420 10.075636 22 6 0 0.780807 5.822365 10.942782 23 6 0 1.975722 5.298463 10.436281 24 6 0 2.241162 5.346145 9.063897 25 6 0 1.310409 5.910262 8.204083 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164449 9.370393 1.952908 28 6 0 1.249237 9.868024 0.661422 29 6 0 0.262428 10.663488 0.101318 30 6 0 -0.854614 10.967668 0.872863 31 6 0 -0.938849 10.468375 2.161515 32 1 0 4.072629 11.761340 5.942215 33 1 0 0.829891 12.506550 3.440809 34 1 0 1.008735 8.009109 5.298366 35 1 0 -2.196732 8.914575 4.111030 36 1 0 -2.751938 7.043124 8.929620 37 1 0 -1.053441 6.814233 10.477920 38 1 0 0.587598 5.791358 12.009054 39 1 0 3.170279 4.940218 8.680040 40 1 0 1.505446 5.945620 7.138541 41 1 0 1.961424 8.760568 2.358340 42 1 0 0.373062 11.032150 -0.911273 43 1 0 -1.659540 11.585414 0.492340 44 1 0 -0.930263 11.037346 4.891365 45 1 0 -0.179705 10.045043 6.163227 46 1 0 -0.401049 6.477162 3.649870 47 1 0 -2.177327 6.448402 3.604666 48 1 0 -1.274211 7.375600 2.392149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813195 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668270 4.225625 4.795680 0.000000 5 N 5.451281 3.860555 5.506086 2.818260 0.000000 6 N 5.965662 5.160902 6.105136 3.062169 1.347877 7 N 7.638869 5.297470 5.397064 4.412436 2.188721 8 N 2.556041 5.210818 7.472683 2.814167 4.367558 9 N 9.345573 12.642420 13.318196 9.082505 10.162490 10 C 7.242160 5.818443 5.997586 4.001684 2.080302 11 C 6.591804 3.992509 5.048124 3.739309 1.346685 12 C 4.074741 2.992955 5.795909 2.416925 1.447609 13 C 4.022882 2.865366 4.881538 1.403364 2.477730 14 C 2.840870 2.976946 5.884976 2.438744 3.838876 15 C 3.721907 3.834924 5.632897 2.919274 5.023957 16 C 1.735999 4.167896 7.189360 2.963320 4.262917 17 C 1.717763 6.240399 9.564619 5.028948 5.928013 18 C 2.540231 6.274857 8.846410 4.134957 5.338600 19 C 8.191043 11.527644 12.410921 8.052567 9.166209 20 C 3.985398 7.570118 9.576351 4.820779 6.047586 21 C 4.698849 8.635692 10.918533 6.137256 7.033897 22 C 6.073530 9.870016 11.737654 7.027421 7.944473 23 C 6.757352 10.156361 11.348654 6.831149 7.990436 24 C 6.293083 9.273974 10.065186 5.680231 7.137423 25 C 4.977056 7.951030 9.106329 4.542167 6.114336 26 C 5.237171 2.370959 3.619282 2.352255 2.969693 27 C 6.417426 3.622727 2.345928 2.645529 3.586038 28 C 7.574525 4.074474 1.341556 4.031443 4.587729 29 C 7.795276 3.615827 2.347506 4.941598 5.063319 30 C 6.859037 2.344670 3.606016 4.790957 4.645045 31 C 5.539320 1.354691 4.061545 3.675828 3.635072 32 H 8.040319 6.892394 6.634552 4.726610 3.121391 33 H 6.752776 3.380685 4.819887 4.219706 2.135455 34 H 4.197048 4.772954 5.746888 0.973076 3.156185 35 H 2.829448 2.244552 6.199526 3.356615 4.129589 36 H 2.454710 7.142781 10.642166 6.093054 6.854629 37 H 4.420109 8.620820 11.417249 6.629227 7.276901 38 H 6.774695 10.722899 12.777706 8.047475 8.791821 39 H 7.120378 9.736880 9.936251 5.870927 7.470561 40 H 4.915591 7.350743 8.112021 3.693099 5.618151 41 H 6.585802 4.512557 2.588095 2.256524 3.704495 42 H 8.827941 4.507056 2.584959 5.983988 6.025379 43 H 7.278149 2.555346 4.507364 5.757014 5.377797 44 H 4.105841 2.295232 6.118576 3.357970 2.080315 45 H 3.526857 3.832190 6.739247 2.715680 2.044150 46 H 4.207852 4.675081 5.556790 2.570018 5.122944 47 H 3.480989 4.404513 6.601881 3.911971 5.939083 48 H 4.616957 3.535664 4.887086 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447660 6.414604 0.000000 9 N 9.190183 11.290154 7.630519 0.000000 10 C 1.319282 1.359562 5.732022 9.979186 0.000000 11 C 2.202630 1.318566 5.645625 11.345965 2.086793 12 C 2.430019 3.601009 3.344897 10.006710 3.469656 13 C 3.282664 4.356650 2.974067 10.027442 4.252446 14 C 4.606998 5.853982 2.479454 10.053552 5.703581 15 C 5.700235 6.844388 3.167958 10.355536 6.711069 16 C 4.724342 6.414003 1.300721 8.886790 5.983587 17 C 6.065129 8.057251 2.307928 7.753767 7.382705 18 C 5.265429 7.373970 1.381142 6.861435 6.570159 19 C 8.260949 10.415266 6.489955 1.157538 9.132978 20 C 5.649296 7.878222 2.466404 5.387165 6.875795 21 C 6.560155 8.810364 3.730928 4.830873 7.750911 22 C 7.282472 9.536649 4.876414 3.507834 8.368217 23 C 7.200784 9.415354 5.083659 2.596174 8.190248 24 C 6.378829 8.546125 4.250992 3.510431 7.362583 25 C 5.547811 7.735204 2.869658 4.834082 6.661034 26 C 3.987745 4.264528 4.440455 11.389589 4.582986 27 C 4.332514 4.299989 5.227952 11.612539 4.652975 28 C 5.402572 4.840031 6.576725 12.943875 5.477667 29 C 6.096977 5.319720 7.230972 14.001159 6.166656 30 C 5.857403 5.286998 6.687476 13.824781 6.113164 31 C 4.870275 4.779165 5.350013 12.580558 5.370571 32 H 2.098774 2.151100 6.358167 9.699302 1.080449 33 H 3.230766 2.148938 6.126415 12.281197 3.148186 34 H 3.150502 4.899665 2.014177 8.194377 4.260275 35 H 5.106708 6.113583 3.321533 10.946372 6.145229 36 H 6.940921 8.957839 3.350043 7.703747 8.247787 37 H 6.925714 9.130295 4.066798 5.637159 8.143813 38 H 8.114098 10.352556 5.836259 3.484154 9.172024 39 H 6.637082 8.692209 4.894429 3.489060 7.496894 40 H 5.131415 7.207557 2.519781 5.651058 6.214316 41 H 4.121582 4.356228 4.998769 10.840694 4.443321 42 H 7.034653 6.027888 8.306537 15.012984 6.976943 43 H 6.654320 5.975677 7.432191 14.712747 6.891121 44 H 3.260158 3.978139 4.038422 10.910285 4.128315 45 H 2.507685 4.192817 2.725439 9.139197 3.744963 46 H 5.566469 6.846306 2.972456 9.619734 6.560270 47 H 6.612983 7.848083 3.467485 10.531994 7.687564 48 H 6.029051 6.828492 4.172814 11.314985 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823536 3.914539 2.549997 1.534531 0.000000 16 C 5.431632 2.956352 2.519632 1.506445 2.483365 17 C 7.213132 4.762218 4.813495 3.913986 4.678849 18 C 6.667165 4.353033 4.272872 3.670876 4.347063 19 C 10.385676 8.933500 8.946994 8.926930 9.259638 20 C 7.386333 5.330572 5.292675 4.938318 5.478916 21 C 8.372713 6.360325 6.527321 6.144205 6.769037 22 C 9.256051 7.441141 7.598466 7.344075 7.883144 23 C 9.257045 7.635320 7.636885 7.540431 7.922628 24 C 8.374758 6.804528 6.617275 6.602957 6.862169 25 C 7.393693 5.607239 5.359705 5.239840 5.551404 26 C 3.205042 2.505160 1.524030 2.531367 3.009602 27 C 3.569670 3.563509 2.535950 3.625588 3.681190 28 C 4.204111 4.693594 3.806597 4.771750 4.692899 29 C 4.523416 5.049163 4.346903 5.122645 5.146820 30 C 4.235859 4.365414 3.842879 4.415226 4.688501 31 C 3.582364 3.090258 2.554043 3.111855 3.648933 32 H 3.129744 4.454817 5.178716 6.607733 7.554656 33 H 1.081590 2.861298 3.526453 4.816835 5.837205 34 H 4.286251 2.623742 1.931510 2.535161 3.104359 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138281 5.720037 5.871753 4.950027 5.679497 37 H 8.608145 6.503347 6.806553 6.303174 7.046142 38 H 10.094325 8.299877 8.557979 8.275948 8.865310 39 H 8.629154 7.271575 6.968784 7.084551 7.205258 40 H 6.840853 5.127843 4.648333 4.614641 4.772328 41 H 3.862410 3.811516 2.736678 3.877046 3.824734 42 H 5.346665 6.093769 5.429759 6.175059 6.117196 43 H 4.899802 5.042318 4.687669 5.084944 5.405496 44 H 2.747931 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982373 4.193079 2.765703 2.163124 1.091755 47 H 6.787216 4.713366 3.502532 2.171119 1.092226 48 H 5.787528 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237166 5.763763 10.335499 6.785589 27 C 4.890113 7.258678 6.596398 10.621767 7.433171 28 C 6.140460 8.542990 7.946294 11.971168 8.814871 29 C 6.575292 8.973360 8.565770 12.989015 9.583415 30 C 5.852854 8.173780 7.947287 12.763682 9.096319 31 C 4.503861 6.807997 6.584598 11.500508 7.753970 32 H 6.773956 7.998828 7.095084 8.946395 7.191450 33 H 5.693392 7.603801 7.196349 11.290238 8.066536 34 H 2.520434 4.276879 3.260452 7.141401 3.854667 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773060 4.023582 2.683426 4.600161 2.149240 41 H 4.929687 7.190511 6.351824 9.893569 7.003712 42 H 7.640947 10.040321 9.644300 14.015372 10.657398 43 H 6.484591 8.710032 8.627453 13.633671 9.850296 44 H 3.350853 5.077157 4.945558 9.820704 6.065259 45 H 2.564659 3.917636 3.498754 8.054193 4.423630 46 H 2.756094 4.794452 4.178841 8.560506 5.074247 47 H 2.696591 4.495724 4.397933 9.428069 5.583096 48 H 3.437422 5.712130 5.401738 10.235172 6.524646 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093789 9.061955 7.971359 6.754726 27 C 8.751027 9.672307 9.444914 8.241362 7.146397 28 C 10.132828 11.058624 10.814645 9.593378 8.518178 29 C 10.859758 11.884550 11.769891 10.607419 9.452312 30 C 10.304332 11.425936 11.472125 10.405691 9.165777 31 C 8.940045 10.082325 10.183048 9.164748 7.896086 32 H 7.982297 8.432864 8.146313 7.365725 6.854269 33 H 9.077825 10.047903 10.109702 9.213155 8.150502 34 H 5.174320 6.057494 5.889044 4.773833 3.597131 35 H 6.796318 8.068478 8.396097 7.547151 6.170820 36 H 2.925987 4.245393 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343128 9.149839 8.788601 7.530009 6.536113 42 H 11.939419 12.954796 12.814471 11.632905 10.497717 43 H 11.007511 12.181123 12.313523 11.296705 10.024915 44 H 7.008691 8.169666 8.492680 7.736778 6.502438 45 H 5.355993 6.449631 6.740540 6.029438 4.845817 46 H 6.431660 7.417015 7.286545 6.129614 4.898093 47 H 6.784147 7.936651 8.077199 7.109235 5.797287 48 H 7.829247 8.930228 8.921022 7.809530 6.527331 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554545 5.485318 6.280364 7.059674 7.113788 33 H 3.026883 3.487301 3.855213 3.856306 3.435122 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062290 36 H 7.287997 8.332393 9.610023 10.006615 9.160415 37 H 8.325718 9.172177 10.535255 11.145499 10.466503 38 H 10.066370 10.689637 12.075833 12.870026 12.364826 39 H 8.212241 8.300850 9.605827 10.714750 10.652790 40 H 5.947419 6.223836 7.576540 8.563053 8.369562 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899995 4.950437 4.019818 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350326 3.701520 4.811675 5.527906 5.299259 47 H 4.010482 4.736434 5.665496 5.999400 5.443904 48 H 2.669619 3.181068 3.946566 4.291779 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409397 0.000000 33 H 2.986502 4.162658 0.000000 34 H 4.436317 4.886842 4.869238 0.000000 35 H 2.792342 7.124760 4.744674 3.536193 0.000000 36 H 7.799159 8.818212 8.532618 5.316182 5.198979 37 H 9.084519 8.445299 9.245017 5.701586 6.801165 38 H 11.008114 9.197427 10.888863 7.080192 8.937884 39 H 9.483492 7.405243 9.496122 5.052334 8.091735 40 H 7.155465 6.468711 7.561442 2.809084 5.629089 41 H 3.371488 5.128936 4.060109 3.180576 4.515075 42 H 3.388359 7.822328 4.617702 6.935595 6.025901 43 H 2.133850 7.911375 3.967270 6.558013 4.529555 44 H 2.788527 5.163079 2.713082 3.618782 2.592108 45 H 4.095023 4.590955 3.806556 2.511056 3.091580 46 H 4.293509 7.293228 6.157309 2.655540 3.062373 47 H 4.447100 8.529561 6.765455 3.931339 2.517696 48 H 3.119442 7.773441 5.643898 3.749570 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877230 10.190186 7.484671 5.566163 42 H 11.068925 12.228632 13.944418 11.701681 9.589295 43 H 9.644346 11.083471 13.086460 11.598457 9.273424 44 H 5.964881 7.004245 8.971388 8.267011 6.075208 45 H 4.825020 5.460597 7.270233 6.604239 4.538307 46 H 5.807129 6.867423 8.445336 6.357608 4.010995 47 H 5.388785 6.974136 8.871880 7.525352 5.128731 48 H 6.710643 8.108241 9.922753 8.076023 5.683271 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947208 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530336 6.492395 6.135800 4.755697 4.369866 47 H 4.901908 6.921628 6.028563 4.926375 4.844848 48 H 3.519746 5.195812 4.634682 4.446657 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925717903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000018 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3102 1637. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000129 -0.000004230 -0.000002105 2 9 -0.000001141 -0.000001840 -0.000000531 3 9 0.000002014 0.000004336 0.000001479 4 8 0.000000709 0.000001271 0.000000461 5 7 -0.000002905 0.000001154 0.000001400 6 7 -0.000002979 0.000002057 0.000001919 7 7 -0.000003945 0.000003056 0.000002720 8 7 0.000000680 -0.000001368 -0.000001033 9 7 0.000001166 0.000001502 0.000000334 10 6 -0.000003739 0.000003295 0.000002891 11 6 -0.000003519 0.000001725 0.000001977 12 6 -0.000001997 -0.000000441 0.000000417 13 6 -0.000000027 0.000000144 -0.000000130 14 6 0.000000900 -0.000001564 -0.000001001 15 6 0.000002882 -0.000001158 -0.000001478 16 6 0.000000542 -0.000002194 -0.000001317 17 6 -0.000000009 -0.000003838 -0.000001888 18 6 0.000000436 -0.000002280 -0.000001106 19 6 0.000001208 0.000000855 0.000000253 20 6 0.000000633 -0.000001452 -0.000000904 21 6 -0.000000137 -0.000002225 -0.000001101 22 6 -0.000000038 -0.000001453 -0.000000723 23 6 0.000000810 0.000000127 -0.000000275 24 6 0.000001616 0.000000907 -0.000000124 25 6 0.000001394 0.000000173 -0.000000362 26 6 0.000000268 0.000000651 0.000000176 27 6 0.000000911 0.000002293 0.000000860 28 6 0.000001146 0.000002766 0.000001140 29 6 0.000000642 0.000001867 0.000000664 30 6 -0.000000283 0.000000286 0.000000229 31 6 -0.000000268 -0.000000412 0.000000139 32 1 -0.000004048 0.000004197 0.000003330 33 1 -0.000003454 0.000001291 0.000001717 34 1 0.000000717 0.000000841 0.000000206 35 1 0.000000334 -0.000002466 -0.000001305 36 1 -0.000000266 -0.000004841 -0.000002295 37 1 -0.000000894 -0.000003423 -0.000001407 38 1 -0.000000564 -0.000002086 -0.000000842 39 1 0.000002331 0.000002104 0.000000328 40 1 0.000002038 0.000000746 -0.000000271 41 1 0.000001488 0.000003063 0.000000986 42 1 0.000000729 0.000002368 0.000000902 43 1 -0.000000744 -0.000000505 -0.000000062 44 1 -0.000002570 -0.000001258 0.000000185 45 1 -0.000002143 -0.000000828 0.000000232 46 1 0.000003384 -0.000000186 -0.000001180 47 1 0.000003467 -0.000002259 -0.000002195 48 1 0.000003098 -0.000000765 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004841 RMS 0.000001836 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 0.000000068 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= -2.18D-11 DEPred=-3.07D-12 R= 7.10D+00 Trust test= 7.10D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.07352073D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 -0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 -0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 -0.00000 0.00000 0.00001 0.00001 3.12153 D3 0.00741 -0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18403 0.00000 0.00000 0.00002 0.00002 1.18405 D6 -0.93946 0.00000 0.00000 0.00003 0.00003 -0.93944 D7 -3.03588 -0.00000 0.00000 0.00003 0.00003 -3.03586 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 0.00000 -0.00000 -0.00000 -0.00954 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -3.07451 0.00000 0.00000 0.00001 0.00001 -3.07450 D13 0.07309 -0.00000 0.00000 0.00001 0.00001 0.07310 D14 -1.58499 -0.00000 0.00000 -0.00003 -0.00003 -1.58502 D15 2.56040 -0.00000 0.00000 -0.00003 -0.00003 2.56037 D16 0.50612 -0.00000 0.00000 -0.00003 -0.00003 0.50609 D17 1.47266 -0.00000 0.00000 -0.00004 -0.00004 1.47262 D18 -0.66513 -0.00000 0.00000 -0.00004 -0.00004 -0.66518 D19 -2.71942 -0.00000 0.00000 -0.00004 -0.00004 -2.71946 D20 -0.00355 -0.00000 0.00000 -0.00001 -0.00001 -0.00356 D21 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13675 0.00000 0.00000 0.00000 0.00000 -3.13675 D24 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D25 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D26 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D27 -3.12797 0.00000 0.00000 -0.00001 -0.00001 -3.12797 D28 0.01204 -0.00000 0.00000 -0.00000 -0.00000 0.01204 D29 3.13952 -0.00000 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0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000048 0.000004 NO Predicted change in Energy=-4.460108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.935239 6.652536 2 9 0 -2.032134 10.792556 2.892812 3 9 0 2.331543 9.568302 -0.072457 4 8 0 1.107690 8.410916 4.417669 5 7 0 1.139578 11.153891 5.063904 6 7 0 2.169555 10.877975 5.888399 7 7 0 2.735983 12.511862 4.433105 8 7 0 -0.479087 7.355686 6.488463 9 7 0 3.707041 4.240087 12.055705 10 6 0 3.099803 11.716773 5.474199 11 6 0 1.497556 12.123468 4.200577 12 6 0 -0.086636 10.387410 5.130814 13 6 0 -0.046797 9.169975 4.171863 14 6 0 -1.327753 8.298848 4.358231 15 6 0 -1.293933 7.069429 3.440533 16 6 0 -1.458087 7.853066 5.791292 17 6 0 -2.195112 7.250860 8.028203 18 6 0 -0.874509 7.014123 7.766950 19 6 0 2.935983 4.712584 11.333133 20 6 0 0.108780 6.431313 8.698236 21 6 0 -0.140768 6.387425 10.075641 22 6 0 0.780821 5.822344 10.942778 23 6 0 1.975716 5.298407 10.436263 24 6 0 2.241141 5.346081 9.063876 25 6 0 1.310395 5.910226 8.204072 26 6 0 0.049445 9.668486 2.734890 27 6 0 1.164460 9.370398 1.952915 28 6 0 1.249247 9.868014 0.661423 29 6 0 0.262430 10.663456 0.101303 30 6 0 -0.854622 10.967629 0.872838 31 6 0 -0.938857 10.468351 2.161496 32 1 0 4.072567 11.761431 5.942286 33 1 0 0.829911 12.506518 3.440736 34 1 0 1.008737 8.009141 5.298385 35 1 0 -2.196728 8.914561 4.111023 36 1 0 -2.751906 7.043234 8.929662 37 1 0 -1.053404 6.814264 10.477937 38 1 0 0.587623 5.791341 12.009052 39 1 0 3.170242 4.940127 8.680008 40 1 0 1.505420 5.945578 7.138529 41 1 0 1.961442 8.760592 2.358359 42 1 0 0.373063 11.032107 -0.911292 43 1 0 -1.659555 11.585357 0.492302 44 1 0 -0.930290 11.037366 4.891330 45 1 0 -0.179741 10.045087 6.163216 46 1 0 -0.401009 6.477166 3.649907 47 1 0 -2.177286 6.448383 3.604690 48 1 0 -1.274173 7.375578 2.392168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813166 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668254 4.225623 4.795684 0.000000 5 N 5.451220 3.860565 5.506094 2.818252 0.000000 6 N 5.965584 5.160913 6.105185 3.062186 1.347877 7 N 7.638808 5.297494 5.397055 4.412406 2.188721 8 N 2.556041 5.210829 7.472682 2.814172 4.367586 9 N 9.345574 12.642452 13.318190 9.082513 10.162570 10 C 7.242086 5.818463 5.997628 4.001682 2.080302 11 C 6.591753 3.992529 5.048092 3.739274 1.346685 12 C 4.074687 2.992951 5.795909 2.416924 1.447609 13 C 4.022859 2.865363 4.881538 1.403364 2.477730 14 C 2.840872 2.976942 5.884977 2.438744 3.838876 15 C 3.721942 3.834920 5.632898 2.919277 5.023956 16 C 1.735998 4.167891 7.189359 2.963317 4.262910 17 C 1.717763 6.240386 9.564614 5.028935 5.927975 18 C 2.540230 6.274861 8.846406 4.134952 5.338603 19 C 8.191043 11.527674 12.410915 8.052575 9.166283 20 C 3.985398 7.570132 9.576347 4.820778 6.047616 21 C 4.698850 8.635710 10.918525 6.137249 7.033918 22 C 6.073531 9.870039 11.737646 7.027418 7.944512 23 C 6.757353 10.156387 11.348648 6.831154 7.990498 24 C 6.293082 9.273996 10.065183 5.680244 7.137498 25 C 4.977055 7.951046 9.106327 4.542179 6.114398 26 C 5.237155 2.370959 3.619282 2.352256 2.969701 27 C 6.417416 3.622727 2.345928 2.645532 3.586045 28 C 7.574516 4.074474 1.341556 4.031446 4.587738 29 C 7.795264 3.615827 2.347506 4.941600 5.063331 30 C 6.859020 2.344670 3.606016 4.790958 4.645058 31 C 5.539299 1.354690 4.061545 3.675828 3.635083 32 H 8.040238 6.892415 6.634614 4.726617 3.121391 33 H 6.752741 3.380708 4.819806 4.219658 2.135455 34 H 4.197026 4.772953 5.746890 0.973076 3.156193 35 H 2.829444 2.244548 6.199526 3.356616 4.129590 36 H 2.454710 7.142762 10.642160 6.093039 6.854578 37 H 4.420111 8.620837 11.417241 6.629214 7.276901 38 H 6.774696 10.722924 12.777697 8.047468 8.791853 39 H 7.120376 9.736903 9.936250 5.870948 7.470654 40 H 4.915588 7.350755 8.112023 3.693123 5.618223 41 H 6.585796 4.512556 2.588095 2.256528 3.704498 42 H 8.827930 4.507057 2.584959 5.983990 6.025391 43 H 7.278131 2.555346 4.507364 5.757015 5.377811 44 H 4.105793 2.295226 6.118569 3.357969 2.080316 45 H 3.526786 3.832181 6.739250 2.715682 2.044148 46 H 4.207885 4.675077 5.556793 2.570023 5.122943 47 H 3.481046 4.404507 6.601882 3.911974 5.939083 48 H 4.616988 3.535659 4.887085 3.293608 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447685 6.414618 0.000000 9 N 9.190271 11.290228 7.630518 0.000000 10 C 1.319282 1.359561 5.732039 9.979268 0.000000 11 C 2.202629 1.318567 5.645644 11.346037 2.086793 12 C 2.430018 3.601010 3.344934 10.006782 3.469656 13 C 3.282678 4.356640 2.974081 10.027465 4.252452 14 C 4.607002 5.853976 2.479452 10.053547 5.703582 15 C 5.700247 6.844376 3.167932 10.355487 6.711074 16 C 4.724329 6.413990 1.300721 8.886790 5.983572 17 C 6.065067 8.057206 2.307928 7.753769 7.382645 18 C 5.265419 7.373961 1.381142 6.861435 6.570143 19 C 8.261028 10.415331 6.489955 1.157538 9.133050 20 C 5.649317 7.878236 2.466404 5.387166 6.875807 21 C 6.560155 8.810371 3.730930 4.830874 7.750905 22 C 7.282495 9.536674 4.876415 3.507835 8.368234 23 C 7.200849 9.415405 5.083658 2.596174 8.190304 24 C 6.378921 8.546188 4.250989 3.510431 7.362663 25 C 5.547885 7.735250 2.869654 4.834082 6.661095 26 C 3.987775 4.264529 4.440462 11.389606 4.583010 27 C 4.332556 4.299979 5.227955 11.612544 4.653007 28 C 5.402616 4.840030 6.576726 12.943878 5.477707 29 C 6.097017 5.319734 7.230975 14.001169 6.166698 30 C 5.857434 5.287022 6.687481 13.824801 6.113200 31 C 4.870300 4.779183 5.350021 12.580581 5.370599 32 H 2.098775 2.151100 6.358180 9.699388 1.080449 33 H 3.230766 2.148938 6.126434 12.281264 3.148186 34 H 3.150528 4.899651 2.014177 8.194387 4.260282 35 H 5.106709 6.113586 3.321536 10.946377 6.145232 36 H 6.940843 8.957781 3.350043 7.703750 8.247708 37 H 6.925682 9.130283 4.066802 5.637160 8.143778 38 H 8.114108 10.352575 5.836261 3.484155 9.172028 39 H 6.637205 8.692292 4.894425 3.489060 7.497007 40 H 5.131514 7.207613 2.519773 5.651058 6.214398 41 H 4.121626 4.356203 4.998770 10.840692 4.443346 42 H 7.034694 6.027905 8.306540 15.012992 6.976988 43 H 6.654347 5.975708 7.432198 14.712771 6.891158 44 H 3.260152 3.978148 4.038464 10.910368 4.128315 45 H 2.507672 4.192816 2.725485 9.139285 3.744955 46 H 5.566485 6.846288 2.972423 9.619670 6.560275 47 H 6.612990 7.848073 3.467453 10.531930 7.687566 48 H 6.029069 6.828483 4.172792 11.314935 6.890323 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333013 1.550266 0.000000 14 C 4.757620 2.549382 1.560270 0.000000 15 C 5.823520 3.914539 2.549997 1.534530 0.000000 16 C 5.431624 2.956350 2.519631 1.506444 2.483365 17 C 7.213102 4.762193 4.813483 3.913987 4.678863 18 C 6.667167 4.353047 4.272875 3.670874 4.347052 19 C 10.385741 8.933568 8.947016 8.926925 9.259592 20 C 7.386357 5.330609 5.292686 4.938315 5.478890 21 C 8.372734 6.360356 6.527328 6.144205 6.769017 22 C 9.256087 7.441185 7.598478 7.344074 7.883115 23 C 9.257099 7.635381 7.636904 7.540427 7.922586 24 C 8.374818 6.804596 6.617297 6.602949 6.862119 25 C 7.393739 5.607298 5.359724 5.239832 5.551359 26 C 3.205028 2.505160 1.524030 2.531367 3.009600 27 C 3.569641 3.563510 2.535950 3.625588 3.681190 28 C 4.204087 4.693593 3.806596 4.771750 4.692898 29 C 4.523408 5.049161 4.346902 5.122644 5.146819 30 C 4.235866 4.365412 3.842877 4.415224 4.688498 31 C 3.582370 3.090256 2.554041 3.111853 3.648929 32 H 3.129744 4.454817 5.178726 6.607735 7.554666 33 H 1.081590 2.861301 3.526426 4.816824 5.837178 34 H 4.286236 2.623755 1.931512 2.535154 3.104346 35 H 4.894164 2.767986 2.165905 1.093312 2.160812 36 H 8.138241 5.720002 5.871737 4.950027 5.679517 37 H 8.608153 6.503363 6.806556 6.303179 7.046135 38 H 10.094359 8.299917 8.557990 8.275948 8.865285 39 H 8.629228 7.271652 6.968811 7.084541 7.205199 40 H 6.840903 5.127907 4.648356 4.614630 4.772274 41 H 3.862369 3.811518 2.736679 3.877047 3.824735 42 H 5.346659 6.093767 5.429758 6.175058 6.117194 43 H 4.899819 5.042315 4.687668 5.084942 5.405492 44 H 2.747944 1.091580 2.187543 2.818093 4.240468 45 H 3.314355 1.091654 2.179216 2.761386 4.184371 46 H 5.982350 4.193081 2.765705 2.163124 1.091754 47 H 6.787205 4.713365 3.502533 2.171118 1.092227 48 H 5.787512 4.240467 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610109 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715833 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538869 4.937726 3.764526 2.456349 2.420410 25 C 4.154591 3.757234 2.486658 3.723963 1.399860 26 C 3.861347 6.237156 5.763763 10.335514 6.785595 27 C 4.890111 7.258670 6.596396 10.621771 7.433171 28 C 6.140459 8.542983 7.946292 11.971171 8.814870 29 C 6.575290 8.973353 8.565769 12.989024 9.583417 30 C 5.852851 8.173771 7.947288 12.763700 9.096326 31 C 4.503858 6.807987 6.584599 11.500529 7.753979 32 H 6.773939 7.998757 7.095062 8.946469 7.191456 33 H 5.693388 7.603786 7.196359 11.290300 8.066564 34 H 2.520424 4.276861 3.260443 7.141410 3.854666 35 H 2.120299 4.255843 4.327324 9.806131 5.703017 36 H 3.489866 1.079702 2.208476 6.600051 2.934540 37 H 4.817418 2.737756 2.724224 4.589512 2.159782 38 H 6.862665 5.071584 4.650640 2.671213 3.405930 39 H 6.184765 5.878040 4.636285 2.673148 3.405366 40 H 3.773053 4.023583 2.683424 4.600162 2.149239 41 H 4.929687 7.190505 6.351821 9.893566 7.003708 42 H 7.640945 10.040315 9.644299 14.015379 10.657399 43 H 6.484588 8.710023 8.627455 13.633693 9.850306 44 H 3.350861 5.077143 4.945583 9.820782 6.065305 45 H 2.564653 3.917601 3.498772 8.054276 4.423678 46 H 2.756093 4.794465 4.178824 8.560446 5.074210 47 H 2.696593 4.495749 4.397920 9.428009 5.583063 48 H 3.437422 5.712143 5.401728 10.235126 6.524621 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790820 2.408246 1.387015 0.000000 26 C 8.042896 9.093797 9.061968 7.971373 6.754737 27 C 8.751025 9.672306 9.444917 8.241368 7.146402 28 C 10.132825 11.058622 10.814646 9.593381 8.518180 29 C 10.859762 11.884556 11.769898 10.607426 9.452317 30 C 10.304341 11.425950 11.472140 10.405703 9.165785 31 C 8.940056 10.082340 10.183066 9.164764 7.896098 32 H 7.982278 8.432869 8.146368 7.365811 6.854333 33 H 9.077857 10.047947 10.109755 9.213205 8.150540 34 H 5.174312 6.057491 5.889051 4.773849 3.597146 35 H 6.796327 8.068487 8.396101 7.547151 6.170818 36 H 2.925986 4.245393 5.259722 5.275306 4.279308 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873660 3.407017 2.153993 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146543 1.083821 41 H 8.343120 9.149831 8.788598 7.530012 6.536116 42 H 11.939422 12.954801 12.814477 11.632909 10.497720 43 H 11.007525 12.181141 12.313541 11.296720 10.024925 44 H 7.008736 8.169724 8.492751 7.736850 6.502499 45 H 5.356032 6.449686 6.740615 6.029524 4.845892 46 H 6.431629 7.416973 7.286490 6.129550 4.898035 47 H 6.784124 7.936615 8.077145 7.109169 5.797228 48 H 7.829229 8.930200 8.920980 7.809481 6.527288 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391256 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554577 5.485363 6.280420 7.059729 7.113833 33 H 3.026842 3.487231 3.855142 3.856257 3.435102 34 H 3.200808 3.615168 5.001467 5.883198 5.640056 35 H 2.739971 4.020299 4.968255 5.018361 4.062287 36 H 7.287985 8.332384 9.610015 10.006605 9.160403 37 H 8.325721 9.172172 10.535252 11.145502 10.466512 38 H 10.066378 10.689634 12.075831 12.870032 12.364841 39 H 8.212258 8.300858 9.605832 10.714758 10.652803 40 H 5.947431 6.223844 7.576544 8.563056 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735681 3.975052 4.899987 4.950428 4.019809 45 H 3.456556 4.470875 5.687099 6.109393 5.412453 46 H 3.350326 3.701522 4.811676 5.527907 5.299258 47 H 4.010480 4.736433 5.665495 5.999398 5.443899 48 H 2.669616 3.181066 3.946564 4.291777 3.922654 31 32 33 34 35 31 C 0.000000 32 H 6.409430 0.000000 33 H 2.986489 4.162658 0.000000 34 H 4.436317 4.886855 4.869214 0.000000 35 H 2.792340 7.124763 4.744679 3.536187 0.000000 36 H 7.799144 8.818120 8.532596 5.316163 5.198978 37 H 9.084529 8.445246 9.245043 5.701571 6.801178 38 H 11.008130 9.197416 10.888909 7.080185 8.937895 39 H 9.483510 7.405370 9.496178 5.052358 8.091731 40 H 7.155475 6.468801 7.561476 2.809112 5.629081 41 H 3.371488 5.128978 4.060032 3.180578 4.515076 42 H 3.388359 7.822389 4.617655 6.935596 6.025900 43 H 2.133850 7.911419 3.967271 6.558013 4.529553 44 H 2.788520 5.163077 2.713105 3.618794 2.592111 45 H 4.095018 4.590945 3.806566 2.511073 3.091572 46 H 4.293507 7.293239 6.157272 2.655524 3.062373 47 H 4.447096 8.529567 6.765435 3.931324 2.517695 48 H 3.119438 7.773460 5.643864 3.749557 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309652 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289453 4.958237 4.298490 0.000000 40 H 4.747403 4.295793 4.958643 2.481677 0.000000 41 H 8.267224 8.877219 10.190176 7.484677 5.566173 42 H 11.068917 12.228636 13.944423 11.701686 9.589297 43 H 9.644333 11.083485 13.086480 11.598472 9.273430 44 H 5.964856 7.004279 8.971444 8.267090 6.075269 45 H 4.824974 5.460615 7.270281 6.604335 4.538389 46 H 5.807148 6.867405 8.445298 6.357534 4.010928 47 H 5.388819 6.974131 8.871851 7.525274 5.128660 48 H 6.710662 8.108235 9.922729 8.075963 5.683219 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947199 4.492612 0.000000 45 H 4.550992 7.164389 6.059831 1.779224 0.000000 46 H 3.530340 6.492396 6.135798 4.755701 4.369867 47 H 4.901910 6.921625 6.028557 4.926379 4.844845 48 H 3.519746 5.195809 4.634679 4.446657 4.748143 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922136090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000067 0.000022 -0.000018 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2202 1156. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000203 -0.000004321 -0.000002139 2 9 -0.000001263 -0.000001758 -0.000000636 3 9 0.000001928 0.000004317 0.000001564 4 8 0.000000700 0.000001379 0.000000267 5 7 -0.000002549 0.000000784 0.000001369 6 7 -0.000003208 0.000002057 0.000002127 7 7 -0.000004268 0.000003616 0.000003138 8 7 0.000000956 -0.000001218 -0.000000758 9 7 0.000001313 0.000001530 0.000000503 10 6 -0.000003578 0.000002846 0.000002257 11 6 -0.000003387 0.000001872 0.000001864 12 6 -0.000002026 -0.000000181 0.000000520 13 6 0.000000023 -0.000000261 0.000000229 14 6 0.000000786 -0.000001390 -0.000001045 15 6 0.000002727 -0.000001205 -0.000001479 16 6 0.000000639 -0.000002163 -0.000001268 17 6 -0.000000017 -0.000003885 -0.000001989 18 6 0.000000411 -0.000002229 -0.000001342 19 6 0.000000850 0.000000920 -0.000000137 20 6 0.000000481 -0.000001421 -0.000000865 21 6 -0.000000242 -0.000002189 -0.000000897 22 6 -0.000000058 -0.000001457 -0.000000627 23 6 0.000001009 0.000000088 -0.000000136 24 6 0.000001700 0.000000881 -0.000000131 25 6 0.000001643 0.000000042 -0.000000492 26 6 0.000000291 0.000000707 0.000000304 27 6 0.000001042 0.000002216 0.000000804 28 6 0.000001315 0.000002838 0.000000870 29 6 0.000000438 0.000001856 0.000000814 30 6 -0.000000190 0.000000310 0.000000198 31 6 -0.000000357 -0.000000174 -0.000000215 32 1 -0.000004053 0.000004141 0.000003317 33 1 -0.000003465 0.000001289 0.000001757 34 1 0.000000683 0.000000827 0.000000142 35 1 0.000000342 -0.000002524 -0.000001261 36 1 -0.000000241 -0.000004853 -0.000002309 37 1 -0.000000854 -0.000003446 -0.000001435 38 1 -0.000000595 -0.000002077 -0.000000835 39 1 0.000002340 0.000002142 0.000000311 40 1 0.000002039 0.000000759 -0.000000242 41 1 0.000001534 0.000002943 0.000001066 42 1 0.000000751 0.000002354 0.000000946 43 1 -0.000000682 -0.000000524 0.000000002 44 1 -0.000002578 -0.000001345 0.000000276 45 1 -0.000002250 -0.000000876 0.000000275 46 1 0.000003508 -0.000000238 -0.000001128 47 1 0.000003544 -0.000002208 -0.000002203 48 1 0.000003071 -0.000000772 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004853 RMS 0.000001841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000555 RMS 0.000000102 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= 6.28D-11 DEPred=-4.46D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.67939516D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47126 0.52874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61644 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.158513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963159 7.935196 6.652519 2 9 0 -2.032126 10.792571 2.892825 3 9 0 2.331536 9.568303 -0.072461 4 8 0 1.107685 8.410896 4.417657 5 7 0 1.139592 11.153871 5.063906 6 7 0 2.169583 10.877935 5.888375 7 7 0 2.735985 12.511857 4.433110 8 7 0 -0.479089 7.355688 6.488462 9 7 0 3.707050 4.240140 12.055724 10 6 0 3.099825 11.716741 5.474177 11 6 0 1.497555 12.123470 4.200596 12 6 0 -0.086624 10.387394 5.130822 13 6 0 -0.046797 9.169965 4.171862 14 6 0 -1.327759 8.298847 4.358227 15 6 0 -1.293950 7.069433 3.440522 16 6 0 -1.458093 7.853056 5.791287 17 6 0 -2.195125 7.250822 8.028188 18 6 0 -0.874515 7.014111 7.766944 19 6 0 2.935989 4.712625 11.333147 20 6 0 0.108776 6.431314 8.698234 21 6 0 -0.140776 6.387426 10.075639 22 6 0 0.780815 5.822357 10.942781 23 6 0 1.975719 5.298434 10.436272 24 6 0 2.241150 5.346109 9.063886 25 6 0 1.310400 5.910241 8.204077 26 6 0 0.049445 9.668486 2.734892 27 6 0 1.164455 9.370396 1.952912 28 6 0 1.249244 9.868019 0.661423 29 6 0 0.262431 10.663472 0.101311 30 6 0 -0.854617 10.967649 0.872850 31 6 0 -0.938852 10.468363 2.161505 32 1 0 4.072598 11.761387 5.942247 33 1 0 0.829896 12.506538 3.440776 34 1 0 1.008736 8.009124 5.298375 35 1 0 -2.196730 8.914567 4.111026 36 1 0 -2.751921 7.043180 8.929641 37 1 0 -1.053419 6.814255 10.477929 38 1 0 0.587614 5.791355 12.009054 39 1 0 3.170257 4.940166 8.680023 40 1 0 1.505430 5.945593 7.138534 41 1 0 1.961434 8.760581 2.358351 42 1 0 0.373065 11.032128 -0.911282 43 1 0 -1.659546 11.585385 0.492320 44 1 0 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6.240393 9.564616 5.028942 5.927993 18 C 2.540231 6.274859 8.846407 4.134955 5.338601 19 C 8.191043 11.527660 12.410917 8.052571 9.166247 20 C 3.985398 7.570126 9.576348 4.820778 6.047601 21 C 4.698849 8.635701 10.918527 6.137251 7.033905 22 C 6.073531 9.870028 11.737648 7.027419 7.944491 23 C 6.757352 10.156375 11.348650 6.831151 7.990468 24 C 6.293083 9.273987 10.065184 5.680239 7.137463 25 C 4.977056 7.951040 9.106328 4.542174 6.114369 26 C 5.237163 2.370959 3.619282 2.352255 2.969696 27 C 6.417422 3.622727 2.345928 2.645530 3.586040 28 C 7.574521 4.074474 1.341556 4.031444 4.587732 29 C 7.795270 3.615827 2.347506 4.941598 5.063324 30 C 6.859030 2.344670 3.606016 4.790957 4.645051 31 C 5.539310 1.354691 4.061545 3.675827 3.635077 32 H 8.040280 6.892404 6.634578 4.726614 3.121391 33 H 6.752756 3.380695 4.819852 4.219685 2.135455 34 H 4.197037 4.772954 5.746888 0.973076 3.156190 35 H 2.829446 2.244551 6.199526 3.356615 4.129590 36 H 2.454710 7.142772 10.642163 6.093046 6.854603 37 H 4.420111 8.620828 11.417242 6.629218 7.276896 38 H 6.774696 10.722911 12.777699 8.047470 8.791834 39 H 7.120377 9.736894 9.936251 5.870940 7.470612 40 H 4.915589 7.350751 8.112023 3.693114 5.618192 41 H 6.585799 4.512556 2.588095 2.256525 3.704496 42 H 8.827936 4.507056 2.584959 5.983988 6.025384 43 H 7.278141 2.555346 4.507364 5.757014 5.377804 44 H 4.105815 2.295231 6.118573 3.357970 2.080316 45 H 3.526821 3.832188 6.739248 2.715681 2.044149 46 H 4.207869 4.675080 5.556792 2.570020 5.122943 47 H 3.481018 4.404511 6.601883 3.911972 5.939083 48 H 4.616973 3.535662 4.887087 3.293606 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447673 6.414612 0.000000 9 N 9.190229 11.290195 7.630519 0.000000 10 C 1.319282 1.359562 5.732031 9.979231 0.000000 11 C 2.202630 1.318566 5.645635 11.346003 2.086793 12 C 2.430018 3.601009 3.344914 10.006746 3.469656 13 C 3.282670 4.356646 2.974074 10.027454 4.252449 14 C 4.607000 5.853979 2.479453 10.053549 5.703582 15 C 5.700240 6.844384 3.167945 10.355511 6.711072 16 C 4.724336 6.413997 1.300721 8.886790 5.983580 17 C 6.065099 8.057228 2.307928 7.753768 7.382676 18 C 5.265425 7.373966 1.381142 6.861435 6.570152 19 C 8.260990 10.415302 6.489955 1.157538 9.133018 20 C 5.649307 7.878230 2.466404 5.387166 6.875803 21 C 6.560154 8.810366 3.730929 4.830874 7.750907 22 C 7.282483 9.536661 4.876415 3.507835 8.368225 23 C 7.200818 9.415382 5.083658 2.596174 8.190279 24 C 6.378879 8.546163 4.250991 3.510431 7.362628 25 C 5.547852 7.735232 2.869656 4.834082 6.661069 26 C 3.987758 4.264529 4.440458 11.389598 4.582996 27 C 4.332532 4.299985 5.227953 11.612541 4.652988 28 C 5.402590 4.840031 6.576725 12.943876 5.477684 29 C 6.096994 5.319726 7.230973 14.001164 6.166674 30 C 5.857417 5.287008 6.687479 13.824791 6.113179 31 C 4.870286 4.779173 5.350017 12.580570 5.370583 32 H 2.098774 2.151100 6.358175 9.699350 1.080449 33 H 3.230766 2.148938 6.126425 12.281233 3.148186 34 H 3.150515 4.899661 2.014177 8.194382 4.260280 35 H 5.106709 6.113585 3.321535 10.946374 6.145231 36 H 6.940883 8.957809 3.350043 7.703748 8.247748 37 H 6.925695 9.130284 4.066799 5.637160 8.143792 38 H 8.114101 10.352563 5.836260 3.484154 9.172024 39 H 6.637149 8.692259 4.894427 3.489060 7.496959 40 H 5.131471 7.207593 2.519778 5.651058 6.214365 41 H 4.121600 4.356217 4.998769 10.840692 4.443331 42 H 7.034671 6.027895 8.306539 15.012988 6.976962 43 H 6.654332 5.975690 7.432195 14.712759 6.891137 44 H 3.260155 3.978143 4.038441 10.910326 4.128315 45 H 2.507679 4.192817 2.725461 9.139240 3.744960 46 H 5.566476 6.846299 2.972439 9.619701 6.560272 47 H 6.612986 7.848080 3.467468 10.531960 7.687565 48 H 6.029060 6.828489 4.172803 11.314959 6.890318 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333022 1.550266 0.000000 14 C 4.757624 2.549381 1.560270 0.000000 15 C 5.823530 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956350 2.519632 1.506445 2.483365 17 C 7.213116 4.762204 4.813489 3.913986 4.678856 18 C 6.667166 4.353039 4.272873 3.670875 4.347058 19 C 10.385711 8.933533 8.947005 8.926927 9.259614 20 C 7.386345 5.330589 5.292680 4.938317 5.478903 21 C 8.372721 6.360337 6.527323 6.144205 6.769027 22 C 9.256067 7.441161 7.598471 7.344074 7.883130 23 C 9.257073 7.635350 7.636895 7.540429 7.922606 24 C 8.374792 6.804563 6.617287 6.602953 6.862143 25 C 7.393720 5.607270 5.359715 5.239836 5.551380 26 C 3.205036 2.505160 1.524030 2.531367 3.009601 27 C 3.569657 3.563509 2.535950 3.625588 3.681191 28 C 4.204100 4.693593 3.806596 4.771751 4.692900 29 C 4.523413 5.049162 4.346903 5.122645 5.146821 30 C 4.235862 4.365413 3.842878 4.415226 4.688500 31 C 3.582367 3.090258 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178720 6.607734 7.554661 33 H 1.081590 2.861299 3.526442 4.816830 5.837193 34 H 4.286246 2.623749 1.931511 2.535158 3.104352 35 H 4.894162 2.767987 2.165905 1.093312 2.160812 36 H 8.138259 5.720018 5.871745 4.950027 5.679507 37 H 8.608144 6.503350 6.806552 6.303176 7.046139 38 H 10.094339 8.299894 8.557983 8.275948 8.865298 39 H 8.629198 7.271616 6.968799 7.084547 7.205227 40 H 6.840884 5.127878 4.648347 4.614636 4.772299 41 H 3.862392 3.811516 2.736678 3.877046 3.824735 42 H 5.346662 6.093769 5.429759 6.175059 6.117196 43 H 4.899809 5.042318 4.687669 5.084944 5.405495 44 H 2.747936 1.091580 2.187542 2.818090 4.240466 45 H 3.314353 1.091654 2.179216 2.761388 4.184373 46 H 5.982363 4.193079 2.765704 2.163124 1.091755 47 H 6.787211 4.713365 3.502532 2.171118 1.092226 48 H 5.787522 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237161 5.763763 10.335506 6.785592 27 C 4.890112 7.258674 6.596396 10.621768 7.433171 28 C 6.140460 8.542986 7.946293 11.971169 8.814870 29 C 6.575292 8.973357 8.565769 12.989019 9.583416 30 C 5.852853 8.173776 7.947288 12.763691 9.096323 31 C 4.503860 6.807992 6.584599 11.500519 7.753974 32 H 6.773949 7.998793 7.095075 8.946436 7.191455 33 H 5.693389 7.603791 7.196353 11.290271 8.066550 34 H 2.520429 4.276871 3.260447 7.141406 3.854666 35 H 2.120299 4.255844 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817415 2.737757 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671213 3.405930 39 H 6.184768 5.878039 4.636286 2.673148 3.405366 40 H 3.773057 4.023582 2.683425 4.600162 2.149240 41 H 4.929686 7.190507 6.351822 9.893567 7.003709 42 H 7.640946 10.040318 9.644300 14.015375 10.657398 43 H 6.484590 8.710028 8.627454 13.633682 9.850301 44 H 3.350856 5.077148 4.945568 9.820742 6.065280 45 H 2.564656 3.917618 3.498762 8.054234 4.423653 46 H 2.756093 4.794458 4.178833 8.560475 5.074228 47 H 2.696592 4.495737 4.397926 9.428038 5.583079 48 H 3.437422 5.712137 5.401733 10.235149 6.524634 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093792 9.061962 7.971367 6.754732 27 C 8.751025 9.672305 9.444915 8.241366 7.146400 28 C 10.132825 11.058622 10.814645 9.593380 8.518179 29 C 10.859759 11.884552 11.769894 10.607423 9.452315 30 C 10.304336 11.425942 11.472133 10.405698 9.165782 31 C 8.940050 10.082332 10.183057 9.164757 7.896094 32 H 7.982288 8.432867 8.146344 7.365774 6.854307 33 H 9.077838 10.047923 10.109729 9.213183 8.150525 34 H 5.174315 6.057492 5.889047 4.773842 3.597140 35 H 6.796322 8.068482 8.396099 7.547151 6.170819 36 H 2.925987 4.245393 5.259720 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149833 8.788599 7.530011 6.536115 42 H 11.939419 12.954797 12.814473 11.632908 10.497719 43 H 11.007517 12.181132 12.313532 11.296714 10.024921 44 H 7.008710 8.169692 8.492714 7.736814 6.502469 45 H 5.356009 6.449656 6.740576 6.029482 4.845855 46 H 6.431644 7.416994 7.286517 6.129580 4.898063 47 H 6.784136 7.936633 8.077171 7.109200 5.797255 48 H 7.829238 8.930214 8.921000 7.809505 6.527308 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554559 5.485337 6.280388 7.059697 7.113807 33 H 3.026865 3.487270 3.855183 3.856285 3.435114 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062289 36 H 7.287991 8.332388 9.610019 10.006610 9.160410 37 H 8.325718 9.172172 10.535251 11.145498 10.466506 38 H 10.066373 10.689634 12.075830 12.870027 12.364832 39 H 8.212251 8.300855 9.605830 10.714755 10.652798 40 H 5.947427 6.223842 7.576544 8.563056 8.369567 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975055 4.899992 4.950434 4.019815 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350326 3.701521 4.811676 5.527907 5.299259 47 H 4.010482 4.736435 5.665497 5.999400 5.443903 48 H 2.669619 3.181069 3.946567 4.291780 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409412 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436317 4.886850 4.869229 0.000000 35 H 2.792342 7.124762 4.744676 3.536190 0.000000 36 H 7.799152 8.818167 8.532604 5.316172 5.198979 37 H 9.084522 8.445270 9.245025 5.701577 6.801171 38 H 11.008121 9.197421 10.888883 7.080187 8.937889 39 H 9.483503 7.405316 9.496156 5.052348 8.091733 40 H 7.155472 6.468764 7.561465 2.809101 5.629085 41 H 3.371487 5.128953 4.060076 3.180576 4.515076 42 H 3.388359 7.822354 4.617682 6.935595 6.025902 43 H 2.133850 7.911394 3.967270 6.558013 4.529555 44 H 2.788525 5.163078 2.713092 3.618788 2.592110 45 H 4.095022 4.590951 3.806560 2.511065 3.091577 46 H 4.293508 7.293233 6.157293 2.655530 3.062373 47 H 4.447099 8.529564 6.765447 3.931330 2.517695 48 H 3.119441 7.773450 5.643884 3.749563 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267227 8.877222 10.190179 7.484675 5.566169 42 H 11.068921 12.228632 13.944419 11.701685 9.589297 43 H 9.644340 11.083477 13.086469 11.598466 9.273429 44 H 5.964866 7.004257 8.971412 8.267052 6.075240 45 H 4.824996 5.460601 7.270254 6.604289 4.538351 46 H 5.807139 6.867414 8.445317 6.357569 4.010959 47 H 5.388802 6.974135 8.871866 7.525310 5.128693 48 H 6.710653 8.108238 9.922741 8.075992 5.683244 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947205 4.492618 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530338 6.492396 6.135799 4.755698 4.369866 47 H 4.901910 6.921628 6.028562 4.926377 4.844847 48 H 3.519748 5.195812 4.634682 4.446657 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923478552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000036 -0.000010 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1978 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000062 -0.000004262 -0.000002100 2 9 -0.000001187 -0.000001814 -0.000000517 3 9 0.000001966 0.000004325 0.000001523 4 8 0.000000716 0.000001276 0.000000408 5 7 -0.000002845 0.000001001 0.000001433 6 7 -0.000002981 0.000002019 0.000001968 7 7 -0.000003982 0.000003190 0.000002849 8 7 0.000000777 -0.000001345 -0.000000864 9 7 0.000001224 0.000001496 0.000000400 10 6 -0.000003740 0.000003185 0.000002676 11 6 -0.000003442 0.000001867 0.000001940 12 6 -0.000002085 -0.000000367 0.000000456 13 6 0.000000058 0.000000047 0.000000031 14 6 0.000000868 -0.000001534 -0.000001057 15 6 0.000002882 -0.000001191 -0.000001502 16 6 0.000000641 -0.000002180 -0.000001251 17 6 0.000000053 -0.000003871 -0.000001920 18 6 0.000000424 -0.000002243 -0.000001243 19 6 0.000001017 0.000000939 0.000000058 20 6 0.000000588 -0.000001448 -0.000000917 21 6 -0.000000165 -0.000002218 -0.000001055 22 6 0.000000012 -0.000001482 -0.000000692 23 6 0.000000892 0.000000104 -0.000000203 24 6 0.000001640 0.000000902 -0.000000085 25 6 0.000001441 0.000000144 -0.000000384 26 6 0.000000245 0.000000646 0.000000259 27 6 0.000001004 0.000002265 0.000000769 28 6 0.000001157 0.000002827 0.000001023 29 6 0.000000584 0.000001838 0.000000768 30 6 -0.000000192 0.000000292 0.000000156 31 6 -0.000000333 -0.000000307 -0.000000009 32 1 -0.000004070 0.000004169 0.000003313 33 1 -0.000003486 0.000001295 0.000001722 34 1 0.000000702 0.000000843 0.000000189 35 1 0.000000302 -0.000002451 -0.000001303 36 1 -0.000000265 -0.000004845 -0.000002313 37 1 -0.000000885 -0.000003433 -0.000001416 38 1 -0.000000578 -0.000002079 -0.000000860 39 1 0.000002323 0.000002123 0.000000323 40 1 0.000002038 0.000000747 -0.000000249 41 1 0.000001505 0.000003015 0.000001016 42 1 0.000000732 0.000002359 0.000000936 43 1 -0.000000721 -0.000000512 -0.000000033 44 1 -0.000002559 -0.000001286 0.000000215 45 1 -0.000002168 -0.000000851 0.000000219 46 1 0.000003407 -0.000000193 -0.000001161 47 1 0.000003460 -0.000002252 -0.000002188 48 1 0.000003086 -0.000000752 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004845 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000016 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= -6.28D-11 DEPred=-4.16D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.85566176D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 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0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.964394D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963156 7.935204 6.652522 2 9 0 -2.032128 10.792568 2.892823 3 9 0 2.331537 9.568306 -0.072460 4 8 0 1.107686 8.410899 4.417658 5 7 0 1.139589 11.153875 5.063905 6 7 0 2.169578 10.877942 5.888379 7 7 0 2.735984 12.511858 4.433109 8 7 0 -0.479088 7.355687 6.488462 9 7 0 3.707047 4.240129 12.055721 10 6 0 3.099821 11.716747 5.474179 11 6 0 1.497554 12.123470 4.200593 12 6 0 -0.086626 10.387396 5.130821 13 6 0 -0.046797 9.169967 4.171862 14 6 0 -1.327757 8.298846 4.358227 15 6 0 -1.293946 7.069431 3.440524 16 6 0 -1.458091 7.853057 5.791287 17 6 0 -2.195122 7.250829 8.028190 18 6 0 -0.874514 7.014113 7.766945 19 6 0 2.935987 4.712617 11.333145 20 6 0 0.108777 6.431314 8.698234 21 6 0 -0.140774 6.387429 10.075640 22 6 0 0.780817 5.822358 10.942781 23 6 0 1.975718 5.298429 10.436271 24 6 0 2.241147 5.346101 9.063885 25 6 0 1.310398 5.910235 8.204076 26 6 0 0.049445 9.668487 2.734891 27 6 0 1.164456 9.370397 1.952912 28 6 0 1.249244 9.868020 0.661423 29 6 0 0.262430 10.663471 0.101310 30 6 0 -0.854619 10.967646 0.872848 31 6 0 -0.938854 10.468361 2.161504 32 1 0 4.072592 11.761395 5.942252 33 1 0 0.829896 12.506535 3.440770 34 1 0 1.008737 8.009127 5.298376 35 1 0 -2.196730 8.914565 4.111025 36 1 0 -2.751918 7.043191 8.929645 37 1 0 -1.053414 6.814262 10.477931 38 1 0 0.587617 5.791358 12.009054 39 1 0 3.170252 4.940153 8.680021 40 1 0 1.505427 5.945586 7.138533 41 1 0 1.961436 8.760584 2.358352 42 1 0 0.373064 11.032127 -0.911283 43 1 0 -1.659549 11.585380 0.492318 44 1 0 -0.930280 11.037355 4.891346 45 1 0 -0.179726 10.045066 6.163221 46 1 0 -0.401023 6.477163 3.649892 47 1 0 -2.177301 6.448388 3.604680 48 1 0 -1.274187 7.375585 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813177 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668260 4.225624 4.795681 0.000000 5 N 5.451244 3.860561 5.506089 2.818256 0.000000 6 N 5.965616 5.160908 6.105160 3.062178 1.347877 7 N 7.638831 5.297483 5.397058 4.412420 2.188721 8 N 2.556041 5.210825 7.472683 2.814170 4.367574 9 N 9.345574 12.642440 13.318193 9.082511 10.162539 10 C 7.242116 5.818453 5.997605 4.001683 2.080302 11 C 6.591771 3.992520 5.048106 3.739290 1.346685 12 C 4.074707 2.992954 5.795909 2.416924 1.447609 13 C 4.022867 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438744 3.838875 15 C 3.721929 3.834923 5.632899 2.919275 5.023956 16 C 1.735999 4.167893 7.189359 2.963319 4.262912 17 C 1.717763 6.240391 9.564616 5.028941 5.927988 18 C 2.540231 6.274859 8.846408 4.134955 5.338601 19 C 8.191043 11.527662 12.410918 8.052573 9.166254 20 C 3.985398 7.570126 9.576349 4.820779 6.047603 21 C 4.698849 8.635701 10.918527 6.137250 7.033905 22 C 6.073531 9.870029 11.737648 7.027419 7.944493 23 C 6.757352 10.156377 11.348651 6.831153 7.990473 24 C 6.293083 9.273990 10.065187 5.680242 7.137472 25 C 4.977056 7.951042 9.106330 4.542177 6.114377 26 C 5.237161 2.370959 3.619282 2.352255 2.969697 27 C 6.417420 3.622727 2.345928 2.645530 3.586040 28 C 7.574520 4.074474 1.341556 4.031444 4.587733 29 C 7.795269 3.615827 2.347506 4.941598 5.063325 30 C 6.859027 2.344670 3.606016 4.790957 4.645052 31 C 5.539307 1.354691 4.061545 3.675827 3.635078 32 H 8.040272 6.892405 6.634581 4.726613 3.121391 33 H 6.752752 3.380696 4.819844 4.219681 2.135455 34 H 4.197035 4.772954 5.746888 0.973076 3.156191 35 H 2.829445 2.244551 6.199526 3.356615 4.129590 36 H 2.454710 7.142769 10.642162 6.093045 6.854596 37 H 4.420111 8.620827 11.417241 6.629216 7.276893 38 H 6.774696 10.722912 12.777699 8.047470 8.791835 39 H 7.120377 9.736897 9.936255 5.870944 7.470623 40 H 4.915589 7.350754 8.112027 3.693119 5.618202 41 H 6.585798 4.512556 2.588095 2.256526 3.704496 42 H 8.827935 4.507056 2.584959 5.983988 6.025385 43 H 7.278138 2.555346 4.507364 5.757015 5.377805 44 H 4.105809 2.295230 6.118573 3.357970 2.080316 45 H 3.526814 3.832187 6.739248 2.715681 2.044149 46 H 4.207872 4.675080 5.556793 2.570020 5.122943 47 H 3.481024 4.404511 6.601883 3.911972 5.939083 48 H 4.616976 3.535663 4.887087 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447675 6.414613 0.000000 9 N 9.190238 11.290203 7.630518 0.000000 10 C 1.319282 1.359561 5.732033 9.979240 0.000000 11 C 2.202630 1.318567 5.645636 11.346011 2.086793 12 C 2.430018 3.601009 3.344918 10.006752 3.469656 13 C 3.282671 4.356645 2.974075 10.027457 4.252449 14 C 4.607000 5.853979 2.479453 10.053549 5.703581 15 C 5.700241 6.844382 3.167943 10.355506 6.711071 16 C 4.724335 6.413995 1.300721 8.886790 5.983579 17 C 6.065092 8.057222 2.307928 7.753768 7.382669 18 C 5.265423 7.373965 1.381142 6.861435 6.570150 19 C 8.260998 10.415309 6.489955 1.157538 9.133025 20 C 5.649309 7.878231 2.466404 5.387166 6.875804 21 C 6.560152 8.810365 3.730929 4.830874 7.750905 22 C 7.282484 9.536662 4.876415 3.507835 8.368226 23 C 7.200824 9.415387 5.083658 2.596174 8.190285 24 C 6.378889 8.546170 4.250990 3.510431 7.362638 25 C 5.547860 7.735238 2.869656 4.834082 6.661077 26 C 3.987760 4.264528 4.440459 11.389600 4.582997 27 C 4.332535 4.299983 5.227954 11.612543 4.652990 28 C 5.402594 4.840030 6.576726 12.943878 5.477686 29 C 6.096997 5.319726 7.230974 14.001166 6.166677 30 C 5.857419 5.287010 6.687479 13.824794 6.113182 31 C 4.870288 4.779174 5.350018 12.580573 5.370585 32 H 2.098774 2.151100 6.358176 9.699359 1.080449 33 H 3.230766 2.148938 6.126426 12.281239 3.148186 34 H 3.150517 4.899659 2.014177 8.194384 4.260280 35 H 5.106710 6.113585 3.321535 10.946375 6.145231 36 H 6.940875 8.957802 3.350043 7.703748 8.247740 37 H 6.925688 9.130280 4.066799 5.637160 8.143785 38 H 8.114100 10.352563 5.836260 3.484154 9.172022 39 H 6.637164 8.692270 4.894427 3.489060 7.496973 40 H 5.131483 7.207602 2.519777 5.651058 6.214376 41 H 4.121604 4.356214 4.998769 10.840694 4.443332 42 H 7.034674 6.027895 8.306539 15.012990 6.976965 43 H 6.654334 5.975692 7.432196 14.712762 6.891139 44 H 3.260155 3.978144 4.038444 10.910333 4.128315 45 H 2.507678 4.192817 2.725465 9.139248 3.744959 46 H 5.566477 6.846297 2.972436 9.619694 6.560271 47 H 6.612986 7.848078 3.467465 10.531954 7.687564 48 H 6.029060 6.828488 4.172801 11.314954 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333020 1.550266 0.000000 14 C 4.757623 2.549381 1.560270 0.000000 15 C 5.823528 3.914539 2.549997 1.534531 0.000000 16 C 5.431626 2.956350 2.519631 1.506444 2.483365 17 C 7.213111 4.762200 4.813487 3.913986 4.678858 18 C 6.667165 4.353039 4.272873 3.670875 4.347057 19 C 10.385717 8.933540 8.947007 8.926927 9.259610 20 C 7.386347 5.330592 5.292681 4.938316 5.478900 21 C 8.372721 6.360338 6.527323 6.144205 6.769025 22 C 9.256069 7.441163 7.598472 7.344074 7.883127 23 C 9.257078 7.635355 7.636897 7.540428 7.922602 24 C 8.374800 6.804570 6.617290 6.602953 6.862138 25 C 7.393726 5.607276 5.359718 5.239836 5.551376 26 C 3.205034 2.505160 1.524030 2.531367 3.009602 27 C 3.569654 3.563509 2.535950 3.625588 3.681191 28 C 4.204097 4.693593 3.806596 4.771750 4.692900 29 C 4.523411 5.049162 4.346903 5.122645 5.146821 30 C 4.235862 4.365413 3.842878 4.415226 4.688501 31 C 3.582367 3.090258 2.554042 3.111854 3.648932 32 H 3.129744 4.454817 5.178720 6.607734 7.554660 33 H 1.081590 2.861300 3.526439 4.816829 5.837191 34 H 4.286244 2.623750 1.931511 2.535157 3.104350 35 H 4.894162 2.767987 2.165905 1.093312 2.160812 36 H 8.138254 5.720013 5.871743 4.950027 5.679509 37 H 8.608141 6.503349 6.806551 6.303176 7.046138 38 H 10.094340 8.299895 8.557983 8.275948 8.865296 39 H 8.629208 7.271625 6.968803 7.084546 7.205221 40 H 6.840892 5.127886 4.648351 4.614636 4.772294 41 H 3.862388 3.811517 2.736678 3.877047 3.824735 42 H 5.346661 6.093769 5.429759 6.175059 6.117197 43 H 4.899810 5.042317 4.687668 5.084944 5.405495 44 H 2.747938 1.091580 2.187542 2.818091 4.240467 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982361 4.193079 2.765704 2.163124 1.091755 47 H 6.787210 4.713365 3.502533 2.171118 1.092226 48 H 5.787520 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861347 6.237160 5.763763 10.335508 6.785593 27 C 4.890112 7.258673 6.596396 10.621770 7.433171 28 C 6.140459 8.542985 7.946293 11.971171 8.814871 29 C 6.575291 8.973356 8.565769 12.989021 9.583416 30 C 5.852852 8.173775 7.947288 12.763694 9.096324 31 C 4.503859 6.807990 6.584599 11.500521 7.753975 32 H 6.773946 7.998786 7.095072 8.946444 7.191456 33 H 5.693388 7.603788 7.196353 11.290277 8.066552 34 H 2.520428 4.276869 3.260447 7.141408 3.854667 35 H 2.120299 4.255843 4.327322 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817415 2.737757 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671213 3.405930 39 H 6.184767 5.878039 4.636286 2.673148 3.405366 40 H 3.773057 4.023582 2.683425 4.600162 2.149239 41 H 4.929687 7.190507 6.351822 9.893568 7.003710 42 H 7.640946 10.040317 9.644300 14.015377 10.657399 43 H 6.484589 8.710026 8.627454 13.633685 9.850302 44 H 3.350855 5.077144 4.945569 9.820749 6.065283 45 H 2.564655 3.917613 3.498762 8.054240 4.423656 46 H 2.756093 4.794460 4.178831 8.560469 5.074225 47 H 2.696593 4.495740 4.397925 9.428032 5.583076 48 H 3.437422 5.712138 5.401732 10.235144 6.524631 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093792 9.061963 7.971370 6.754735 27 C 8.751024 9.672306 9.444916 8.241368 7.146403 28 C 10.132825 11.058622 10.814646 9.593382 8.518181 29 C 10.859759 11.884552 11.769896 10.607426 9.452317 30 C 10.304336 11.425943 11.472135 10.405701 9.165784 31 C 8.940050 10.082333 10.183059 9.164759 7.896096 32 H 7.982284 8.432866 8.146350 7.365785 6.854315 33 H 9.077839 10.047925 10.109734 9.213190 8.150530 34 H 5.174314 6.057492 5.889049 4.773845 3.597143 35 H 6.796323 8.068483 8.396100 7.547152 6.170819 36 H 2.925987 4.245393 5.259720 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149833 8.788600 7.530014 6.536117 42 H 11.939419 12.954798 12.814475 11.632910 10.497721 43 H 11.007517 12.181133 12.313534 11.296716 10.024923 44 H 7.008712 8.169695 8.492720 7.736822 6.502475 45 H 5.356010 6.449659 6.740583 6.029490 4.845863 46 H 6.431642 7.416990 7.286511 6.129574 4.898057 47 H 6.784135 7.936630 8.077166 7.109194 5.797249 48 H 7.829236 8.930211 8.920997 7.809500 6.527304 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554560 5.485340 6.280391 7.059701 7.113810 33 H 3.026861 3.487264 3.855176 3.856280 3.435111 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018361 4.062289 36 H 7.287989 8.332387 9.610018 10.006609 9.160407 37 H 8.325716 9.172170 10.535250 11.145497 10.466505 38 H 10.066373 10.689633 12.075829 12.870027 12.364833 39 H 8.212255 8.300859 9.605834 10.714759 10.652802 40 H 5.947431 6.223846 7.576547 8.563059 8.369570 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975055 4.899992 4.950434 4.019814 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350327 3.701522 4.811677 5.527908 5.299260 47 H 4.010482 4.736435 5.665497 5.999401 5.443903 48 H 2.669619 3.181068 3.946566 4.291780 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409414 0.000000 33 H 2.986495 4.162658 0.000000 34 H 4.436317 4.886850 4.869226 0.000000 35 H 2.792341 7.124762 4.744677 3.536190 0.000000 36 H 7.799150 8.818158 8.532600 5.316171 5.198978 37 H 9.084521 8.445262 9.245023 5.701575 6.801171 38 H 11.008121 9.197418 10.888884 7.080187 8.937890 39 H 9.483506 7.405331 9.496164 5.052352 8.091734 40 H 7.155475 6.468776 7.561471 2.809106 5.629085 41 H 3.371487 5.128955 4.060068 3.180576 4.515076 42 H 3.388359 7.822358 4.617677 6.935595 6.025901 43 H 2.133850 7.911397 3.967270 6.558013 4.529554 44 H 2.788524 5.163078 2.713094 3.618789 2.592110 45 H 4.095021 4.590950 3.806561 2.511066 3.091577 46 H 4.293509 7.293233 6.157289 2.655529 3.062373 47 H 4.447099 8.529563 6.765445 3.931329 2.517695 48 H 3.119442 7.773450 5.643881 3.749561 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267226 8.877220 10.190179 7.484679 5.566174 42 H 11.068920 12.228631 13.944419 11.701688 9.589300 43 H 9.644338 11.083476 13.086469 11.598470 9.273431 44 H 5.964862 7.004256 8.971414 8.267061 6.075248 45 H 4.824990 5.460599 7.270255 6.604299 4.538360 46 H 5.807141 6.867413 8.445314 6.357562 4.010952 47 H 5.388806 6.974135 8.871864 7.525302 5.128685 48 H 6.710655 8.108237 9.922739 8.075986 5.683239 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947204 4.492618 0.000000 45 H 4.550989 7.164390 6.059834 1.779224 0.000000 46 H 3.530339 6.492397 6.135800 4.755699 4.369866 47 H 4.901910 6.921628 6.028562 4.926377 4.844846 48 H 3.519747 5.195812 4.634683 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923677580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2346 1314. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000030 -0.000004309 -0.000002126 2 9 -0.000001191 -0.000001797 -0.000000535 3 9 0.000001976 0.000004314 0.000001497 4 8 0.000000690 0.000001288 0.000000396 5 7 -0.000002825 0.000001043 0.000001458 6 7 -0.000002928 0.000001943 0.000001869 7 7 -0.000004063 0.000003258 0.000002939 8 7 0.000000792 -0.000001214 -0.000000850 9 7 0.000001231 0.000001558 0.000000407 10 6 -0.000003716 0.000003139 0.000002665 11 6 -0.000003460 0.000001868 0.000001930 12 6 -0.000002047 -0.000000385 0.000000437 13 6 0.000000038 0.000000046 -0.000000015 14 6 0.000000879 -0.000001494 -0.000001034 15 6 0.000002842 -0.000001184 -0.000001482 16 6 0.000000590 -0.000002209 -0.000001312 17 6 0.000000035 -0.000003929 -0.000001938 18 6 0.000000422 -0.000002266 -0.000001179 19 6 0.000001155 0.000000797 0.000000182 20 6 0.000000582 -0.000001449 -0.000000904 21 6 -0.000000182 -0.000002230 -0.000001097 22 6 -0.000000116 -0.000001441 -0.000000670 23 6 0.000000856 0.000000134 -0.000000249 24 6 0.000001665 0.000000938 -0.000000205 25 6 0.000001410 0.000000171 -0.000000386 26 6 0.000000281 0.000000641 0.000000234 27 6 0.000000946 0.000002250 0.000000811 28 6 0.000001182 0.000002788 0.000001073 29 6 0.000000606 0.000001856 0.000000714 30 6 -0.000000241 0.000000324 0.000000197 31 6 -0.000000292 -0.000000341 0.000000029 32 1 -0.000004048 0.000004154 0.000003303 33 1 -0.000003495 0.000001325 0.000001753 34 1 0.000000708 0.000000838 0.000000190 35 1 0.000000319 -0.000002467 -0.000001296 36 1 -0.000000267 -0.000004863 -0.000002319 37 1 -0.000000886 -0.000003458 -0.000001413 38 1 -0.000000574 -0.000002099 -0.000000826 39 1 0.000002360 0.000002135 0.000000333 40 1 0.000002052 0.000000757 -0.000000249 41 1 0.000001490 0.000003012 0.000001002 42 1 0.000000735 0.000002369 0.000000921 43 1 -0.000000719 -0.000000493 -0.000000033 44 1 -0.000002571 -0.000001269 0.000000214 45 1 -0.000002168 -0.000000850 0.000000242 46 1 0.000003416 -0.000000199 -0.000001162 47 1 0.000003478 -0.000002244 -0.000002192 48 1 0.000003086 -0.000000756 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000061 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 Trust test= 0.00D+00 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.01466107D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 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2.09316 A59 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 -0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12153 -0.00000 0.00000 -0.00001 -0.00001 3.12152 D3 0.00741 0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18404 -0.00000 0.00000 -0.00002 -0.00002 1.18402 D6 -0.93945 -0.00000 0.00000 -0.00002 -0.00002 -0.93947 D7 -3.03587 0.00000 0.00000 -0.00002 -0.00002 -3.03589 D8 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 0.00000 0.00000 -0.00954 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -3.07450 -0.00000 0.00000 -0.00001 -0.00001 -3.07451 D13 0.07309 0.00000 0.00000 -0.00001 -0.00001 0.07309 D14 -1.58501 0.00000 0.00000 0.00002 0.00002 -1.58498 D15 2.56039 0.00000 0.00000 0.00002 0.00002 2.56041 D16 0.50610 0.00000 0.00000 0.00002 0.00002 0.50613 D17 1.47264 0.00000 0.00000 0.00003 0.00003 1.47267 D18 -0.66516 0.00000 0.00000 0.00003 0.00003 -0.66512 D19 -2.71944 0.00000 0.00000 0.00003 0.00003 -2.71941 D20 -0.00356 0.00000 0.00000 0.00001 0.00001 -0.00355 D21 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D22 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D23 -3.13675 -0.00000 0.00000 -0.00000 -0.00000 -3.13675 D24 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D25 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D26 -0.00597 0.00000 0.00000 -0.00000 -0.00000 -0.00597 D27 -3.12797 -0.00000 0.00000 0.00001 0.00001 -3.12796 D28 0.01204 0.00000 0.00000 0.00000 0.00000 0.01204 D29 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D30 0.92731 0.00000 0.00000 0.00001 0.00001 0.92732 D31 3.05654 -0.00000 0.00000 0.00001 0.00001 3.05655 D32 -1.11111 0.00000 0.00000 0.00001 0.00001 -1.11110 D33 3.05129 0.00000 0.00000 0.00001 0.00001 3.05130 D34 -1.10266 -0.00000 0.00000 0.00001 0.00001 -1.10266 D35 1.01287 0.00000 0.00000 0.00001 0.00001 1.01288 D36 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12671 D37 1.00252 0.00000 0.00000 0.00001 0.00001 1.00253 D38 3.11805 0.00000 0.00000 0.00001 0.00001 3.11806 D39 -0.99907 0.00000 0.00000 0.00000 0.00000 -0.99907 D40 1.12396 0.00000 0.00000 0.00000 0.00000 1.12396 D41 -3.09484 0.00000 0.00000 0.00000 0.00000 -3.09484 D42 -3.11886 0.00000 0.00000 0.00000 0.00000 -3.11885 D43 -0.99582 0.00000 0.00000 0.00000 0.00000 -0.99582 D44 1.06856 0.00000 0.00000 0.00000 0.00000 1.06856 D45 1.06098 -0.00000 0.00000 0.00000 0.00000 1.06098 D46 -3.09917 0.00000 0.00000 0.00000 0.00000 -3.09917 D47 -1.03479 0.00000 0.00000 0.00000 0.00000 -1.03479 D48 -0.02885 0.00000 0.00000 0.00000 0.00000 -0.02885 D49 -3.13453 0.00000 0.00000 -0.00000 -0.00000 -3.13453 D50 2.04105 -0.00000 0.00000 0.00000 0.00000 2.04105 D51 -1.06463 -0.00000 0.00000 -0.00000 -0.00000 -1.06463 D52 -2.12896 0.00000 0.00000 0.00000 0.00000 -2.12896 D53 1.04855 0.00000 0.00000 0.00000 0.00000 1.04855 D54 1.01112 -0.00000 0.00000 -0.00000 -0.00000 1.01112 D55 3.10624 -0.00000 0.00000 -0.00000 -0.00000 3.10624 D56 -1.08155 -0.00000 0.00000 -0.00000 -0.00000 -1.08155 D57 -1.12194 -0.00000 0.00000 -0.00000 -0.00000 -1.12194 D58 0.97318 -0.00000 0.00000 -0.00000 -0.00000 0.97317 D59 3.06858 -0.00000 0.00000 -0.00000 -0.00000 3.06857 D60 3.09275 0.00000 0.00000 -0.00000 -0.00000 3.09275 D61 -1.09531 0.00000 0.00000 -0.00000 -0.00000 -1.09532 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.35200 0.00000 0.00000 0.00006 0.00006 2.35206 D64 -0.81077 0.00000 0.00000 0.00005 0.00005 -0.81072 D65 -1.79308 0.00000 0.00000 0.00006 0.00006 -1.79301 D66 1.32734 0.00000 0.00000 0.00005 0.00005 1.32739 D67 0.28883 0.00000 0.00000 0.00006 0.00006 0.28889 D68 -2.87394 0.00000 0.00000 0.00005 0.00005 -2.87389 D69 -0.01245 -0.00000 0.00000 -0.00000 -0.00000 -0.01245 D70 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D71 3.10279 0.00000 0.00000 0.00000 0.00000 3.10279 D72 -0.02355 -0.00000 0.00000 -0.00000 -0.00000 -0.02355 D73 2.85488 0.00000 0.00000 -0.00001 -0.00001 2.85487 D74 -0.28882 0.00000 0.00000 -0.00001 -0.00001 -0.28883 D75 -0.30268 0.00000 0.00000 -0.00001 -0.00001 -0.30269 D76 2.83680 0.00000 0.00000 -0.00001 -0.00001 2.83679 D77 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D78 -0.03484 0.00000 0.00000 0.00000 0.00000 -0.03484 D79 -0.01257 0.00000 0.00000 -0.00000 -0.00000 -0.01257 D80 3.10886 -0.00000 0.00000 -0.00000 -0.00000 3.10886 D81 -3.13032 -0.00000 0.00000 -0.00000 -0.00000 -3.13033 D82 0.00431 -0.00000 0.00000 -0.00000 -0.00000 0.00431 D83 0.00919 -0.00000 0.00000 -0.00000 -0.00000 0.00919 D84 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D85 0.00698 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11464 0.00000 0.00000 0.00000 0.00000 -3.11464 D88 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D89 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D90 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D91 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D92 -3.12978 0.00000 0.00000 0.00000 0.00000 -3.12978 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D96 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10558 D107 -3.12988 0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.214739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963185 7.935117 6.652487 2 9 0 -2.032111 10.792602 2.892853 3 9 0 2.331513 9.568301 -0.072475 4 8 0 1.107676 8.410862 4.417635 5 7 0 1.139621 11.153836 5.063910 6 7 0 2.169631 10.877867 5.888345 7 7 0 2.736005 12.511835 4.433121 8 7 0 -0.479093 7.355695 6.488459 9 7 0 3.707069 4.240241 12.055759 10 6 0 3.099868 11.716680 5.474149 11 6 0 1.497567 12.123462 4.200624 12 6 0 -0.086601 10.387368 5.130834 13 6 0 -0.046797 9.169951 4.171858 14 6 0 -1.327769 8.298847 4.358222 15 6 0 -1.293982 7.069443 3.440502 16 6 0 -1.458103 7.853040 5.791276 17 6 0 -2.195148 7.250751 8.028158 18 6 0 -0.874527 7.014088 7.766931 19 6 0 2.936002 4.712704 11.333173 20 6 0 0.108771 6.431316 8.698231 21 6 0 -0.140799 6.387415 10.075633 22 6 0 0.780799 5.822371 10.942784 23 6 0 1.975725 5.298486 10.436288 24 6 0 2.241172 5.346174 9.063906 25 6 0 1.310417 5.910281 8.204087 26 6 0 0.049443 9.668488 2.734894 27 6 0 1.164444 9.370390 1.952904 28 6 0 1.249231 9.868026 0.661420 29 6 0 0.262426 10.663499 0.101323 30 6 0 -0.854612 10.967684 0.872872 31 6 0 -0.938846 10.468386 2.161522 32 1 0 4.072653 11.761303 5.942196 33 1 0 0.829890 12.506559 3.440835 34 1 0 1.008735 8.009097 5.298358 35 1 0 -2.196734 8.914581 4.111033 36 1 0 -2.751951 7.043079 8.929602 37 1 0 -1.053459 6.814216 10.477913 38 1 0 0.587585 5.791359 12.009055 39 1 0 3.170297 4.940261 8.680053 40 1 0 1.505460 5.945644 7.138547 41 1 0 1.961415 8.760558 2.358331 42 1 0 0.373058 11.032164 -0.911267 43 1 0 -1.659535 11.585436 0.492355 44 1 0 -0.930251 11.037339 4.891379 45 1 0 -0.179691 10.045026 6.163231 46 1 0 -0.401065 6.477161 3.649855 47 1 0 -2.177345 6.448410 3.604657 48 1 0 -1.274229 7.375610 2.392142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813208 0.000000 3 F 8.713566 5.416022 0.000000 4 O 4.668277 4.225625 4.795678 0.000000 5 N 5.451307 3.860552 5.506085 2.818262 0.000000 6 N 5.965693 5.160899 6.105124 3.062164 1.347877 7 N 7.638894 5.297464 5.397073 4.412446 2.188721 8 N 2.556041 5.210814 7.472683 2.814165 4.367545 9 N 9.345574 12.642408 13.318199 9.082502 10.162457 10 C 7.242189 5.818438 5.997577 4.001685 2.080302 11 C 6.591826 3.992503 5.048137 3.739319 1.346686 12 C 4.074764 2.992956 5.795910 2.416925 1.447609 13 C 4.022891 2.865367 4.881537 1.403364 2.477730 14 C 2.840870 2.976948 5.884975 2.438743 3.838876 15 C 3.721892 3.834927 5.632895 2.919273 5.023957 16 C 1.735999 4.167897 7.189359 2.963321 4.262920 17 C 1.717763 6.240405 9.564620 5.028954 5.928029 18 C 2.540231 6.274855 8.846411 4.134959 5.338598 19 C 8.191043 11.527633 12.410924 8.052565 9.166178 20 C 3.985398 7.570113 9.576353 4.820779 6.047573 21 C 4.698848 8.635686 10.918537 6.137260 7.033890 22 C 6.073530 9.870008 11.737658 7.027425 7.944459 23 C 6.757352 10.156352 11.348656 6.831147 7.990409 24 C 6.293084 9.273965 10.065186 5.680224 7.137388 25 C 4.977057 7.951022 9.106328 4.542160 6.114307 26 C 5.237178 2.370959 3.619282 2.352254 2.969691 27 C 6.417430 3.622727 2.345928 2.645528 3.586036 28 C 7.574528 4.074474 1.341556 4.031441 4.587727 29 C 7.795280 3.615827 2.347507 4.941597 5.063317 30 C 6.859044 2.344670 3.606016 4.790956 4.645042 31 C 5.539329 1.354691 4.061545 3.675827 3.635069 32 H 8.040350 6.892388 6.634537 4.726609 3.121390 33 H 6.752793 3.380678 4.819914 4.219720 2.135455 34 H 4.197057 4.772955 5.746886 0.973076 3.156181 35 H 2.829450 2.244555 6.199525 3.356615 4.129589 36 H 2.454710 7.142789 10.642167 6.093060 6.854650 37 H 4.420108 8.620815 11.417254 6.629234 7.276904 38 H 6.774694 10.722890 12.777712 8.047480 8.791811 39 H 7.120379 9.736869 9.936249 5.870918 7.470518 40 H 4.915592 7.350736 8.112018 3.693086 5.618115 41 H 6.585804 4.512556 2.588095 2.256522 3.704495 42 H 8.827944 4.507056 2.584959 5.983986 6.025377 43 H 7.278157 2.555345 4.507364 5.757014 5.377794 44 H 4.105863 2.295234 6.118580 3.357970 2.080314 45 H 3.526886 3.832193 6.739246 2.715679 2.044150 46 H 4.207837 4.675082 5.556786 2.570017 5.122944 47 H 3.480964 4.404516 6.601880 3.911970 5.939084 48 H 4.616943 3.535665 4.887086 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447648 6.414597 0.000000 9 N 9.190146 11.290121 7.630520 0.000000 10 C 1.319282 1.359562 5.732013 9.979149 0.000000 11 C 2.202630 1.318566 5.645615 11.345933 2.086793 12 C 2.430019 3.601009 3.344882 10.006682 3.469656 13 C 3.282660 4.356654 2.974062 10.027434 4.252445 14 C 4.606997 5.853984 2.479455 10.053554 5.703581 15 C 5.700232 6.844393 3.167970 10.355557 6.711069 16 C 4.724346 6.414008 1.300721 8.886791 5.983592 17 C 6.065152 8.057268 2.307928 7.753767 7.382728 18 C 5.265432 7.373971 1.381142 6.861435 6.570162 19 C 8.260915 10.415237 6.489956 1.157538 9.132945 20 C 5.649285 7.878213 2.466405 5.387166 6.875786 21 C 6.560154 8.810361 3.730928 4.830874 7.750912 22 C 7.282461 9.536638 4.876415 3.507835 8.368209 23 C 7.200755 9.415330 5.083660 2.596174 8.190221 24 C 6.378787 8.546094 4.250993 3.510431 7.362544 25 C 5.547776 7.735179 2.869659 4.834082 6.661003 26 C 3.987737 4.264530 4.440452 11.389584 4.582979 27 C 4.332504 4.299995 5.227951 11.612538 4.652968 28 C 5.402561 4.840036 6.576724 12.943875 5.477658 29 C 6.096968 5.319720 7.230970 14.001155 6.166647 30 C 5.857395 5.286994 6.687473 13.824774 6.113154 31 C 4.870268 4.779161 5.350009 12.580550 5.370563 32 H 2.098774 2.151100 6.358159 9.699262 1.080449 33 H 3.230766 2.148938 6.126406 12.281168 3.148186 34 H 3.150493 4.899668 2.014177 8.194373 4.260271 35 H 5.106709 6.113583 3.321532 10.946370 6.145229 36 H 6.940951 8.957862 3.350042 7.703746 8.247816 37 H 6.925727 9.130302 4.066797 5.637160 8.143827 38 H 8.114094 10.352550 5.836259 3.484154 9.172022 39 H 6.637027 8.692167 4.894431 3.489060 7.496841 40 H 5.131369 7.207526 2.519783 5.651058 6.214274 41 H 4.121572 4.356239 4.998768 10.840696 4.443316 42 H 7.034644 6.027887 8.306536 15.012982 6.976933 43 H 6.654313 5.975669 7.432188 14.712738 6.891111 44 H 3.260159 3.978137 4.038405 10.910253 4.128314 45 H 2.507688 4.192817 2.725420 9.139163 3.744965 46 H 5.566465 6.846313 2.972471 9.619761 6.560270 47 H 6.612981 7.848088 3.467497 10.532020 7.687564 48 H 6.029048 6.828498 4.172824 11.315006 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333034 1.550266 0.000000 14 C 4.757629 2.549382 1.560270 0.000000 15 C 5.823542 3.914539 2.549997 1.534531 0.000000 16 C 5.431635 2.956352 2.519633 1.506445 2.483365 17 C 7.213146 4.762229 4.813501 3.913986 4.678842 18 C 6.667164 4.353028 4.272871 3.670876 4.347068 19 C 10.385648 8.933473 8.946986 8.926932 9.259657 20 C 7.386322 5.330557 5.292671 4.938319 5.478927 21 C 8.372706 6.360314 6.527319 6.144205 6.769044 22 C 9.256037 7.441125 7.598463 7.344076 7.883156 23 C 9.257020 7.635296 7.636878 7.540433 7.922645 24 C 8.374729 6.804499 6.617265 6.602960 6.862190 25 C 7.393670 5.607214 5.359696 5.239843 5.551423 26 C 3.205047 2.505160 1.524030 2.531367 3.009602 27 C 3.569681 3.563509 2.535949 3.625587 3.681190 28 C 4.204121 4.693594 3.806596 4.771749 4.692898 29 C 4.523421 5.049164 4.346903 5.122644 5.146820 30 C 4.235859 4.365415 3.842879 4.415227 4.688501 31 C 3.582363 3.090259 2.554043 3.111856 3.648934 32 H 3.129744 4.454817 5.178713 6.607733 7.554654 33 H 1.081590 2.861298 3.526462 4.816838 5.837213 34 H 4.286254 2.623737 1.931510 2.535165 3.104366 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138299 5.720051 5.871759 4.950026 5.679488 37 H 8.608146 6.503344 6.806554 6.303173 7.046144 38 H 10.094314 8.299864 8.557977 8.275948 8.865320 39 H 8.629118 7.271541 6.968772 7.084555 7.205283 40 H 6.840825 5.127814 4.648321 4.614646 4.772351 41 H 3.862424 3.811516 2.736677 3.877044 3.824732 42 H 5.346671 6.093771 5.429759 6.175059 6.117195 43 H 4.899799 5.042319 4.687669 5.084945 5.405496 44 H 2.747927 1.091580 2.187542 2.818087 4.240465 45 H 3.314350 1.091653 2.179216 2.761391 4.184375 46 H 5.982380 4.193079 2.765703 2.163124 1.091755 47 H 6.787221 4.713366 3.502533 2.171119 1.092226 48 H 5.787535 4.240470 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738378 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420838 23 C 6.316095 5.196788 4.265290 1.438637 2.790997 24 C 5.538873 4.937724 3.764527 2.456349 2.420411 25 C 4.154596 3.757232 2.486659 3.723963 1.399860 26 C 3.861349 6.237170 5.763762 10.335494 6.785587 27 C 4.890112 7.258680 6.596398 10.621766 7.433171 28 C 6.140460 8.542992 7.946295 11.971168 8.814871 29 C 6.575292 8.973363 8.565770 12.989012 9.583413 30 C 5.852854 8.173784 7.947287 12.763676 9.096317 31 C 4.503862 6.808001 6.584597 11.500500 7.753966 32 H 6.773962 7.998853 7.095090 8.946360 7.191444 33 H 5.693393 7.603809 7.196345 11.290212 8.066524 34 H 2.520439 4.276887 3.260456 7.141398 3.854668 35 H 2.120298 4.255844 4.327320 9.806124 5.703012 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737757 2.724222 4.589512 2.159782 38 H 6.862662 5.071584 4.650640 2.671213 3.405930 39 H 6.184771 5.878038 4.636287 2.673149 3.405366 40 H 3.773062 4.023582 2.683426 4.600161 2.149240 41 H 4.929686 7.190513 6.351825 9.893571 7.003713 42 H 7.640947 10.040324 9.644301 14.015369 10.657397 43 H 6.484592 8.710035 8.627452 13.633663 9.850293 44 H 3.350851 5.077165 4.945549 9.820674 6.065240 45 H 2.564661 3.917651 3.498747 8.054160 4.423611 46 H 2.756095 4.794446 4.178849 8.560532 5.074262 47 H 2.696590 4.495712 4.397937 9.428094 5.583109 48 H 3.437421 5.712124 5.401743 10.235192 6.524656 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398632 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093787 9.061951 7.971353 6.754720 27 C 8.751030 9.672309 9.444913 8.241359 7.146394 28 C 10.132830 11.058625 10.814645 9.593376 8.518175 29 C 10.859758 11.884549 11.769888 10.607416 9.452309 30 C 10.304329 11.425932 11.472120 10.405685 9.165772 31 C 8.940042 10.082320 10.183042 9.164740 7.896080 32 H 7.982302 8.432859 8.146286 7.365682 6.854237 33 H 9.077814 10.047886 10.109679 9.213129 8.150482 34 H 5.174325 6.057497 5.889041 4.773825 3.597124 35 H 6.796315 8.068475 8.396095 7.547151 6.170820 36 H 2.925987 4.245392 5.259717 5.275301 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407018 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146542 1.083821 41 H 8.343133 9.149843 8.788603 7.530008 6.536111 42 H 11.939419 12.954796 12.814469 11.632902 10.497714 43 H 11.007507 12.181118 12.313516 11.296698 10.024910 44 H 7.008675 8.169644 8.492653 7.736748 6.502411 45 H 5.355979 6.449611 6.740510 6.029403 4.845784 46 H 6.431673 7.417032 7.286569 6.129641 4.898117 47 H 6.784155 7.936664 8.077221 7.109262 5.797311 48 H 7.829255 8.930239 8.921039 7.809551 6.527350 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381794 2.720004 2.392812 1.384562 32 H 5.554537 5.485307 6.280351 7.059660 7.113776 33 H 3.026895 3.487323 3.855237 3.856323 3.435130 34 H 3.200807 3.615166 5.001465 5.883197 5.640055 35 H 2.739972 4.020298 4.968255 5.018362 4.062291 36 H 7.288002 8.332396 9.610026 10.006618 9.160420 37 H 8.325719 9.172180 10.535258 11.145499 10.466501 38 H 10.066369 10.689640 12.075836 12.870026 12.364822 39 H 8.212233 8.300845 9.605823 10.714746 10.652783 40 H 5.947412 6.223830 7.576536 8.563049 8.369558 41 H 2.149831 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735686 3.975060 4.899999 4.950442 4.019822 45 H 3.456556 4.470871 5.687097 6.109395 5.412459 46 H 3.350326 3.701518 4.811672 5.527904 5.299258 47 H 4.010483 4.736434 5.665496 5.999401 5.443906 48 H 2.669621 3.181069 3.946566 4.291780 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409388 0.000000 33 H 2.986506 4.162658 0.000000 34 H 4.436317 4.886837 4.869244 0.000000 35 H 2.792343 7.124760 4.744673 3.536195 0.000000 36 H 7.799164 8.818245 8.532629 5.316190 5.198979 37 H 9.084516 8.445320 9.245012 5.701594 6.801160 38 H 11.008109 9.197430 10.888848 7.080196 8.937880 39 H 9.483483 7.405182 9.496092 5.052323 8.091736 40 H 7.155459 6.468665 7.561420 2.809069 5.629091 41 H 3.371487 5.128926 4.060134 3.180574 4.515074 42 H 3.388359 7.822314 4.617719 6.935594 6.025902 43 H 2.133850 7.911364 3.967271 6.558013 4.529557 44 H 2.788530 5.163079 2.713076 3.618777 2.592108 45 H 4.095024 4.590958 3.806553 2.511049 3.091583 46 H 4.293509 7.293226 6.157320 2.655547 3.062373 47 H 4.447103 8.529560 6.765461 3.931344 2.517696 48 H 3.119443 7.773438 5.643909 3.749577 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289446 4.958238 4.298491 0.000000 40 H 4.747398 4.295794 4.958644 2.481677 0.000000 41 H 8.267233 8.877236 10.190193 7.484667 5.566157 42 H 11.068929 12.228633 13.944418 11.701677 9.589292 43 H 9.644352 11.083467 13.086453 11.598450 9.273420 44 H 5.964893 7.004235 8.971368 8.266977 6.075180 45 H 4.825040 5.460593 7.270216 6.604198 4.538271 46 H 5.807121 6.867430 8.445352 6.357640 4.011025 47 H 5.388769 6.974136 8.871891 7.525385 5.128762 48 H 6.710635 8.108242 9.922763 8.076049 5.683294 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467863 5.947213 4.492625 0.000000 45 H 4.550984 7.164391 6.059839 1.779223 0.000000 46 H 3.530333 6.492392 6.135799 4.755696 4.369866 47 H 4.901907 6.921628 6.028565 4.926375 4.844849 48 H 3.519747 5.195811 4.634683 4.446658 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367021 0.0722909 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926297312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000060 -0.000023 0.000020 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2202 1156. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000157 -0.000004213 -0.000002055 2 9 -0.000001048 -0.000001889 -0.000000427 3 9 0.000001946 0.000004353 0.000001539 4 8 0.000000834 0.000001171 0.000000491 5 7 -0.000003005 0.000001492 0.000001364 6 7 -0.000002835 0.000001789 0.000001691 7 7 -0.000003962 0.000002717 0.000002462 8 7 0.000000639 -0.000001445 -0.000000990 9 7 0.000001052 0.000001545 0.000000229 10 6 -0.000003834 0.000003606 0.000003220 11 6 -0.000003567 0.000001685 0.000002170 12 6 -0.000001826 -0.000000518 0.000000344 13 6 -0.000000142 0.000000193 -0.000000016 14 6 0.000001014 -0.000001678 -0.000001032 15 6 0.000002945 -0.000001081 -0.000001392 16 6 0.000000576 -0.000002284 -0.000001192 17 6 -0.000000027 -0.000003853 -0.000001844 18 6 0.000000460 -0.000002201 -0.000001300 19 6 0.000001184 0.000000916 0.000000243 20 6 0.000000618 -0.000001435 -0.000000857 21 6 -0.000000082 -0.000002279 -0.000001122 22 6 0.000000193 -0.000001531 -0.000000883 23 6 0.000000820 0.000000111 -0.000000320 24 6 0.000001551 0.000000906 0.000000182 25 6 0.000001416 0.000000166 -0.000000300 26 6 0.000000035 0.000000650 0.000000322 27 6 0.000001234 0.000002176 0.000000658 28 6 0.000001074 0.000002844 0.000000960 29 6 0.000000639 0.000001891 0.000000737 30 6 -0.000000150 0.000000200 0.000000233 31 6 -0.000000584 -0.000000187 -0.000000076 32 1 -0.000003981 0.000004196 0.000003341 33 1 -0.000003457 0.000001336 0.000001722 34 1 0.000000654 0.000000868 0.000000268 35 1 0.000000290 -0.000002358 -0.000001384 36 1 -0.000000298 -0.000004850 -0.000002296 37 1 -0.000000920 -0.000003417 -0.000001409 38 1 -0.000000559 -0.000002082 -0.000000876 39 1 0.000002262 0.000002129 0.000000345 40 1 0.000002019 0.000000747 -0.000000320 41 1 0.000001520 0.000003052 0.000001017 42 1 0.000000727 0.000002343 0.000000972 43 1 -0.000000687 -0.000000553 -0.000000020 44 1 -0.000002677 -0.000001178 0.000000067 45 1 -0.000002127 -0.000000870 0.000000295 46 1 0.000003364 -0.000000170 -0.000001193 47 1 0.000003421 -0.000002277 -0.000002185 48 1 0.000003123 -0.000000734 -0.000001383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004850 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000093 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= 4.55D-13 DEPred=-4.21D-11 R=-1.08D-02 Trust test=-1.08D-02 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.41856108D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48634 0.51366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 0.00000 2.63568 R45 2.62036 0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 0.00000 1.87360 A3 1.91389 0.00000 -0.00000 0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 -0.00000 0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94491 0.00000 -0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 -0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 -0.00000 0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 0.00000 -0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 -0.00000 0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A49 2.09051 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 -0.00000 0.00000 0.00000 2.10560 A52 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 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0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.509817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963171 7.935160 6.652504 2 9 0 -2.032119 10.792586 2.892840 3 9 0 2.331523 9.568302 -0.072469 4 8 0 1.107681 8.410881 4.417647 5 7 0 1.139606 11.153855 5.063908 6 7 0 2.169604 10.877905 5.888364 7 7 0 2.735998 12.511843 4.433114 8 7 0 -0.479091 7.355691 6.488461 9 7 0 3.707059 4.240188 12.055741 10 6 0 3.099845 11.716712 5.474166 11 6 0 1.497564 12.123463 4.200607 12 6 0 -0.086613 10.387383 5.130827 13 6 0 -0.046796 9.169959 4.171860 14 6 0 -1.327763 8.298847 4.358225 15 6 0 -1.293964 7.069438 3.440512 16 6 0 -1.458097 7.853049 5.791282 17 6 0 -2.195135 7.250789 8.028174 18 6 0 -0.874521 7.014100 7.766938 19 6 0 2.935995 4.712663 11.333160 20 6 0 0.108774 6.431314 8.698233 21 6 0 -0.140788 6.387418 10.075636 22 6 0 0.780806 5.822361 10.942782 23 6 0 1.975722 5.298459 10.436280 24 6 0 2.241161 5.346142 9.063896 25 6 0 1.310409 5.910262 8.204082 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164449 9.370393 1.952907 28 6 0 1.249236 9.868022 0.661421 29 6 0 0.262426 10.663485 0.101316 30 6 0 -0.854617 10.967665 0.872861 31 6 0 -0.938850 10.468374 2.161514 32 1 0 4.072623 11.761347 5.942226 33 1 0 0.829898 12.506544 3.440799 34 1 0 1.008736 8.009113 5.298368 35 1 0 -2.196732 8.914574 4.111029 36 1 0 -2.751935 7.043133 8.929622 37 1 0 -1.053440 6.814232 10.477921 38 1 0 0.587597 5.791353 12.009054 39 1 0 3.170278 4.940215 8.680039 40 1 0 1.505446 5.945621 7.138541 41 1 0 1.961425 8.760570 2.358340 42 1 0 0.373058 11.032145 -0.911275 43 1 0 -1.659543 11.585409 0.492337 44 1 0 -0.930265 11.037348 4.891362 45 1 0 -0.179708 10.045047 6.163226 46 1 0 -0.401045 6.477162 3.649873 47 1 0 -2.177324 6.448400 3.604668 48 1 0 -1.274208 7.375599 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813192 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668269 4.225624 4.795681 0.000000 5 N 5.451276 3.860556 5.506089 2.818259 0.000000 6 N 5.965655 5.160903 6.105146 3.062171 1.347877 7 N 7.638864 5.297474 5.397065 4.412430 2.188721 8 N 2.556041 5.210818 7.472683 2.814168 4.367560 9 N 9.345574 12.642422 13.318198 9.082506 10.162497 10 C 7.242153 5.818446 5.997595 4.001683 2.080302 11 C 6.591801 3.992512 5.048120 3.739303 1.346685 12 C 4.074737 2.992953 5.795910 2.416925 1.447609 13 C 4.022880 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438744 3.838876 15 C 3.721910 3.834924 5.632896 2.919274 5.023957 16 C 1.735999 4.167894 7.189359 2.963320 4.262916 17 C 1.717763 6.240397 9.564618 5.028948 5.928010 18 C 2.540231 6.274856 8.846410 4.134957 5.338600 19 C 8.191043 11.527646 12.410923 8.052569 9.166215 20 C 3.985398 7.570119 9.576352 4.820779 6.047588 21 C 4.698849 8.635693 10.918534 6.137256 7.033900 22 C 6.073530 9.870018 11.737655 7.027422 7.944478 23 C 6.757352 10.156363 11.348655 6.831150 7.990441 24 C 6.293083 9.273975 10.065187 5.680232 7.137427 25 C 4.977056 7.951030 9.106330 4.542168 6.114339 26 C 5.237170 2.370959 3.619282 2.352255 2.969694 27 C 6.417425 3.622727 2.345928 2.645530 3.586039 28 C 7.574523 4.074474 1.341556 4.031443 4.587731 29 C 7.795273 3.615827 2.347506 4.941598 5.063321 30 C 6.859035 2.344670 3.606016 4.790957 4.645047 31 C 5.539317 1.354691 4.061545 3.675827 3.635073 32 H 8.040311 6.892397 6.634564 4.726611 3.121391 33 H 6.752775 3.380688 4.819875 4.219698 2.135455 34 H 4.197046 4.772954 5.746888 0.973076 3.156185 35 H 2.829448 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142778 10.642165 6.093053 6.854625 37 H 4.420109 8.620822 11.417250 6.629227 7.276903 38 H 6.774695 10.722901 12.777708 8.047476 8.791826 39 H 7.120378 9.736881 9.936252 5.870929 7.470566 40 H 4.915591 7.350742 8.112021 3.693100 5.618154 41 H 6.585802 4.512556 2.588095 2.256525 3.704497 42 H 8.827939 4.507056 2.584959 5.983988 6.025382 43 H 7.278146 2.555346 4.507364 5.757014 5.377800 44 H 4.105838 2.295230 6.118576 3.357970 2.080315 45 H 3.526851 3.832188 6.739248 2.715680 2.044149 46 H 4.207854 4.675081 5.556789 2.570019 5.122944 47 H 3.480993 4.404512 6.601880 3.911972 5.939083 48 H 4.616959 3.535663 4.887084 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447661 6.414604 0.000000 9 N 9.190190 11.290159 7.630519 0.000000 10 C 1.319282 1.359562 5.732022 9.979191 0.000000 11 C 2.202630 1.318566 5.645626 11.345970 2.086793 12 C 2.430019 3.601009 3.344901 10.006717 3.469656 13 C 3.282666 4.356648 2.974069 10.027445 4.252447 14 C 4.606999 5.853981 2.479454 10.053552 5.703581 15 C 5.700237 6.844386 3.167957 10.355533 6.711070 16 C 4.724340 6.414001 1.300721 8.886791 5.983585 17 C 6.065122 8.057247 2.307928 7.753768 7.382699 18 C 5.265427 7.373968 1.381142 6.861435 6.570156 19 C 8.260955 10.415270 6.489956 1.157538 9.132982 20 C 5.649297 7.878222 2.466404 5.387166 6.875794 21 C 6.560155 8.810365 3.730928 4.830874 7.750910 22 C 7.282474 9.536651 4.876415 3.507835 8.368218 23 C 7.200788 9.415356 5.083659 2.596174 8.190251 24 C 6.378834 8.546127 4.250992 3.510431 7.362586 25 C 5.547815 7.735204 2.869658 4.834082 6.661035 26 C 3.987750 4.264528 4.440456 11.389592 4.582989 27 C 4.332522 4.299988 5.227953 11.612542 4.652981 28 C 5.402580 4.840033 6.576725 12.943877 5.477675 29 C 6.096985 5.319723 7.230972 14.001161 6.166664 30 C 5.857409 5.287003 6.687476 13.824783 6.113170 31 C 4.870279 4.779168 5.350013 12.580561 5.370575 32 H 2.098774 2.151100 6.358167 9.699306 1.080449 33 H 3.230766 2.148938 6.126416 12.281202 3.148186 34 H 3.150504 4.899661 2.014177 8.194378 4.260274 35 H 5.106709 6.113584 3.321533 10.946372 6.145230 36 H 6.940913 8.957834 3.350043 7.703747 8.247779 37 H 6.925712 9.130296 4.066798 5.637160 8.143811 38 H 8.114099 10.352559 5.836260 3.484154 9.172024 39 H 6.637090 8.692210 4.894429 3.489060 7.496899 40 H 5.131420 7.207556 2.519780 5.651058 6.214318 41 H 4.121591 4.356225 4.998770 10.840696 4.443326 42 H 7.034661 6.027892 8.306537 15.012986 6.976952 43 H 6.654324 5.975682 7.432192 14.712749 6.891127 44 H 3.260157 3.978141 4.038426 10.910293 4.128315 45 H 2.507682 4.192817 2.725443 9.139206 3.744962 46 H 5.566472 6.846304 2.972454 9.619729 6.560271 47 H 6.612984 7.848082 3.467482 10.531989 7.687564 48 H 6.029054 6.828491 4.172812 11.314982 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956352 2.519632 1.506445 2.483365 17 C 7.213131 4.762216 4.813495 3.913986 4.678850 18 C 6.667165 4.353035 4.272873 3.670876 4.347063 19 C 10.385681 8.933506 8.946997 8.926930 9.259635 20 C 7.386334 5.330575 5.292677 4.938318 5.478914 21 C 8.372716 6.360329 6.527322 6.144205 6.769035 22 C 9.256055 7.441146 7.598468 7.344075 7.883142 23 C 9.257048 7.635326 7.636888 7.540431 7.922625 24 C 8.374760 6.804533 6.617276 6.602956 6.862165 25 C 7.393694 5.607243 5.359706 5.239839 5.551401 26 C 3.205039 2.505160 1.524030 2.531367 3.009601 27 C 3.569666 3.563510 2.535950 3.625587 3.681190 28 C 4.204108 4.693594 3.806596 4.771749 4.692898 29 C 4.523416 5.049163 4.346903 5.122644 5.146819 30 C 4.235861 4.365413 3.842878 4.415225 4.688500 31 C 3.582365 3.090257 2.554042 3.111854 3.648932 32 H 3.129744 4.454817 5.178717 6.607733 7.554657 33 H 1.081590 2.861299 3.526449 4.816833 5.837200 34 H 4.286247 2.623743 1.931510 2.535161 3.104359 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138279 5.720034 5.871752 4.950026 5.679498 37 H 8.608149 6.503351 6.806554 6.303175 7.046141 38 H 10.094330 8.299883 8.557981 8.275948 8.865308 39 H 8.629156 7.271580 6.968786 7.084551 7.205254 40 H 6.840852 5.127847 4.648334 4.614640 4.772325 41 H 3.862404 3.811517 2.736678 3.877045 3.824733 42 H 5.346665 6.093769 5.429759 6.175058 6.117194 43 H 4.899805 5.042317 4.687669 5.084943 5.405495 44 H 2.747933 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091653 2.179216 2.761389 4.184374 46 H 5.982369 4.193080 2.765704 2.163124 1.091755 47 H 6.787214 4.713366 3.502533 2.171119 1.092226 48 H 5.787525 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763763 10.335501 6.785590 27 C 4.890112 7.258677 6.596398 10.621769 7.433172 28 C 6.140459 8.542989 7.946294 11.971170 8.814872 29 C 6.575291 8.973359 8.565770 12.989017 9.583415 30 C 5.852853 8.173779 7.947287 12.763685 9.096320 31 C 4.503860 6.807996 6.584597 11.500510 7.753970 32 H 6.773954 7.998820 7.095081 8.946399 7.191448 33 H 5.693391 7.603801 7.196350 11.290243 8.066538 34 H 2.520434 4.276879 3.260452 7.141402 3.854668 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737756 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671213 3.405930 39 H 6.184769 5.878039 4.636286 2.673148 3.405366 40 H 3.773059 4.023582 2.683426 4.600162 2.149240 41 H 4.929687 7.190511 6.351825 9.893571 7.003713 42 H 7.640946 10.040320 9.644300 14.015374 10.657398 43 H 6.484590 8.710030 8.627452 13.633673 9.850297 44 H 3.350855 5.077157 4.945561 9.820712 6.065263 45 H 2.564659 3.917634 3.498756 8.054200 4.423635 46 H 2.756094 4.794453 4.178840 8.560502 5.074244 47 H 2.696591 4.495726 4.397932 9.428065 5.583094 48 H 3.437421 5.712131 5.401738 10.235169 6.524644 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093790 9.061957 7.971360 6.754726 27 C 8.751029 9.672309 9.444915 8.241363 7.146398 28 C 10.132829 11.058625 10.814646 9.593379 8.518178 29 C 10.859759 11.884552 11.769892 10.607420 9.452313 30 C 10.304333 11.425938 11.472127 10.405692 9.165777 31 C 8.940046 10.082327 10.183050 9.164749 7.896087 32 H 7.982295 8.432863 8.146315 7.365728 6.854271 33 H 9.077829 10.047908 10.109706 9.213156 8.150503 34 H 5.174320 6.057495 5.889045 4.773834 3.597132 35 H 6.796319 8.068479 8.396097 7.547151 6.170819 36 H 2.925986 4.245392 5.259719 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343129 9.149840 8.788603 7.530011 6.536114 42 H 11.939420 12.954798 12.814473 11.632906 10.497717 43 H 11.007512 12.181125 12.313525 11.296706 10.024915 44 H 7.008696 8.169672 8.492687 7.736784 6.502442 45 H 5.355998 6.449637 6.740546 6.029445 4.845822 46 H 6.431657 7.417012 7.286541 6.129609 4.898089 47 H 6.784145 7.936648 8.077195 7.109231 5.797283 48 H 7.829246 8.930226 8.921019 7.809527 6.527328 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554550 5.485326 6.280375 7.059684 7.113796 33 H 3.026876 3.487289 3.855202 3.856298 3.435119 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287996 8.332392 9.610022 10.006613 9.160413 37 H 8.325720 9.172178 10.535256 11.145500 10.466504 38 H 10.066372 10.689639 12.075835 12.870028 12.364828 39 H 8.212243 8.300851 9.605828 10.714751 10.652791 40 H 5.947419 6.223836 7.576540 8.563053 8.369562 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019817 45 H 3.456556 4.470872 5.687098 6.109394 5.412457 46 H 3.350326 3.701520 4.811674 5.527906 5.299258 47 H 4.010481 4.736433 5.665494 5.999399 5.443902 48 H 2.669619 3.181067 3.946564 4.291778 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409402 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886842 4.869233 0.000000 35 H 2.792341 7.124761 4.744675 3.536192 0.000000 36 H 7.799157 8.818202 8.532618 5.316181 5.198979 37 H 9.084520 8.445295 9.245023 5.701586 6.801166 38 H 11.008116 9.197426 10.888870 7.080193 8.937885 39 H 9.483493 7.405248 9.496122 5.052336 8.091734 40 H 7.155465 6.468713 7.561440 2.809085 5.629088 41 H 3.371487 5.128944 4.060097 3.180577 4.515075 42 H 3.388359 7.822340 4.617695 6.935595 6.025900 43 H 2.133850 7.911382 3.967270 6.558013 4.529554 44 H 2.788526 5.163078 2.713086 3.618783 2.592109 45 H 4.095022 4.590953 3.806557 2.511057 3.091579 46 H 4.293508 7.293230 6.157302 2.655539 3.062373 47 H 4.447099 8.529562 6.765451 3.931338 2.517695 48 H 3.119441 7.773444 5.643892 3.749570 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877231 10.190188 7.484672 5.566164 42 H 11.068924 12.228634 13.944420 11.701682 9.589295 43 H 9.644344 11.083473 13.086462 11.598458 9.273424 44 H 5.964880 7.004251 8.971394 8.267016 6.075211 45 H 4.825017 5.460601 7.270239 6.604246 4.538312 46 H 5.807130 6.867421 8.445333 6.357603 4.010991 47 H 5.388787 6.974135 8.871877 7.525347 5.128727 48 H 6.710644 8.108240 9.922751 8.076019 5.683268 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550988 7.164390 6.059835 1.779223 0.000000 46 H 3.530336 6.492394 6.135799 4.755698 4.369866 47 H 4.901908 6.921626 6.028561 4.926376 4.844848 48 H 3.519746 5.195810 4.634681 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925335957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000032 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2914 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2427 2170. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000129 -0.000004284 -0.000002075 2 9 -0.000001197 -0.000001803 -0.000000509 3 9 0.000001893 0.000004346 0.000001555 4 8 0.000000774 0.000001274 0.000000370 5 7 -0.000002858 0.000001077 0.000001498 6 7 -0.000002849 0.000001894 0.000001822 7 7 -0.000004110 0.000003082 0.000002923 8 7 0.000000817 -0.000001340 -0.000000631 9 7 0.000001234 0.000001544 0.000000416 10 6 -0.000003791 0.000003258 0.000002709 11 6 -0.000003376 0.000001905 0.000001975 12 6 -0.000001866 -0.000000379 0.000000397 13 6 -0.000000062 -0.000000059 0.000000035 14 6 0.000000958 -0.000001526 -0.000001121 15 6 0.000002825 -0.000001123 -0.000001407 16 6 0.000000632 -0.000002261 -0.000001232 17 6 0.000000084 -0.000003943 -0.000001909 18 6 0.000000476 -0.000002191 -0.000001436 19 6 0.000000836 0.000000999 -0.000000111 20 6 0.000000530 -0.000001425 -0.000000848 21 6 -0.000000152 -0.000002238 -0.000001117 22 6 0.000000096 -0.000001514 -0.000000793 23 6 0.000001053 0.000000023 -0.000000144 24 6 0.000001605 0.000000918 0.000000087 25 6 0.000001444 0.000000146 -0.000000373 26 6 0.000000247 0.000000639 0.000000264 27 6 0.000001116 0.000002194 0.000000716 28 6 0.000001219 0.000002786 0.000001012 29 6 0.000000626 0.000001863 0.000000720 30 6 -0.000000199 0.000000298 0.000000193 31 6 -0.000000467 -0.000000212 -0.000000075 32 1 -0.000004050 0.000004154 0.000003300 33 1 -0.000003529 0.000001358 0.000001709 34 1 0.000000642 0.000000845 0.000000229 35 1 0.000000291 -0.000002412 -0.000001329 36 1 -0.000000271 -0.000004854 -0.000002338 37 1 -0.000000881 -0.000003457 -0.000001418 38 1 -0.000000586 -0.000002087 -0.000000856 39 1 0.000002293 0.000002161 0.000000326 40 1 0.000002035 0.000000757 -0.000000250 41 1 0.000001479 0.000003019 0.000001024 42 1 0.000000734 0.000002362 0.000000945 43 1 -0.000000709 -0.000000505 -0.000000020 44 1 -0.000002693 -0.000001208 0.000000137 45 1 -0.000002183 -0.000000887 0.000000346 46 1 0.000003440 -0.000000200 -0.000001159 47 1 0.000003478 -0.000002244 -0.000002191 48 1 0.000003102 -0.000000747 -0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004854 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000058 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= -5.91D-12 DEPred=-3.51D-11 R= 1.68D-01 Trust test= 1.68D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-6.64891076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57495 0.42505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 0.00000 -0.00000 0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 0.00000 -0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.258875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963177 7.935141 6.652496 2 9 0 -2.032115 10.792593 2.892847 3 9 0 2.331518 9.568303 -0.072472 4 8 0 1.107679 8.410872 4.417642 5 7 0 1.139613 11.153847 5.063909 6 7 0 2.169616 10.877887 5.888355 7 7 0 2.736003 12.511836 4.433116 8 7 0 -0.479092 7.355692 6.488460 9 7 0 3.707063 4.240214 12.055750 10 6 0 3.099856 11.716696 5.474158 11 6 0 1.497566 12.123461 4.200614 12 6 0 -0.086608 10.387376 5.130830 13 6 0 -0.046796 9.169955 4.171859 14 6 0 -1.327765 8.298847 4.358223 15 6 0 -1.293972 7.069441 3.440507 16 6 0 -1.458099 7.853044 5.791279 17 6 0 -2.195141 7.250771 8.028167 18 6 0 -0.874524 7.014094 7.766935 19 6 0 2.935998 4.712683 11.333167 20 6 0 0.108772 6.431315 8.698232 21 6 0 -0.140793 6.387416 10.075634 22 6 0 0.780803 5.822366 10.942783 23 6 0 1.975723 5.298472 10.436284 24 6 0 2.241166 5.346157 9.063901 25 6 0 1.310413 5.910271 8.204085 26 6 0 0.049443 9.668488 2.734893 27 6 0 1.164446 9.370392 1.952905 28 6 0 1.249233 9.868025 0.661420 29 6 0 0.262425 10.663492 0.101320 30 6 0 -0.854616 10.967674 0.872867 31 6 0 -0.938849 10.468379 2.161518 32 1 0 4.072637 11.761325 5.942212 33 1 0 0.829896 12.506550 3.440814 34 1 0 1.008736 8.009106 5.298364 35 1 0 -2.196732 8.914577 4.111031 36 1 0 -2.751942 7.043109 8.929613 37 1 0 -1.053450 6.814223 10.477917 38 1 0 0.587591 5.791355 12.009054 39 1 0 3.170287 4.940237 8.680046 40 1 0 1.505453 5.945632 7.138544 41 1 0 1.961420 8.760565 2.358335 42 1 0 0.373057 11.032155 -0.911271 43 1 0 -1.659540 11.585422 0.492346 44 1 0 -0.930258 11.037345 4.891368 45 1 0 -0.179701 10.045037 6.163228 46 1 0 -0.401054 6.477161 3.649865 47 1 0 -2.177333 6.448405 3.604662 48 1 0 -1.274216 7.375604 2.392146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813198 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668272 4.225625 4.795681 0.000000 5 N 5.451290 3.860554 5.506087 2.818260 0.000000 6 N 5.965671 5.160901 6.105136 3.062167 1.347877 7 N 7.638877 5.297469 5.397066 4.412435 2.188721 8 N 2.556041 5.210816 7.472684 2.814167 4.367554 9 N 9.345573 12.642414 13.318200 9.082504 10.162478 10 C 7.242169 5.818442 5.997587 4.001683 2.080302 11 C 6.591812 3.992508 5.048126 3.739309 1.346685 12 C 4.074749 2.992954 5.795910 2.416925 1.447609 13 C 4.022885 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976946 5.884975 2.438743 3.838876 15 C 3.721902 3.834925 5.632896 2.919274 5.023957 16 C 1.735999 4.167895 7.189359 2.963321 4.262918 17 C 1.717763 6.240400 9.564619 5.028950 5.928018 18 C 2.540231 6.274855 8.846411 4.134958 5.338600 19 C 8.191042 11.527639 12.410924 8.052567 9.166198 20 C 3.985398 7.570115 9.576354 4.820779 6.047582 21 C 4.698848 8.635689 10.918536 6.137258 7.033896 22 C 6.073530 9.870012 11.737658 7.027423 7.944469 23 C 6.757352 10.156357 11.348657 6.831148 7.990426 24 C 6.293083 9.273969 10.065188 5.680228 7.137409 25 C 4.977057 7.951026 9.106330 4.542164 6.114324 26 C 5.237173 2.370959 3.619282 2.352255 2.969693 27 C 6.417427 3.622727 2.345928 2.645530 3.586038 28 C 7.574525 4.074474 1.341556 4.031443 4.587730 29 C 7.795276 3.615827 2.347506 4.941598 5.063319 30 C 6.859038 2.344670 3.606016 4.790957 4.645045 31 C 5.539322 1.354691 4.061545 3.675828 3.635071 32 H 8.040328 6.892393 6.634552 4.726608 3.121391 33 H 6.752784 3.380684 4.819890 4.219707 2.135455 34 H 4.197051 4.772953 5.746889 0.973076 3.156183 35 H 2.829449 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142781 10.642166 6.093056 6.854636 37 H 4.420108 8.620818 11.417253 6.629230 7.276904 38 H 6.774694 10.722895 12.777711 8.047478 8.791819 39 H 7.120378 9.736875 9.936252 5.870924 7.470544 40 H 4.915591 7.350739 8.112021 3.693094 5.618136 41 H 6.585803 4.512557 2.588095 2.256525 3.704496 42 H 8.827941 4.507057 2.584959 5.983988 6.025379 43 H 7.278150 2.555346 4.507364 5.757015 5.377797 44 H 4.105849 2.295230 6.118576 3.357970 2.080315 45 H 3.526866 3.832189 6.739247 2.715679 2.044150 46 H 4.207847 4.675081 5.556789 2.570019 5.122944 47 H 3.480981 4.404513 6.601880 3.911971 5.939083 48 H 4.616953 3.535664 4.887084 3.293606 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447655 6.414600 0.000000 9 N 9.190169 11.290139 7.630519 0.000000 10 C 1.319282 1.359562 5.732018 9.979170 0.000000 11 C 2.202630 1.318566 5.645621 11.345952 2.086793 12 C 2.430019 3.601009 3.344893 10.006701 3.469656 13 C 3.282663 4.356650 2.974066 10.027440 4.252445 14 C 4.606997 5.853981 2.479455 10.053552 5.703580 15 C 5.700234 6.844387 3.167962 10.355544 6.711068 16 C 4.724343 6.414004 1.300721 8.886790 5.983588 17 C 6.065135 8.057256 2.307928 7.753767 7.382712 18 C 5.265429 7.373969 1.381142 6.861435 6.570158 19 C 8.260935 10.415253 6.489955 1.157538 9.132963 20 C 5.649291 7.878217 2.466404 5.387165 6.875790 21 C 6.560154 8.810363 3.730928 4.830873 7.750910 22 C 7.282467 9.536645 4.876414 3.507834 8.368213 23 C 7.200772 9.415343 5.083659 2.596174 8.190236 24 C 6.378812 8.546110 4.250992 3.510431 7.362565 25 C 5.547796 7.735191 2.869658 4.834082 6.661019 26 C 3.987744 4.264528 4.440454 11.389588 4.582985 27 C 4.332514 4.299989 5.227953 11.612541 4.652975 28 C 5.402572 4.840032 6.576725 12.943877 5.477667 29 C 6.096977 5.319720 7.230972 14.001159 6.166656 30 C 5.857403 5.286998 6.687475 13.824779 6.113163 31 C 4.870274 4.779164 5.350011 12.580555 5.370570 32 H 2.098774 2.151100 6.358162 9.699284 1.080449 33 H 3.230766 2.148938 6.126412 12.281185 3.148186 34 H 3.150498 4.899662 2.014177 8.194375 4.260271 35 H 5.106708 6.113583 3.321533 10.946371 6.145229 36 H 6.940930 8.957846 3.350043 7.703746 8.247795 37 H 6.925719 9.130299 4.066798 5.637159 8.143818 38 H 8.114096 10.352554 5.836259 3.484154 9.172022 39 H 6.637060 8.692188 4.894429 3.489060 7.496870 40 H 5.131396 7.207541 2.519781 5.651058 6.214297 41 H 4.121582 4.356229 4.998770 10.840697 4.443321 42 H 7.034653 6.027888 8.306537 15.012984 6.976943 43 H 6.654319 5.975676 7.432190 14.712743 6.891120 44 H 3.260158 3.978140 4.038418 10.910275 4.128315 45 H 2.507685 4.192817 2.725434 9.139187 3.744964 46 H 5.566468 6.846306 2.972462 9.619744 6.560270 47 H 6.612982 7.848083 3.467489 10.532004 7.687563 48 H 6.029050 6.828491 4.172817 11.314993 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823536 3.914539 2.549997 1.534531 0.000000 16 C 5.431633 2.956352 2.519633 1.506445 2.483365 17 C 7.213138 4.762222 4.813497 3.913986 4.678847 18 C 6.667165 4.353032 4.272872 3.670876 4.347065 19 C 10.385664 8.933491 8.946992 8.926930 9.259645 20 C 7.386329 5.330568 5.292674 4.938319 5.478920 21 C 8.372712 6.360323 6.527321 6.144205 6.769039 22 C 9.256046 7.441137 7.598466 7.344075 7.883148 23 C 9.257035 7.635312 7.636883 7.540432 7.922634 24 C 8.374745 6.804518 6.617271 6.602958 6.862177 25 C 7.393682 5.607230 5.359702 5.239841 5.551411 26 C 3.205042 2.505160 1.524030 2.531367 3.009601 27 C 3.569672 3.563510 2.535950 3.625587 3.681189 28 C 4.204112 4.693594 3.806596 4.771749 4.692898 29 C 4.523417 5.049162 4.346903 5.122644 5.146819 30 C 4.235860 4.365413 3.842879 4.415226 4.688500 31 C 3.582364 3.090257 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178714 6.607732 7.554654 33 H 1.081590 2.861299 3.526454 4.816835 5.837206 34 H 4.286249 2.623740 1.931510 2.535163 3.104362 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138288 5.720042 5.871755 4.950026 5.679494 37 H 8.608148 6.503348 6.806554 6.303174 7.046142 38 H 10.094323 8.299874 8.557979 8.275948 8.865313 39 H 8.629137 7.271562 6.968779 7.084553 7.205268 40 H 6.840839 5.127832 4.648328 4.614643 4.772337 41 H 3.862412 3.811517 2.736678 3.877045 3.824732 42 H 5.346666 6.093769 5.429759 6.175058 6.117194 43 H 4.899802 5.042317 4.687669 5.084944 5.405495 44 H 2.747931 1.091580 2.187542 2.818089 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982373 4.193079 2.765703 2.163124 1.091755 47 H 6.787217 4.713366 3.502532 2.171119 1.092226 48 H 5.787528 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721930 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861349 6.237167 5.763763 10.335497 6.785589 27 C 4.890113 7.258679 6.596399 10.621768 7.433172 28 C 6.140460 8.542990 7.946295 11.971170 8.814872 29 C 6.575292 8.973360 8.565770 12.989015 9.583415 30 C 5.852853 8.173781 7.947286 12.763680 9.096318 31 C 4.503861 6.807998 6.584597 11.500505 7.753968 32 H 6.773956 7.998834 7.095084 8.946379 7.191445 33 H 5.693393 7.603805 7.196349 11.290228 8.066532 34 H 2.520435 4.276882 3.260453 7.141400 3.854668 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737756 2.724222 4.589512 2.159782 38 H 6.862663 5.071583 4.650640 2.671212 3.405930 39 H 6.184770 5.878038 4.636286 2.673148 3.405366 40 H 3.773060 4.023582 2.683426 4.600161 2.149240 41 H 4.929687 7.190513 6.351826 9.893571 7.003714 42 H 7.640946 10.040322 9.644300 14.015372 10.657398 43 H 6.484590 8.710032 8.627452 13.633668 9.850295 44 H 3.350854 5.077162 4.945557 9.820695 6.065254 45 H 2.564660 3.917642 3.498753 8.054182 4.423625 46 H 2.756094 4.794450 4.178844 8.560516 5.074252 47 H 2.696591 4.495720 4.397935 9.428079 5.583101 48 H 3.437422 5.712128 5.401740 10.235180 6.524650 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093789 9.061954 7.971357 6.754724 27 C 8.751030 9.672309 9.444915 8.241362 7.146397 28 C 10.132830 11.058626 10.814646 9.593378 8.518178 29 C 10.859759 11.884551 11.769891 10.607419 9.452312 30 C 10.304331 11.425935 11.472124 10.405689 9.165775 31 C 8.940044 10.082324 10.183046 9.164745 7.896084 32 H 7.982298 8.432860 8.146300 7.365705 6.854253 33 H 9.077823 10.047898 10.109694 9.213143 8.150493 34 H 5.174322 6.057496 5.889043 4.773830 3.597129 35 H 6.796317 8.068477 8.396096 7.547151 6.170820 36 H 2.925986 4.245392 5.259718 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343132 9.149843 8.788604 7.530011 6.536114 42 H 11.939419 12.954797 12.814471 11.632905 10.497717 43 H 11.007509 12.181121 12.313520 11.296703 10.024913 44 H 7.008688 8.169661 8.492672 7.736768 6.502429 45 H 5.355990 6.449626 6.740530 6.029426 4.845805 46 H 6.431664 7.417021 7.286554 6.129624 4.898102 47 H 6.784150 7.936656 8.077208 7.109246 5.797297 48 H 7.829250 8.930232 8.921028 7.809538 6.527338 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485318 6.280364 7.059673 7.113787 33 H 3.026884 3.487303 3.855216 3.856308 3.435123 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287999 8.332394 9.610024 10.006615 9.160416 37 H 8.325720 9.172180 10.535258 11.145500 10.466502 38 H 10.066371 10.689640 12.075836 12.870027 12.364825 39 H 8.212238 8.300849 9.605826 10.714749 10.652787 40 H 5.947416 6.223834 7.576540 8.563052 8.369560 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975058 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350326 3.701519 4.811674 5.527906 5.299259 47 H 4.010481 4.736433 5.665494 5.999399 5.443903 48 H 2.669618 3.181067 3.946564 4.291778 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409396 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886838 4.869237 0.000000 35 H 2.792341 7.124760 4.744675 3.536193 0.000000 36 H 7.799159 8.818221 8.532623 5.316185 5.198979 37 H 9.084518 8.445306 9.245019 5.701589 6.801163 38 H 11.008112 9.197427 10.888860 7.080194 8.937883 39 H 9.483489 7.405215 9.496108 5.052330 8.091735 40 H 7.155462 6.468689 7.561430 2.809078 5.629089 41 H 3.371488 5.128935 4.060112 3.180577 4.515075 42 H 3.388359 7.822328 4.617704 6.935595 6.025900 43 H 2.133850 7.911374 3.967270 6.558013 4.529555 44 H 2.788526 5.163079 2.713082 3.618780 2.592108 45 H 4.095022 4.590956 3.806556 2.511053 3.091581 46 H 4.293509 7.293227 6.157310 2.655543 3.062373 47 H 4.447100 8.529560 6.765456 3.931342 2.517695 48 H 3.119442 7.773439 5.643899 3.749573 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267233 8.877235 10.190191 7.484671 5.566162 42 H 11.068926 12.228633 13.944419 11.701680 9.589294 43 H 9.644346 11.083470 13.086457 11.598454 9.273422 44 H 5.964887 7.004245 8.971384 8.266999 6.075198 45 H 4.825027 5.460598 7.270229 6.604224 4.538294 46 H 5.807126 6.867425 8.445342 6.357620 4.011006 47 H 5.388780 6.974136 8.871884 7.525366 5.128744 48 H 6.710641 8.108241 9.922756 8.076033 5.683280 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947208 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530335 6.492394 6.135800 4.755698 4.369866 47 H 4.901907 6.921626 6.028562 4.926375 4.844849 48 H 3.519745 5.195810 4.634682 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926737774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2281 2084. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2398 624. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 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 0.000000157 -0.000004256 -0.000002126 2 9 -0.000001139 -0.000001838 -0.000000552 3 9 0.000001980 0.000004336 0.000001508 4 8 0.000000712 0.000001260 0.000000418 5 7 -0.000002930 0.000001132 0.000001389 6 7 -0.000003022 0.000002023 0.000001897 7 7 -0.000004025 0.000003153 0.000002764 8 7 0.000000679 -0.000001290 -0.000001073 9 7 0.000001155 0.000001535 0.000000331 10 6 -0.000003638 0.000003241 0.000002832 11 6 -0.000003536 0.000001696 0.000002001 12 6 -0.000001955 -0.000000391 0.000000436 13 6 -0.000000054 0.000000120 -0.000000007 14 6 0.000000920 -0.000001553 -0.000000964 15 6 0.000002840 -0.000001162 -0.000001457 16 6 0.000000527 -0.000002210 -0.000001316 17 6 -0.000000076 -0.000003838 -0.000001871 18 6 0.000000426 -0.000002275 -0.000001154 19 6 0.000001131 0.000000867 0.000000176 20 6 0.000000610 -0.000001441 -0.000000908 21 6 -0.000000141 -0.000002248 -0.000000972 22 6 0.000000049 -0.000001489 -0.000000759 23 6 0.000000863 0.000000112 -0.000000242 24 6 0.000001592 0.000000909 -0.000000012 25 6 0.000001514 0.000000118 -0.000000398 26 6 0.000000212 0.000000653 0.000000233 27 6 0.000001001 0.000002238 0.000000831 28 6 0.000001151 0.000002826 0.000001005 29 6 0.000000588 0.000001873 0.000000721 30 6 -0.000000208 0.000000254 0.000000247 31 6 -0.000000351 -0.000000301 -0.000000010 32 1 -0.000004027 0.000004193 0.000003332 33 1 -0.000003439 0.000001299 0.000001738 34 1 0.000000713 0.000000841 0.000000189 35 1 0.000000343 -0.000002467 -0.000001304 36 1 -0.000000270 -0.000004853 -0.000002284 37 1 -0.000000915 -0.000003415 -0.000001413 38 1 -0.000000577 -0.000002078 -0.000000863 39 1 0.000002315 0.000002121 0.000000314 40 1 0.000002028 0.000000754 -0.000000295 41 1 0.000001508 0.000003030 0.000001022 42 1 0.000000735 0.000002354 0.000000935 43 1 -0.000000718 -0.000000521 -0.000000039 44 1 -0.000002564 -0.000001276 0.000000187 45 1 -0.000002154 -0.000000819 0.000000229 46 1 0.000003407 -0.000000193 -0.000001178 47 1 0.000003482 -0.000002256 -0.000002203 48 1 0.000003102 -0.000000769 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004853 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000041 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= -1.73D-11 DEPred=-1.26D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.47789862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 -0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 -0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 -0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 -0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 -0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 -0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 -0.00000 0.00000 0.00000 0.00000 3.12152 D3 0.00741 -0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18402 -0.00000 0.00000 0.00001 0.00001 1.18404 D6 -0.93947 0.00000 0.00000 0.00001 0.00001 -0.93945 D7 -3.03589 -0.00000 0.00000 0.00001 0.00001 -3.03587 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 0.00000 -0.00000 -0.00000 -0.00954 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -3.07451 -0.00000 0.00000 0.00000 0.00000 -3.07450 D13 0.07309 -0.00000 0.00000 0.00000 0.00000 0.07309 D14 -1.58499 -0.00000 0.00000 -0.00001 -0.00001 -1.58500 D15 2.56041 -0.00000 0.00000 -0.00002 -0.00002 2.56039 D16 0.50612 -0.00000 0.00000 -0.00001 -0.00001 0.50611 D17 1.47266 -0.00000 0.00000 -0.00002 -0.00002 1.47264 D18 -0.66513 -0.00000 0.00000 -0.00002 -0.00002 -0.66515 D19 -2.71942 -0.00000 0.00000 -0.00002 -0.00002 -2.71944 D20 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00356 D21 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13675 0.00000 0.00000 0.00000 0.00000 -3.13675 D24 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D25 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D26 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D27 -3.12796 0.00000 0.00000 -0.00000 -0.00000 -3.12797 D28 0.01204 -0.00000 0.00000 -0.00000 -0.00000 0.01204 D29 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D30 0.92731 -0.00000 0.00000 -0.00001 -0.00001 0.92731 D31 3.05655 0.00000 0.00000 -0.00001 -0.00001 3.05654 D32 -1.11111 -0.00000 0.00000 -0.00001 -0.00001 -1.11111 D33 3.05129 -0.00000 0.00000 -0.00000 -0.00000 3.05129 D34 -1.10266 0.00000 0.00000 -0.00000 -0.00000 -1.10266 D35 1.01287 -0.00000 0.00000 -0.00000 -0.00000 1.01287 D36 -1.12671 -0.00000 0.00000 -0.00000 -0.00000 -1.12671 D37 1.00253 0.00000 0.00000 -0.00000 -0.00000 1.00252 D38 3.11806 -0.00000 0.00000 -0.00000 -0.00000 3.11805 D39 -0.99907 -0.00000 0.00000 -0.00000 -0.00000 -0.99908 D40 1.12396 -0.00000 0.00000 -0.00000 -0.00000 1.12396 D41 -3.09484 -0.00000 0.00000 -0.00000 -0.00000 -3.09484 D42 -3.11886 -0.00000 0.00000 -0.00000 -0.00000 -3.11886 D43 -0.99582 -0.00000 0.00000 -0.00000 -0.00000 -0.99583 D44 1.06856 -0.00000 0.00000 -0.00000 -0.00000 1.06856 D45 1.06098 -0.00000 0.00000 -0.00000 -0.00000 1.06098 D46 -3.09917 -0.00000 0.00000 -0.00000 -0.00000 -3.09918 D47 -1.03479 -0.00000 0.00000 -0.00000 -0.00000 -1.03479 D48 -0.02885 -0.00000 0.00000 -0.00000 -0.00000 -0.02885 D49 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D50 2.04105 0.00000 0.00000 -0.00000 -0.00000 2.04105 D51 -1.06463 0.00000 0.00000 0.00000 0.00000 -1.06463 D52 -2.12896 -0.00000 0.00000 -0.00000 -0.00000 -2.12896 D53 1.04855 -0.00000 0.00000 0.00000 0.00000 1.04855 D54 1.01112 0.00000 0.00000 0.00000 0.00000 1.01112 D55 3.10624 0.00000 0.00000 0.00000 0.00000 3.10624 D56 -1.08155 0.00000 0.00000 0.00000 0.00000 -1.08155 D57 -1.12194 -0.00000 0.00000 0.00000 0.00000 -1.12194 D58 0.97318 0.00000 0.00000 0.00000 0.00000 0.97318 D59 3.06858 0.00000 0.00000 0.00000 0.00000 3.06858 D60 3.09275 -0.00000 0.00000 0.00000 0.00000 3.09275 D61 -1.09531 -0.00000 0.00000 0.00000 0.00000 -1.09531 D62 1.00008 -0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.35205 -0.00000 0.00000 -0.00003 -0.00003 2.35201 D64 -0.81073 -0.00000 0.00000 -0.00003 -0.00003 -0.81076 D65 -1.79303 -0.00000 0.00000 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0.00919 D84 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11464 -0.00000 0.00000 -0.00000 -0.00000 -3.11464 D88 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D89 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D90 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D92 -3.12978 -0.00000 0.00000 -0.00000 -0.00000 -3.12979 D93 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D94 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D95 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D96 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000027 0.000004 NO Predicted change in Energy=-1.314199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963161 7.935189 6.652516 2 9 0 -2.032124 10.792575 2.892830 3 9 0 2.331531 9.568302 -0.072464 4 8 0 1.107685 8.410894 4.417656 5 7 0 1.139596 11.153869 5.063906 6 7 0 2.169587 10.877931 5.888375 7 7 0 2.735992 12.511851 4.433109 8 7 0 -0.479090 7.355689 6.488462 9 7 0 3.707052 4.240151 12.055728 10 6 0 3.099830 11.716735 5.474176 11 6 0 1.497560 12.123466 4.200596 12 6 0 -0.086622 10.387393 5.130823 13 6 0 -0.046796 9.169965 4.171862 14 6 0 -1.327759 8.298848 4.358227 15 6 0 -1.293953 7.069436 3.440520 16 6 0 -1.458093 7.853055 5.791286 17 6 0 -2.195127 7.250815 8.028185 18 6 0 -0.874517 7.014108 7.766943 19 6 0 2.935991 4.712634 11.333150 20 6 0 0.108775 6.431313 8.698234 21 6 0 -0.140781 6.387420 10.075638 22 6 0 0.780812 5.822354 10.942781 23 6 0 1.975719 5.298439 10.436274 24 6 0 2.241153 5.346119 9.063889 25 6 0 1.310403 5.910248 8.204079 26 6 0 0.049444 9.668486 2.734892 27 6 0 1.164453 9.370394 1.952910 28 6 0 1.249240 9.868019 0.661422 29 6 0 0.262428 10.663474 0.101312 30 6 0 -0.854618 10.967651 0.872853 31 6 0 -0.938852 10.468365 2.161507 32 1 0 4.072603 11.761379 5.942245 33 1 0 0.829901 12.506535 3.440776 34 1 0 1.008736 8.009123 5.298375 35 1 0 -2.196730 8.914570 4.111027 36 1 0 -2.751925 7.043170 8.929637 37 1 0 -1.053427 6.814243 10.477927 38 1 0 0.587607 5.791348 12.009053 39 1 0 3.170264 4.940182 8.680027 40 1 0 1.505436 5.945604 7.138536 41 1 0 1.961431 8.760578 2.358348 42 1 0 0.373061 11.032131 -0.911281 43 1 0 -1.659547 11.585389 0.492324 44 1 0 -0.930274 11.037355 4.891350 45 1 0 -0.179720 10.045062 6.163223 46 1 0 -0.401032 6.477164 3.649886 47 1 0 -2.177310 6.448395 3.604676 48 1 0 -1.274195 7.375592 2.392157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813182 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668263 4.225624 4.795682 0.000000 5 N 5.451256 3.860558 5.506091 2.818257 0.000000 6 N 5.965630 5.160906 6.105159 3.062176 1.347877 7 N 7.638844 5.297480 5.397060 4.412422 2.188721 8 N 2.556041 5.210822 7.472683 2.814169 4.367571 9 N 9.345574 12.642433 13.318194 9.082508 10.162525 10 C 7.242129 5.818451 5.997605 4.001683 2.080302 11 C 6.591783 3.992517 5.048110 3.739293 1.346685 12 C 4.074719 2.992952 5.795909 2.416925 1.447609 13 C 4.022872 2.865364 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884976 2.438744 3.838876 15 C 3.721922 3.834922 5.632896 2.919275 5.023957 16 C 1.735999 4.167893 7.189359 2.963319 4.262915 17 C 1.717763 6.240393 9.564617 5.028943 5.927998 18 C 2.540230 6.274858 8.846408 4.134955 5.338603 19 C 8.191043 11.527656 12.410919 8.052570 9.166241 20 C 3.985398 7.570123 9.576350 4.820779 6.047600 21 C 4.698849 8.635699 10.918531 6.137253 7.033908 22 C 6.073530 9.870026 11.737652 7.027420 7.944491 23 C 6.757352 10.156372 11.348652 6.831151 7.990463 24 C 6.293083 9.273983 10.065185 5.680236 7.137455 25 C 4.977056 7.951036 9.106329 4.542172 6.114362 26 C 5.237164 2.370959 3.619282 2.352255 2.969697 27 C 6.417422 3.622727 2.345928 2.645531 3.586042 28 C 7.574521 4.074474 1.341556 4.031444 4.587734 29 C 7.795270 3.615827 2.347506 4.941599 5.063324 30 C 6.859030 2.344670 3.606016 4.790957 4.645050 31 C 5.539311 1.354691 4.061545 3.675828 3.635076 32 H 8.040285 6.892402 6.634580 4.726613 3.121391 33 H 6.752762 3.380694 4.819851 4.219685 2.135455 34 H 4.197039 4.772953 5.746889 0.973076 3.156189 35 H 2.829446 2.244550 6.199525 3.356615 4.129589 36 H 2.454710 7.142772 10.642163 6.093048 6.854609 37 H 4.420110 8.620828 11.417247 6.629222 7.276904 38 H 6.774695 10.722909 12.777704 8.047473 8.791837 39 H 7.120377 9.736889 9.936251 5.870936 7.470600 40 H 4.915590 7.350747 8.112022 3.693108 5.618181 41 H 6.585800 4.512556 2.588095 2.256527 3.704498 42 H 8.827936 4.507057 2.584959 5.983989 6.025384 43 H 7.278141 2.555346 4.507364 5.757015 5.377803 44 H 4.105821 2.295228 6.118573 3.357970 2.080315 45 H 3.526828 3.832185 6.739249 2.715681 2.044149 46 H 4.207866 4.675079 5.556790 2.570021 5.122944 47 H 3.481013 4.404510 6.601880 3.911973 5.939083 48 H 4.616970 3.535661 4.887084 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447671 6.414610 0.000000 9 N 9.190221 11.290186 7.630518 0.000000 10 C 1.319282 1.359561 5.732030 9.979221 0.000000 11 C 2.202630 1.318566 5.645633 11.345996 2.086793 12 C 2.430018 3.601009 3.344914 10.006741 3.469656 13 C 3.282670 4.356645 2.974073 10.027452 4.252448 14 C 4.607000 5.853979 2.479453 10.053550 5.703581 15 C 5.700240 6.844382 3.167947 10.355516 6.711071 16 C 4.724337 6.413998 1.300721 8.886790 5.983581 17 C 6.065104 8.057233 2.307928 7.753768 7.382681 18 C 5.265426 7.373967 1.381142 6.861435 6.570153 19 C 8.260983 10.415294 6.489955 1.157538 9.133009 20 C 5.649306 7.878229 2.466404 5.387166 6.875801 21 C 6.560157 8.810369 3.730929 4.830874 7.750910 22 C 7.282484 9.536662 4.876415 3.507835 8.368226 23 C 7.200812 9.415376 5.083659 2.596174 8.190273 24 C 6.378868 8.546151 4.250990 3.510431 7.362616 25 C 5.547843 7.735223 2.869656 4.834082 6.661059 26 C 3.987758 4.264528 4.440458 11.389596 4.582996 27 C 4.332533 4.299984 5.227953 11.612542 4.652989 28 C 5.402592 4.840031 6.576726 12.943877 5.477685 29 C 6.096995 5.319726 7.230973 14.001163 6.166675 30 C 5.857417 5.287008 6.687478 13.824789 6.113179 31 C 4.870286 4.779172 5.350016 12.580568 5.370583 32 H 2.098775 2.151100 6.358173 9.699339 1.080449 33 H 3.230766 2.148938 6.126424 12.281226 3.148186 34 H 3.150513 4.899658 2.014177 8.194381 4.260278 35 H 5.106709 6.113584 3.321535 10.946374 6.145230 36 H 6.940890 8.957816 3.350043 7.703749 8.247755 37 H 6.925703 9.130293 4.066800 5.637160 8.143801 38 H 8.114104 10.352567 5.836260 3.484154 9.172028 39 H 6.637134 8.692242 4.894427 3.489060 7.496941 40 H 5.131457 7.207579 2.519777 5.651058 6.214350 41 H 4.121602 4.356216 4.998770 10.840694 4.443333 42 H 7.034672 6.027895 8.306538 15.012988 6.976963 43 H 6.654331 5.975690 7.432194 14.712757 6.891137 44 H 3.260155 3.978144 4.038440 10.910321 4.128315 45 H 2.507679 4.192817 2.725460 9.139235 3.744960 46 H 5.566477 6.846298 2.972442 9.619707 6.560272 47 H 6.612986 7.848078 3.467471 10.531967 7.687565 48 H 6.029059 6.828487 4.172805 11.314964 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333021 1.550266 0.000000 14 C 4.757623 2.549382 1.560270 0.000000 15 C 5.823529 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956352 2.519632 1.506445 2.483365 17 C 7.213121 4.762208 4.813491 3.913986 4.678855 18 C 6.667167 4.353040 4.272874 3.670875 4.347059 19 C 10.385704 8.933529 8.947003 8.926928 9.259619 20 C 7.386344 5.330588 5.292680 4.938317 5.478905 21 C 8.372724 6.360339 6.527325 6.144205 6.769028 22 C 9.256068 7.441161 7.598472 7.344075 7.883132 23 C 9.257068 7.635346 7.636894 7.540429 7.922610 24 C 8.374783 6.804557 6.617284 6.602954 6.862148 25 C 7.393713 5.607264 5.359713 5.239836 5.551385 26 C 3.205035 2.505160 1.524030 2.531367 3.009600 27 C 3.569657 3.563510 2.535950 3.625587 3.681189 28 C 4.204100 4.693594 3.806596 4.771749 4.692897 29 C 4.523412 5.049162 4.346903 5.122644 5.146819 30 C 4.235862 4.365412 3.842878 4.415225 4.688498 31 C 3.582366 3.090257 2.554042 3.111853 3.648930 32 H 3.129744 4.454817 5.178720 6.607734 7.554660 33 H 1.081590 2.861300 3.526441 4.816830 5.837192 34 H 4.286244 2.623748 1.931511 2.535158 3.104354 35 H 4.894162 2.767986 2.165905 1.093312 2.160812 36 H 8.138266 5.720023 5.871747 4.950027 5.679505 37 H 8.608151 6.503356 6.806555 6.303176 7.046139 38 H 10.094342 8.299896 8.557984 8.275948 8.865299 39 H 8.629184 7.271607 6.968795 7.084547 7.205233 40 H 6.840872 5.127870 4.648342 4.614636 4.772305 41 H 3.862392 3.811518 2.736678 3.877046 3.824734 42 H 5.346662 6.093768 5.429759 6.175058 6.117194 43 H 4.899809 5.042316 4.687668 5.084943 5.405493 44 H 2.747937 1.091580 2.187542 2.818091 4.240466 45 H 3.314353 1.091654 2.179216 2.761388 4.184373 46 H 5.982362 4.193080 2.765704 2.163124 1.091755 47 H 6.787211 4.713365 3.502533 2.171118 1.092227 48 H 5.787520 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237162 5.763763 10.335505 6.785592 27 C 4.890112 7.258675 6.596397 10.621769 7.433172 28 C 6.140459 8.542987 7.946293 11.971170 8.814871 29 C 6.575291 8.973357 8.565769 12.989019 9.583416 30 C 5.852852 8.173776 7.947287 12.763690 9.096322 31 C 4.503859 6.807993 6.584598 11.500516 7.753973 32 H 6.773949 7.998799 7.095076 8.946427 7.191454 33 H 5.693390 7.603796 7.196354 11.290265 8.066549 34 H 2.520430 4.276872 3.260449 7.141405 3.854667 35 H 2.120299 4.255844 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208476 6.600049 2.934540 37 H 4.817415 2.737756 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671212 3.405930 39 H 6.184768 5.878039 4.636286 2.673148 3.405366 40 H 3.773057 4.023582 2.683425 4.600161 2.149240 41 H 4.929687 7.190509 6.351823 9.893568 7.003711 42 H 7.640946 10.040318 9.644300 14.015375 10.657399 43 H 6.484589 8.710027 8.627453 13.633680 9.850300 44 H 3.350857 5.077153 4.945570 9.820738 6.065279 45 H 2.564658 3.917623 3.498763 8.054228 4.423652 46 H 2.756093 4.794457 4.178834 8.560481 5.074231 47 H 2.696592 4.495735 4.397928 9.428044 5.583083 48 H 3.437421 5.712136 5.401734 10.235153 6.524636 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042894 9.093793 9.061961 7.971365 6.754730 27 C 8.751027 9.672307 9.444915 8.241365 7.146399 28 C 10.132827 11.058624 10.814646 9.593379 8.518178 29 C 10.859760 11.884553 11.769894 10.607422 9.452314 30 C 10.304336 11.425942 11.472132 10.405696 9.165780 31 C 8.940050 10.082332 10.183056 9.164754 7.896091 32 H 7.982291 8.432868 8.146337 7.365761 6.854296 33 H 9.077841 10.047923 10.109725 9.213175 8.150518 34 H 5.174317 6.057493 5.889047 4.773839 3.597137 35 H 6.796322 8.068482 8.396099 7.547151 6.170819 36 H 2.925987 4.245393 5.259720 5.275304 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153993 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343126 9.149837 8.788601 7.530011 6.536114 42 H 11.939420 12.954798 12.814474 11.632907 10.497718 43 H 11.007517 12.181131 12.313530 11.296711 10.024918 44 H 7.008712 8.169692 8.492711 7.736809 6.502464 45 H 5.356011 6.449656 6.740572 6.029475 4.845849 46 H 6.431646 7.416997 7.286522 6.129587 4.898069 47 H 6.784138 7.936636 8.077177 7.109208 5.797263 48 H 7.829239 8.930216 8.921004 7.809509 6.527313 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554559 5.485338 6.280389 7.059698 7.113808 33 H 3.026864 3.487270 3.855182 3.856284 3.435113 34 H 3.200808 3.615168 5.001467 5.883198 5.640055 35 H 2.739971 4.020298 4.968255 5.018360 4.062288 36 H 7.287992 8.332389 9.610020 10.006610 9.160410 37 H 8.325720 9.172176 10.535255 11.145501 10.466507 38 H 10.066374 10.689637 12.075833 12.870029 12.364833 39 H 8.212248 8.300853 9.605829 10.714753 10.652795 40 H 5.947424 6.223839 7.576542 8.563054 8.369564 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975055 4.899992 4.950433 4.019813 45 H 3.456556 4.470873 5.687098 6.109394 5.412455 46 H 3.350326 3.701520 4.811674 5.527906 5.299258 47 H 4.010480 4.736433 5.665494 5.999397 5.443900 48 H 2.669617 3.181066 3.946563 4.291777 3.922655 31 32 33 34 35 31 C 0.000000 32 H 6.409411 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436317 4.886847 4.869227 0.000000 35 H 2.792340 7.124761 4.744676 3.536190 0.000000 36 H 7.799152 8.818174 8.532610 5.316174 5.198979 37 H 9.084524 8.445280 9.245032 5.701580 6.801171 38 H 11.008121 9.197425 10.888885 7.080189 8.937889 39 H 9.483499 7.405296 9.496145 5.052344 8.091733 40 H 7.155468 6.468748 7.561455 2.809095 5.629085 41 H 3.371488 5.128955 4.060075 3.180577 4.515075 42 H 3.388359 7.822355 4.617681 6.935595 6.025900 43 H 2.133850 7.911394 3.967270 6.558013 4.529553 44 H 2.788523 5.163078 2.713093 3.618787 2.592109 45 H 4.095020 4.590951 3.806560 2.511063 3.091577 46 H 4.293508 7.293233 6.157292 2.655534 3.062373 47 H 4.447097 8.529564 6.765446 3.931333 2.517695 48 H 3.119439 7.773449 5.643882 3.749565 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877227 10.190183 7.484674 5.566167 42 H 11.068921 12.228634 13.944421 11.701683 9.589295 43 H 9.644340 11.083477 13.086468 11.598463 9.273426 44 H 5.964872 7.004262 8.971413 8.267044 6.075233 45 H 4.825002 5.460607 7.270255 6.604279 4.538342 46 H 5.807137 6.867415 8.445320 6.357577 4.010967 47 H 5.388799 6.974134 8.871868 7.525320 5.128702 48 H 6.710651 8.108238 9.922743 8.075998 5.683250 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947204 4.492616 0.000000 45 H 4.550989 7.164389 6.059833 1.779224 0.000000 46 H 3.530337 6.492394 6.135798 4.755699 4.369867 47 H 4.901908 6.921625 6.028559 4.926377 4.844847 48 H 3.519745 5.195809 4.634680 4.446657 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924160680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000036 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2026 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000347 -0.000004324 -0.000002093 2 9 -0.000001238 -0.000001770 -0.000000556 3 9 0.000001874 0.000004328 0.000001579 4 8 0.000000730 0.000001329 0.000000314 5 7 -0.000002666 0.000000843 0.000001478 6 7 -0.000002991 0.000001959 0.000001983 7 7 -0.000004182 0.000003363 0.000003051 8 7 0.000000936 -0.000001331 -0.000000463 9 7 0.000001299 0.000001542 0.000000484 10 6 -0.000003735 0.000003001 0.000002429 11 6 -0.000003333 0.000002023 0.000001904 12 6 -0.000002004 -0.000000261 0.000000474 13 6 0.000000061 -0.000000197 0.000000179 14 6 0.000000871 -0.000001451 -0.000001158 15 6 0.000002805 -0.000001175 -0.000001462 16 6 0.000000720 -0.000002184 -0.000001202 17 6 0.000000186 -0.000003962 -0.000001970 18 6 0.000000475 -0.000002195 -0.000001474 19 6 0.000001106 0.000000784 0.000000123 20 6 0.000000474 -0.000001425 -0.000000853 21 6 -0.000000235 -0.000002182 -0.000001184 22 6 -0.000000281 -0.000001361 -0.000000613 23 6 0.000000968 0.000000107 -0.000000230 24 6 0.000001700 0.000000940 -0.000000342 25 6 0.000001389 0.000000172 -0.000000431 26 6 0.000000282 0.000000661 0.000000298 27 6 0.000001102 0.000002205 0.000000711 28 6 0.000001295 0.000002809 0.000000927 29 6 0.000000525 0.000001843 0.000000804 30 6 -0.000000169 0.000000324 0.000000157 31 6 -0.000000452 -0.000000166 -0.000000158 32 1 -0.000004067 0.000004132 0.000003292 33 1 -0.000003528 0.000001330 0.000001726 34 1 0.000000641 0.000000847 0.000000176 35 1 0.000000281 -0.000002446 -0.000001299 36 1 -0.000000253 -0.000004849 -0.000002362 37 1 -0.000000829 -0.000003491 -0.000001423 38 1 -0.000000578 -0.000002107 -0.000000773 39 1 0.000002390 0.000002130 0.000000326 40 1 0.000002058 0.000000750 -0.000000191 41 1 0.000001494 0.000002971 0.000001048 42 1 0.000000743 0.000002363 0.000000944 43 1 -0.000000698 -0.000000502 -0.000000005 44 1 -0.000002636 -0.000001285 0.000000213 45 1 -0.000002224 -0.000000900 0.000000301 46 1 0.000003473 -0.000000217 -0.000001135 47 1 0.000003489 -0.000002229 -0.000002186 48 1 0.000003079 -0.000000746 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004849 RMS 0.000001841 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 0.000000112 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= 1.77D-11 DEPred=-1.31D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.62168572D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26289 0.73711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R17 2.04391 0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71863 0.00000 -0.00000 0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 -0.00000 0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 -0.00000 0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 -0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 0.00000 -0.00000 1.92697 A13 2.14274 -0.00000 -0.00000 0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94491 -0.00000 -0.00000 0.00000 -0.00000 1.94491 A16 1.90632 0.00000 -0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 -0.00000 0.00000 1.85667 A18 1.93023 0.00000 -0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 -0.00000 0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 -0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 -0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 -0.00000 0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 -0.00000 0.00000 1.88714 A30 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 0.00000 1.89791 A38 1.89467 0.00000 -0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 0.00000 0.00000 -0.00000 0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 -0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 -0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 -0.00000 0.00000 2.08462 A47 2.20444 -0.00000 -0.00000 0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 -0.00000 0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 -0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 -0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 0.00000 -0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.659451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963173 7.935154 6.652502 2 9 0 -2.032118 10.792588 2.892841 3 9 0 2.331522 9.568302 -0.072469 4 8 0 1.107680 8.410878 4.417646 5 7 0 1.139608 11.153853 5.063908 6 7 0 2.169608 10.877899 5.888360 7 7 0 2.735999 12.511841 4.433114 8 7 0 -0.479092 7.355691 6.488461 9 7 0 3.707061 4.240196 12.055743 10 6 0 3.099849 11.716707 5.474163 11 6 0 1.497564 12.123463 4.200609 12 6 0 -0.086612 10.387381 5.130828 13 6 0 -0.046797 9.169958 4.171860 14 6 0 -1.327764 8.298848 4.358225 15 6 0 -1.293967 7.069440 3.440511 16 6 0 -1.458098 7.853048 5.791281 17 6 0 -2.195137 7.250783 8.028172 18 6 0 -0.874522 7.014098 7.766937 19 6 0 2.935997 4.712669 11.333161 20 6 0 0.108773 6.431314 8.698232 21 6 0 -0.140790 6.387417 10.075635 22 6 0 0.780806 5.822362 10.942782 23 6 0 1.975722 5.298463 10.436281 24 6 0 2.241163 5.346146 9.063897 25 6 0 1.310410 5.910264 8.204083 26 6 0 0.049443 9.668487 2.734893 27 6 0 1.164448 9.370392 1.952907 28 6 0 1.249236 9.868023 0.661421 29 6 0 0.262427 10.663486 0.101317 30 6 0 -0.854616 10.967668 0.872863 31 6 0 -0.938850 10.468375 2.161515 32 1 0 4.072628 11.761341 5.942220 33 1 0 0.829896 12.506547 3.440804 34 1 0 1.008735 8.009111 5.298367 35 1 0 -2.196732 8.914575 4.111030 36 1 0 -2.751938 7.043125 8.929620 37 1 0 -1.053443 6.814229 10.477920 38 1 0 0.587596 5.791353 12.009054 39 1 0 3.170281 4.940222 8.680040 40 1 0 1.505448 5.945624 7.138541 41 1 0 1.961423 8.760569 2.358339 42 1 0 0.373060 11.032148 -0.911274 43 1 0 -1.659541 11.585413 0.492340 44 1 0 -0.930263 11.037348 4.891363 45 1 0 -0.179706 10.045045 6.163227 46 1 0 -0.401048 6.477162 3.649871 47 1 0 -2.177327 6.448402 3.604666 48 1 0 -1.274211 7.375601 2.392150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813195 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668269 4.225625 4.795681 0.000000 5 N 5.451281 3.860555 5.506088 2.818259 0.000000 6 N 5.965660 5.160902 6.105141 3.062170 1.347877 7 N 7.638869 5.297472 5.397064 4.412432 2.188721 8 N 2.556041 5.210818 7.472683 2.814167 4.367559 9 N 9.345574 12.642420 13.318197 9.082505 10.162491 10 C 7.242158 5.818444 5.997591 4.001683 2.080302 11 C 6.591804 3.992510 5.048122 3.739305 1.346685 12 C 4.074741 2.992954 5.795909 2.416925 1.447609 13 C 4.022881 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438744 3.838876 15 C 3.721907 3.834924 5.632896 2.919274 5.023957 16 C 1.735999 4.167895 7.189359 2.963320 4.262917 17 C 1.717763 6.240399 9.564618 5.028948 5.928013 18 C 2.540231 6.274856 8.846410 4.134957 5.338601 19 C 8.191043 11.527644 12.410922 8.052568 9.166210 20 C 3.985398 7.570118 9.576352 4.820779 6.047587 21 C 4.698848 8.635692 10.918534 6.137256 7.033899 22 C 6.073530 9.870017 11.737655 7.027422 7.944476 23 C 6.757352 10.156361 11.348654 6.831149 7.990437 24 C 6.293083 9.273974 10.065185 5.680230 7.137422 25 C 4.977056 7.951029 9.106329 4.542166 6.114335 26 C 5.237171 2.370959 3.619282 2.352255 2.969694 27 C 6.417426 3.622727 2.345928 2.645530 3.586039 28 C 7.574524 4.074474 1.341556 4.031443 4.587730 29 C 7.795275 3.615827 2.347506 4.941598 5.063320 30 C 6.859037 2.344670 3.606016 4.790957 4.645046 31 C 5.539319 1.354691 4.061545 3.675828 3.635073 32 H 8.040317 6.892395 6.634558 4.726610 3.121391 33 H 6.752778 3.380687 4.819881 4.219702 2.135455 34 H 4.197047 4.772954 5.746888 0.973076 3.156185 35 H 2.829448 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142780 10.642165 6.093054 6.854629 37 H 4.420109 8.620821 11.417251 6.629228 7.276904 38 H 6.774695 10.722900 12.777708 8.047476 8.791824 39 H 7.120378 9.736879 9.936250 5.870927 7.470560 40 H 4.915591 7.350741 8.112020 3.693097 5.618149 41 H 6.585802 4.512556 2.588095 2.256525 3.704497 42 H 8.827940 4.507056 2.584959 5.983988 6.025380 43 H 7.278149 2.555346 4.507364 5.757014 5.377799 44 H 4.105842 2.295230 6.118576 3.357970 2.080315 45 H 3.526856 3.832189 6.739247 2.715680 2.044150 46 H 4.207852 4.675081 5.556789 2.570019 5.122944 47 H 3.480989 4.404512 6.601880 3.911972 5.939083 48 H 4.616957 3.535663 4.887084 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447660 6.414604 0.000000 9 N 9.190184 11.290153 7.630519 0.000000 10 C 1.319282 1.359562 5.732022 9.979185 0.000000 11 C 2.202630 1.318566 5.645625 11.345965 2.086793 12 C 2.430019 3.601009 3.344899 10.006712 3.469656 13 C 3.282665 4.356649 2.974068 10.027443 4.252446 14 C 4.606998 5.853981 2.479454 10.053552 5.703581 15 C 5.700236 6.844386 3.167958 10.355536 6.711069 16 C 4.724342 6.414002 1.300721 8.886790 5.983586 17 C 6.065127 8.057250 2.307928 7.753767 7.382704 18 C 5.265429 7.373969 1.381142 6.861435 6.570158 19 C 8.260949 10.415265 6.489955 1.157538 9.132977 20 C 5.649296 7.878221 2.466404 5.387166 6.875794 21 C 6.560156 8.810365 3.730928 4.830874 7.750911 22 C 7.282472 9.536650 4.876415 3.507834 8.368217 23 C 7.200784 9.415353 5.083659 2.596174 8.190247 24 C 6.378828 8.546122 4.250992 3.510431 7.362580 25 C 5.547809 7.735201 2.869658 4.834082 6.661031 26 C 3.987748 4.264528 4.440455 11.389590 4.582988 27 C 4.332518 4.299988 5.227952 11.612540 4.652978 28 C 5.402576 4.840032 6.576725 12.943876 5.477671 29 C 6.096981 5.319721 7.230972 14.001159 6.166661 30 C 5.857406 5.287000 6.687476 13.824781 6.113167 31 C 4.870277 4.779166 5.350013 12.580559 5.370573 32 H 2.098774 2.151100 6.358166 9.699300 1.080449 33 H 3.230766 2.148938 6.126416 12.281197 3.148186 34 H 3.150502 4.899662 2.014177 8.194377 4.260273 35 H 5.106708 6.113583 3.321533 10.946372 6.145229 36 H 6.940920 8.957839 3.350043 7.703747 8.247785 37 H 6.925715 9.130298 4.066798 5.637160 8.143814 38 H 8.114099 10.352558 5.836260 3.484154 9.172025 39 H 6.637081 8.692204 4.894429 3.489060 7.496891 40 H 5.131413 7.207552 2.519780 5.651058 6.214312 41 H 4.121587 4.356226 4.998769 10.840695 4.443323 42 H 7.034657 6.027890 8.306537 15.012985 6.976948 43 H 6.654322 5.975679 7.432191 14.712747 6.891124 44 H 3.260158 3.978140 4.038424 10.910288 4.128315 45 H 2.507684 4.192817 2.725441 9.139200 3.744963 46 H 5.566471 6.846304 2.972456 9.619733 6.560270 47 H 6.612983 7.848082 3.467484 10.531994 7.687564 48 H 6.029052 6.828490 4.172814 11.314985 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333027 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823534 3.914539 2.549997 1.534531 0.000000 16 C 5.431632 2.956352 2.519633 1.506445 2.483365 17 C 7.213133 4.762219 4.813496 3.913986 4.678849 18 C 6.667166 4.353035 4.272872 3.670876 4.347063 19 C 10.385676 8.933502 8.946995 8.926930 9.259638 20 C 7.386333 5.330573 5.292676 4.938318 5.478916 21 C 8.372715 6.360327 6.527322 6.144205 6.769036 22 C 9.256053 7.441143 7.598467 7.344075 7.883144 23 C 9.257045 7.635322 7.636886 7.540431 7.922628 24 C 8.374756 6.804529 6.617275 6.602957 6.862169 25 C 7.393691 5.607240 5.359705 5.239839 5.551404 26 C 3.205041 2.505160 1.524030 2.531367 3.009601 27 C 3.569668 3.563509 2.535950 3.625587 3.681189 28 C 4.204109 4.693594 3.806596 4.771749 4.692898 29 C 4.523416 5.049162 4.346903 5.122644 5.146819 30 C 4.235860 4.365413 3.842879 4.415226 4.688500 31 C 3.582364 3.090258 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178716 6.607733 7.554656 33 H 1.081590 2.861299 3.526451 4.816834 5.837202 34 H 4.286248 2.623742 1.931510 2.535161 3.104360 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138282 5.720037 5.871753 4.950027 5.679497 37 H 8.608149 6.503350 6.806555 6.303175 7.046141 38 H 10.094328 8.299880 8.557980 8.275948 8.865309 39 H 8.629151 7.271575 6.968783 7.084551 7.205258 40 H 6.840849 5.127843 4.648332 4.614641 4.772328 41 H 3.862407 3.811517 2.736678 3.877045 3.824733 42 H 5.346665 6.093769 5.429759 6.175058 6.117194 43 H 4.899804 5.042317 4.687669 5.084944 5.405495 44 H 2.747932 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761390 4.184374 46 H 5.982370 4.193080 2.765703 2.163124 1.091755 47 H 6.787215 4.713366 3.502532 2.171119 1.092226 48 H 5.787526 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237166 5.763763 10.335499 6.785590 27 C 4.890112 7.258678 6.596398 10.621767 7.433172 28 C 6.140460 8.542989 7.946294 11.971169 8.814871 29 C 6.575292 8.973360 8.565770 12.989016 9.583415 30 C 5.852853 8.173780 7.947287 12.763683 9.096320 31 C 4.503861 6.807997 6.584598 11.500508 7.753970 32 H 6.773955 7.998825 7.095083 8.946393 7.191448 33 H 5.693392 7.603803 7.196350 11.290239 8.066537 34 H 2.520434 4.276879 3.260452 7.141401 3.854667 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737756 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671213 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023582 2.683426 4.600161 2.149240 41 H 4.929687 7.190511 6.351824 9.893569 7.003712 42 H 7.640946 10.040321 9.644300 14.015372 10.657398 43 H 6.484590 8.710031 8.627453 13.633671 9.850297 44 H 3.350855 5.077159 4.945561 9.820707 6.065261 45 H 2.564660 3.917637 3.498756 8.054195 4.423632 46 H 2.756094 4.794452 4.178841 8.560506 5.074246 47 H 2.696591 4.495724 4.397932 9.428069 5.583096 48 H 3.437421 5.712130 5.401738 10.235172 6.524646 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093790 9.061956 7.971359 6.754725 27 C 8.751028 9.672308 9.444914 8.241362 7.146397 28 C 10.132829 11.058625 10.814645 9.593378 8.518177 29 C 10.859759 11.884551 11.769891 10.607419 9.452312 30 C 10.304332 11.425937 11.472126 10.405690 9.165776 31 C 8.940046 10.082326 10.183049 9.164747 7.896086 32 H 7.982297 8.432863 8.146311 7.365721 6.854266 33 H 9.077828 10.047905 10.109703 9.213153 8.150500 34 H 5.174320 6.057495 5.889044 4.773832 3.597131 35 H 6.796318 8.068479 8.396097 7.547151 6.170819 36 H 2.925987 4.245393 5.259719 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343129 9.149840 8.788602 7.530009 6.536113 42 H 11.939420 12.954797 12.814471 11.632904 10.497716 43 H 11.007512 12.181124 12.313523 11.296705 10.024914 44 H 7.008694 8.169669 8.492683 7.736779 6.502439 45 H 5.355996 6.449634 6.740542 6.029440 4.845818 46 H 6.431659 7.417014 7.286545 6.129613 4.898093 47 H 6.784146 7.936650 8.077199 7.109235 5.797287 48 H 7.829247 8.930227 8.921021 7.809530 6.527331 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554548 5.485322 6.280369 7.059679 7.113792 33 H 3.026879 3.487295 3.855208 3.856302 3.435121 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287997 8.332393 9.610023 10.006614 9.160415 37 H 8.325720 9.172178 10.535257 11.145500 10.466504 38 H 10.066372 10.689638 12.075834 12.870027 12.364827 39 H 8.212241 8.300849 9.605826 10.714750 10.652789 40 H 5.947418 6.223835 7.576539 8.563051 8.369561 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019817 45 H 3.456556 4.470872 5.687098 6.109394 5.412457 46 H 3.350326 3.701519 4.811673 5.527905 5.299258 47 H 4.010481 4.736433 5.665494 5.999399 5.443903 48 H 2.669618 3.181067 3.946564 4.291778 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409400 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436317 4.886841 4.869235 0.000000 35 H 2.792342 7.124760 4.744675 3.536192 0.000000 36 H 7.799158 8.818209 8.532620 5.316182 5.198979 37 H 9.084520 8.445300 9.245023 5.701587 6.801165 38 H 11.008115 9.197427 10.888867 7.080192 8.937884 39 H 9.483491 7.405238 9.496118 5.052333 8.091734 40 H 7.155464 6.468706 7.561438 2.809082 5.629088 41 H 3.371488 5.128940 4.060103 3.180576 4.515075 42 H 3.388359 7.822334 4.617698 6.935595 6.025901 43 H 2.133850 7.911379 3.967270 6.558013 4.529555 44 H 2.788526 5.163079 2.713084 3.618782 2.592108 45 H 4.095022 4.590955 3.806557 2.511056 3.091580 46 H 4.293508 7.293229 6.157305 2.655541 3.062373 47 H 4.447099 8.529561 6.765453 3.931339 2.517696 48 H 3.119441 7.773442 5.643895 3.749571 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877232 10.190188 7.484670 5.566162 42 H 11.068925 12.228634 13.944419 11.701680 9.589294 43 H 9.644346 11.083472 13.086461 11.598456 9.273423 44 H 5.964883 7.004250 8.971392 8.267011 6.075208 45 H 4.825021 5.460601 7.270236 6.604240 4.538307 46 H 5.807129 6.867422 8.445336 6.357608 4.010995 47 H 5.388785 6.974135 8.871879 7.525353 5.128732 48 H 6.710643 8.108240 9.922752 8.076023 5.683271 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530336 6.492394 6.135799 4.755698 4.369867 47 H 4.901908 6.921626 6.028562 4.926376 4.844848 48 H 3.519745 5.195810 4.634681 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925714460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000026 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1719. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1719. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3092 1478. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000081 -0.000004257 -0.000002121 2 9 -0.000001165 -0.000001823 -0.000000545 3 9 0.000001988 0.000004332 0.000001504 4 8 0.000000706 0.000001282 0.000000429 5 7 -0.000002824 0.000001087 0.000001382 6 7 -0.000003022 0.000002026 0.000001942 7 7 -0.000004027 0.000003160 0.000002777 8 7 0.000000740 -0.000001330 -0.000001028 9 7 0.000001184 0.000001514 0.000000358 10 6 -0.000003705 0.000003214 0.000002782 11 6 -0.000003499 0.000001774 0.000001979 12 6 -0.000002002 -0.000000380 0.000000444 13 6 -0.000000010 0.000000058 -0.000000032 14 6 0.000000869 -0.000001538 -0.000000980 15 6 0.000002853 -0.000001163 -0.000001477 16 6 0.000000550 -0.000002178 -0.000001288 17 6 -0.000000039 -0.000003832 -0.000001909 18 6 0.000000426 -0.000002272 -0.000001147 19 6 0.000001125 0.000000873 0.000000166 20 6 0.000000607 -0.000001445 -0.000000907 21 6 -0.000000157 -0.000002226 -0.000001014 22 6 -0.000000017 -0.000001463 -0.000000712 23 6 0.000000855 0.000000120 -0.000000256 24 6 0.000001626 0.000000901 -0.000000092 25 6 0.000001483 0.000000129 -0.000000395 26 6 0.000000259 0.000000670 0.000000209 27 6 0.000000953 0.000002271 0.000000838 28 6 0.000001181 0.000002792 0.000001055 29 6 0.000000587 0.000001866 0.000000711 30 6 -0.000000250 0.000000285 0.000000225 31 6 -0.000000293 -0.000000351 0.000000037 32 1 -0.000004045 0.000004182 0.000003326 33 1 -0.000003452 0.000001291 0.000001731 34 1 0.000000709 0.000000847 0.000000184 35 1 0.000000339 -0.000002480 -0.000001302 36 1 -0.000000266 -0.000004848 -0.000002288 37 1 -0.000000893 -0.000003424 -0.000001416 38 1 -0.000000573 -0.000002082 -0.000000848 39 1 0.000002327 0.000002114 0.000000322 40 1 0.000002034 0.000000749 -0.000000272 41 1 0.000001501 0.000003034 0.000001007 42 1 0.000000735 0.000002363 0.000000917 43 1 -0.000000727 -0.000000511 -0.000000044 44 1 -0.000002568 -0.000001283 0.000000203 45 1 -0.000002171 -0.000000837 0.000000237 46 1 0.000003408 -0.000000196 -0.000001170 47 1 0.000003483 -0.000002248 -0.000002197 48 1 0.000003094 -0.000000767 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004848 RMS 0.000001835 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 0.000000034 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= -1.14D-11 DEPred=-4.66D-11 R= 2.44D-01 Trust test= 2.44D-01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.73015582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75160 0.24840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 -0.00000 0.00000 -0.00000 2.64535 R35 2.61887 0.00000 -0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 -0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 -0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 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=-3.987030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963170 7.935163 6.652505 2 9 0 -2.032119 10.792584 2.892838 3 9 0 2.331525 9.568303 -0.072468 4 8 0 1.107681 8.410882 4.417648 5 7 0 1.139604 11.153857 5.063908 6 7 0 2.169603 10.877907 5.888364 7 7 0 2.735996 12.511844 4.433113 8 7 0 -0.479091 7.355691 6.488461 9 7 0 3.707058 4.240184 12.055740 10 6 0 3.099844 11.716714 5.474166 11 6 0 1.497562 12.123464 4.200607 12 6 0 -0.086614 10.387384 5.130827 13 6 0 -0.046797 9.169960 4.171860 14 6 0 -1.327763 8.298847 4.358225 15 6 0 -1.293963 7.069438 3.440513 16 6 0 -1.458097 7.853049 5.791282 17 6 0 -2.195135 7.250792 8.028175 18 6 0 -0.874521 7.014101 7.766938 19 6 0 2.935995 4.712660 11.333159 20 6 0 0.108774 6.431314 8.698233 21 6 0 -0.140787 6.387419 10.075636 22 6 0 0.780808 5.822362 10.942782 23 6 0 1.975722 5.298457 10.436279 24 6 0 2.241160 5.346138 9.063895 25 6 0 1.310408 5.910259 8.204082 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164450 9.370393 1.952908 28 6 0 1.249237 9.868022 0.661421 29 6 0 0.262427 10.663484 0.101316 30 6 0 -0.854616 10.967664 0.872860 31 6 0 -0.938850 10.468373 2.161513 32 1 0 4.072622 11.761350 5.942226 33 1 0 0.829896 12.506545 3.440799 34 1 0 1.008736 8.009114 5.298369 35 1 0 -2.196732 8.914573 4.111029 36 1 0 -2.751934 7.043137 8.929624 37 1 0 -1.053438 6.814235 10.477922 38 1 0 0.587600 5.791354 12.009054 39 1 0 3.170275 4.940209 8.680037 40 1 0 1.505444 5.945617 7.138540 41 1 0 1.961426 8.760571 2.358342 42 1 0 0.373060 11.032144 -0.911276 43 1 0 -1.659543 11.585407 0.492336 44 1 0 -0.930266 11.037349 4.891360 45 1 0 -0.179710 10.045048 6.163226 46 1 0 -0.401043 6.477162 3.649875 47 1 0 -2.177322 6.448400 3.604669 48 1 0 -1.274206 7.375598 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813191 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668268 4.225624 4.795681 0.000000 5 N 5.451274 3.860556 5.506088 2.818259 0.000000 6 N 5.965652 5.160903 6.105145 3.062171 1.347877 7 N 7.638862 5.297474 5.397063 4.412430 2.188721 8 N 2.556041 5.210819 7.472683 2.814168 4.367561 9 N 9.345574 12.642424 13.318196 9.082506 10.162500 10 C 7.242150 5.818446 5.997593 4.001683 2.080302 11 C 6.591798 3.992512 5.048119 3.739302 1.346685 12 C 4.074735 2.992954 5.795909 2.416925 1.447609 13 C 4.022879 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884976 2.438744 3.838876 15 C 3.721911 3.834924 5.632896 2.919274 5.023957 16 C 1.735999 4.167895 7.189359 2.963320 4.262916 17 C 1.717763 6.240397 9.564618 5.028947 5.928008 18 C 2.540231 6.274857 8.846409 4.134957 5.338600 19 C 8.191043 11.527648 12.410921 8.052569 9.166218 20 C 3.985398 7.570119 9.576351 4.820779 6.047590 21 C 4.698849 8.635694 10.918533 6.137255 7.033900 22 C 6.073530 9.870019 11.737654 7.027421 7.944478 23 C 6.757352 10.156364 11.348654 6.831150 7.990443 24 C 6.293083 9.273976 10.065186 5.680232 7.137431 25 C 4.977056 7.951031 9.106329 4.542168 6.114342 26 C 5.237169 2.370959 3.619282 2.352255 2.969694 27 C 6.417425 3.622727 2.345928 2.645530 3.586039 28 C 7.574523 4.074474 1.341556 4.031443 4.587731 29 C 7.795274 3.615827 2.347506 4.941598 5.063321 30 C 6.859035 2.344670 3.606016 4.790957 4.645047 31 C 5.539317 1.354691 4.061545 3.675827 3.635074 32 H 8.040309 6.892397 6.634562 4.726610 3.121391 33 H 6.752773 3.380689 4.819875 4.219698 2.135455 34 H 4.197045 4.772954 5.746888 0.973076 3.156186 35 H 2.829448 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142778 10.642165 6.093052 6.854623 37 H 4.420109 8.620822 11.417249 6.629226 7.276902 38 H 6.774695 10.722902 12.777706 8.047475 8.791826 39 H 7.120378 9.736882 9.936251 5.870930 7.470571 40 H 4.915591 7.350744 8.112021 3.693101 5.618158 41 H 6.585801 4.512556 2.588095 2.256525 3.704496 42 H 8.827939 4.507056 2.584959 5.983988 6.025381 43 H 7.278147 2.555346 4.507364 5.757014 5.377800 44 H 4.105836 2.295230 6.118575 3.357970 2.080315 45 H 3.526848 3.832188 6.739248 2.715680 2.044149 46 H 4.207855 4.675081 5.556790 2.570019 5.122944 47 H 3.480996 4.404512 6.601881 3.911972 5.939083 48 H 4.616961 3.535663 4.887085 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447662 6.414605 0.000000 9 N 9.190193 11.290162 7.630519 0.000000 10 C 1.319282 1.359562 5.732023 9.979194 0.000000 11 C 2.202630 1.318566 5.645627 11.345973 2.086793 12 C 2.430019 3.601009 3.344902 10.006719 3.469656 13 C 3.282666 4.356648 2.974069 10.027445 4.252447 14 C 4.606998 5.853980 2.479454 10.053551 5.703581 15 C 5.700236 6.844385 3.167955 10.355531 6.711070 16 C 4.724340 6.414001 1.300721 8.886791 5.983585 17 C 6.065121 8.057245 2.307928 7.753768 7.382697 18 C 5.265427 7.373968 1.381142 6.861435 6.570156 19 C 8.260957 10.415272 6.489956 1.157538 9.132985 20 C 5.649298 7.878222 2.466404 5.387166 6.875795 21 C 6.560154 8.810365 3.730928 4.830874 7.750909 22 C 7.282474 9.536652 4.876415 3.507835 8.368218 23 C 7.200791 9.415358 5.083659 2.596174 8.190253 24 C 6.378838 8.546130 4.250991 3.510431 7.362590 25 C 5.547818 7.735207 2.869657 4.834082 6.661039 26 C 3.987750 4.264528 4.440456 11.389592 4.582989 27 C 4.332521 4.299987 5.227953 11.612541 4.652980 28 C 5.402580 4.840031 6.576725 12.943876 5.477674 29 C 6.096984 5.319722 7.230972 14.001161 6.166664 30 C 5.857408 5.287002 6.687476 13.824784 6.113170 31 C 4.870279 4.779168 5.350014 12.580561 5.370575 32 H 2.098774 2.151100 6.358167 9.699310 1.080449 33 H 3.230766 2.148938 6.126417 12.281204 3.148186 34 H 3.150505 4.899661 2.014177 8.194378 4.260274 35 H 5.106709 6.113583 3.321534 10.946373 6.145229 36 H 6.940911 8.957832 3.350043 7.703747 8.247776 37 H 6.925710 9.130294 4.066798 5.637160 8.143809 38 H 8.114099 10.352559 5.836260 3.484154 9.172024 39 H 6.637095 8.692215 4.894428 3.489060 7.496905 40 H 5.131426 7.207561 2.519780 5.651058 6.214323 41 H 4.121590 4.356223 4.998769 10.840695 4.443325 42 H 7.034661 6.027891 8.306538 15.012986 6.976951 43 H 6.654324 5.975682 7.432192 14.712750 6.891127 44 H 3.260157 3.978141 4.038428 10.910296 4.128315 45 H 2.507683 4.192817 2.725445 9.139209 3.744962 46 H 5.566471 6.846303 2.972452 9.619726 6.560270 47 H 6.612984 7.848081 3.467481 10.531987 7.687564 48 H 6.029054 6.828490 4.172811 11.314979 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956352 2.519632 1.506445 2.483365 17 C 7.213129 4.762215 4.813494 3.913986 4.678850 18 C 6.667165 4.353035 4.272873 3.670876 4.347062 19 C 10.385683 8.933509 8.946997 8.926929 9.259633 20 C 7.386335 5.330576 5.292677 4.938318 5.478913 21 C 8.372716 6.360329 6.527322 6.144205 6.769034 22 C 9.256055 7.441147 7.598468 7.344075 7.883141 23 C 9.257050 7.635328 7.636888 7.540431 7.922623 24 C 8.374763 6.804536 6.617277 6.602956 6.862163 25 C 7.393697 5.607246 5.359707 5.239839 5.551399 26 C 3.205039 2.505160 1.524030 2.531367 3.009601 27 C 3.569666 3.563509 2.535950 3.625587 3.681190 28 C 4.204107 4.693594 3.806596 4.771750 4.692898 29 C 4.523415 5.049162 4.346903 5.122644 5.146820 30 C 4.235861 4.365413 3.842878 4.415226 4.688500 31 C 3.582365 3.090258 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178717 6.607733 7.554657 33 H 1.081590 2.861299 3.526449 4.816833 5.837200 34 H 4.286247 2.623744 1.931510 2.535161 3.104358 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138277 5.720033 5.871751 4.950027 5.679499 37 H 8.608147 6.503350 6.806554 6.303175 7.046141 38 H 10.094330 8.299883 8.557981 8.275948 8.865307 39 H 8.629161 7.271584 6.968787 7.084550 7.205251 40 H 6.840856 5.127851 4.648336 4.614640 4.772322 41 H 3.862403 3.811517 2.736678 3.877046 3.824733 42 H 5.346665 6.093769 5.429759 6.175058 6.117195 43 H 4.899805 5.042317 4.687669 5.084944 5.405495 44 H 2.747933 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982369 4.193079 2.765703 2.163124 1.091755 47 H 6.787214 4.713365 3.502532 2.171119 1.092226 48 H 5.787525 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538871 4.937725 3.764527 2.456349 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763763 10.335501 6.785590 27 C 4.890112 7.258677 6.596398 10.621768 7.433172 28 C 6.140460 8.542989 7.946294 11.971169 8.814871 29 C 6.575292 8.973359 8.565770 12.989017 9.583415 30 C 5.852853 8.173779 7.947287 12.763685 9.096320 31 C 4.503860 6.807996 6.584598 11.500511 7.753971 32 H 6.773953 7.998818 7.095080 8.946402 7.191449 33 H 5.693391 7.603800 7.196351 11.290245 8.066539 34 H 2.520433 4.276877 3.260451 7.141402 3.854667 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737757 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671213 3.405930 39 H 6.184769 5.878039 4.636286 2.673148 3.405366 40 H 3.773059 4.023582 2.683426 4.600162 2.149240 41 H 4.929687 7.190510 6.351824 9.893569 7.003712 42 H 7.640946 10.040320 9.644300 14.015373 10.657398 43 H 6.484590 8.710030 8.627453 13.633674 9.850297 44 H 3.350855 5.077156 4.945562 9.820715 6.065265 45 H 2.564659 3.917632 3.498757 8.054203 4.423636 46 H 2.756094 4.794453 4.178839 8.560499 5.074242 47 H 2.696591 4.495727 4.397931 9.428062 5.583092 48 H 3.437421 5.712132 5.401737 10.235167 6.524643 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093790 9.061957 7.971361 6.754727 27 C 8.751028 9.672308 9.444915 8.241363 7.146398 28 C 10.132828 11.058624 10.814645 9.593378 8.518178 29 C 10.859759 11.884551 11.769892 10.607420 9.452313 30 C 10.304333 11.425938 11.472127 10.405692 9.165778 31 C 8.940046 10.082327 10.183051 9.164749 7.896088 32 H 7.982294 8.432863 8.146317 7.365732 6.854274 33 H 9.077830 10.047908 10.109708 9.213159 8.150505 34 H 5.174319 6.057494 5.889045 4.773835 3.597133 35 H 6.796319 8.068479 8.396098 7.547151 6.170819 36 H 2.925987 4.245393 5.259719 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343128 9.149839 8.788602 7.530010 6.536114 42 H 11.939419 12.954797 12.814472 11.632905 10.497717 43 H 11.007513 12.181126 12.313525 11.296707 10.024916 44 H 7.008697 8.169674 8.492689 7.736787 6.502445 45 H 5.355998 6.449638 6.740549 6.029449 4.845826 46 H 6.431656 7.417010 7.286539 6.129606 4.898086 47 H 6.784144 7.936647 8.077193 7.109228 5.797280 48 H 7.829245 8.930224 8.921017 7.809524 6.527326 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554550 5.485325 6.280373 7.059683 7.113795 33 H 3.026876 3.487290 3.855202 3.856298 3.435119 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287996 8.332392 9.610022 10.006613 9.160413 37 H 8.325719 9.172177 10.535255 11.145500 10.466504 38 H 10.066372 10.689637 12.075833 12.870027 12.364828 39 H 8.212243 8.300851 9.605827 10.714751 10.652791 40 H 5.947420 6.223837 7.576541 8.563053 8.369563 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019816 45 H 3.456556 4.470872 5.687098 6.109394 5.412457 46 H 3.350326 3.701520 4.811674 5.527906 5.299258 47 H 4.010481 4.736433 5.665495 5.999399 5.443903 48 H 2.669618 3.181067 3.946565 4.291778 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409402 0.000000 33 H 2.986500 4.162658 0.000000 34 H 4.436317 4.886842 4.869234 0.000000 35 H 2.792341 7.124760 4.744675 3.536192 0.000000 36 H 7.799157 8.818199 8.532616 5.316180 5.198979 37 H 9.084520 8.445292 9.245022 5.701584 6.801166 38 H 11.008116 9.197425 10.888870 7.080191 8.937885 39 H 9.483494 7.405254 9.496127 5.052337 8.091734 40 H 7.155466 6.468718 7.561443 2.809087 5.629088 41 H 3.371487 5.128942 4.060097 3.180576 4.515075 42 H 3.388359 7.822339 4.617695 6.935595 6.025901 43 H 2.133850 7.911382 3.967270 6.558013 4.529555 44 H 2.788525 5.163079 2.713086 3.618783 2.592109 45 H 4.095022 4.590954 3.806557 2.511058 3.091579 46 H 4.293509 7.293229 6.157302 2.655538 3.062373 47 H 4.447100 8.529561 6.765452 3.931337 2.517695 48 H 3.119441 7.773443 5.643893 3.749569 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267230 8.877230 10.190186 7.484672 5.566164 42 H 11.068924 12.228633 13.944419 11.701682 9.589295 43 H 9.644344 11.083473 13.086462 11.598458 9.273424 44 H 5.964879 7.004251 8.971396 8.267020 6.075215 45 H 4.825015 5.460600 7.270240 6.604250 4.538317 46 H 5.807131 6.867420 8.445332 6.357600 4.010987 47 H 5.388789 6.974135 8.871877 7.525344 5.128723 48 H 6.710645 8.108240 9.922750 8.076016 5.683265 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492619 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530336 6.492395 6.135799 4.755698 4.369866 47 H 4.901908 6.921627 6.028562 4.926376 4.844848 48 H 3.519746 5.195811 4.634682 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925467811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000006 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3267. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3267. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2202 1156. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000164 -0.000004332 -0.000002173 2 9 -0.000001140 -0.000001811 -0.000000547 3 9 0.000002006 0.000004309 0.000001461 4 8 0.000000676 0.000001256 0.000000424 5 7 -0.000002823 0.000001157 0.000001384 6 7 -0.000003017 0.000001924 0.000001830 7 7 -0.000004056 0.000003252 0.000002813 8 7 0.000000744 -0.000001125 -0.000001136 9 7 0.000001183 0.000001580 0.000000364 10 6 -0.000003648 0.000003167 0.000002754 11 6 -0.000003559 0.000001763 0.000002043 12 6 -0.000002028 -0.000000367 0.000000458 13 6 -0.000000030 0.000000092 -0.000000085 14 6 0.000000859 -0.000001501 -0.000000908 15 6 0.000002842 -0.000001168 -0.000001480 16 6 0.000000501 -0.000002192 -0.000001335 17 6 -0.000000121 -0.000003882 -0.000001936 18 6 0.000000411 -0.000002317 -0.000001021 19 6 0.000001246 0.000000754 0.000000267 20 6 0.000000623 -0.000001461 -0.000000908 21 6 -0.000000178 -0.000002261 -0.000001002 22 6 -0.000000102 -0.000001448 -0.000000677 23 6 0.000000795 0.000000168 -0.000000303 24 6 0.000001665 0.000000942 -0.000000183 25 6 0.000001495 0.000000143 -0.000000399 26 6 0.000000272 0.000000678 0.000000178 27 6 0.000000859 0.000002265 0.000000889 28 6 0.000001192 0.000002769 0.000001103 29 6 0.000000589 0.000001887 0.000000681 30 6 -0.000000281 0.000000317 0.000000269 31 6 -0.000000224 -0.000000411 0.000000084 32 1 -0.000004024 0.000004165 0.000003311 33 1 -0.000003445 0.000001311 0.000001779 34 1 0.000000742 0.000000844 0.000000183 35 1 0.000000367 -0.000002504 -0.000001290 36 1 -0.000000272 -0.000004878 -0.000002277 37 1 -0.000000911 -0.000003448 -0.000001416 38 1 -0.000000570 -0.000002103 -0.000000838 39 1 0.000002357 0.000002134 0.000000334 40 1 0.000002044 0.000000764 -0.000000283 41 1 0.000001495 0.000003020 0.000000985 42 1 0.000000740 0.000002373 0.000000904 43 1 -0.000000718 -0.000000490 -0.000000045 44 1 -0.000002535 -0.000001292 0.000000227 45 1 -0.000002164 -0.000000826 0.000000216 46 1 0.000003398 -0.000000201 -0.000001180 47 1 0.000003491 -0.000002247 -0.000002204 48 1 0.000003092 -0.000000771 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004878 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000068 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= -2.50D-11 DEPred=-3.99D-12 R= 6.27D+00 Trust test= 6.27D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.00693016D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10558 D107 -3.12988 0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000047 0.000004 NO Predicted change in Energy=-3.697077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963198 7.935081 6.652473 2 9 0 -2.032104 10.792616 2.892867 3 9 0 2.331501 9.568299 -0.072482 4 8 0 1.107671 8.410847 4.417627 5 7 0 1.139635 11.153820 5.063912 6 7 0 2.169650 10.877837 5.888336 7 7 0 2.736022 12.511816 4.433122 8 7 0 -0.479096 7.355698 6.488458 9 7 0 3.707081 4.240292 12.055775 10 6 0 3.099889 11.716649 5.474140 11 6 0 1.497579 12.123452 4.200633 12 6 0 -0.086590 10.387358 5.130839 13 6 0 -0.046797 9.169945 4.171857 14 6 0 -1.327774 8.298849 4.358220 15 6 0 -1.293999 7.069450 3.440492 16 6 0 -1.458108 7.853033 5.791272 17 6 0 -2.195160 7.250717 8.028145 18 6 0 -0.874533 7.014077 7.766926 19 6 0 2.936011 4.712744 11.333185 20 6 0 0.108767 6.431316 8.698229 21 6 0 -0.140812 6.387402 10.075629 22 6 0 0.780789 5.822371 10.942784 23 6 0 1.975729 5.298512 10.436296 24 6 0 2.241187 5.346213 9.063915 25 6 0 1.310427 5.910307 8.204092 26 6 0 0.049441 9.668489 2.734895 27 6 0 1.164437 9.370386 1.952900 28 6 0 1.249223 9.868028 0.661418 29 6 0 0.262422 10.663511 0.101328 30 6 0 -0.854611 10.967700 0.872883 31 6 0 -0.938844 10.468396 2.161531 32 1 0 4.072678 11.761262 5.942179 33 1 0 0.829898 12.506560 3.440853 34 1 0 1.008734 8.009087 5.298352 35 1 0 -2.196737 8.914590 4.111037 36 1 0 -2.751966 7.043032 8.929583 37 1 0 -1.053484 6.814184 10.477904 38 1 0 0.587567 5.791349 12.009054 39 1 0 3.170322 4.940320 8.680068 40 1 0 1.505479 5.945679 7.138554 41 1 0 1.961405 8.760547 2.358321 42 1 0 0.373053 11.032180 -0.911260 43 1 0 -1.659531 11.585460 0.492371 44 1 0 -0.930238 11.037335 4.891391 45 1 0 -0.179678 10.045011 6.163235 46 1 0 -0.401085 6.477160 3.649839 47 1 0 -2.177364 6.448421 3.604647 48 1 0 -1.274247 7.375623 2.392134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813219 0.000000 3 F 8.713567 5.416022 0.000000 4 O 4.668283 4.225625 4.795679 0.000000 5 N 5.451334 3.860549 5.506085 2.818263 0.000000 6 N 5.965723 5.160895 6.105116 3.062160 1.347877 7 N 7.638922 5.297457 5.397073 4.412449 2.188721 8 N 2.556041 5.210808 7.472683 2.814163 4.367534 9 N 9.345574 12.642392 13.318202 9.082498 10.162420 10 C 7.242219 5.818432 5.997570 4.001684 2.080302 11 C 6.591851 3.992498 5.048143 3.739325 1.346685 12 C 4.074789 2.992955 5.795910 2.416926 1.447609 13 C 4.022901 2.865366 4.881537 1.403364 2.477730 14 C 2.840868 2.976948 5.884974 2.438743 3.838876 15 C 3.721876 3.834926 5.632893 2.919273 5.023957 16 C 1.736000 4.167898 7.189359 2.963323 4.262923 17 C 1.717763 6.240410 9.564622 5.028960 5.928047 18 C 2.540231 6.274853 8.846413 4.134961 5.338598 19 C 8.191043 11.527619 12.410927 8.052561 9.166145 20 C 3.985398 7.570106 9.576355 4.820779 6.047561 21 C 4.698847 8.635680 10.918543 6.137265 7.033888 22 C 6.073529 9.869999 11.737665 7.027428 7.944448 23 C 6.757352 10.156339 11.348659 6.831144 7.990381 24 C 6.293085 9.273951 10.065184 5.680214 7.137348 25 C 4.977058 7.951011 9.106326 4.542150 6.114273 26 C 5.237185 2.370959 3.619282 2.352254 2.969689 27 C 6.417434 3.622727 2.345928 2.645528 3.586036 28 C 7.574531 4.074474 1.341556 4.031441 4.587726 29 C 7.795284 3.615827 2.347507 4.941597 5.063314 30 C 6.859050 2.344670 3.606016 4.790956 4.645039 31 C 5.539337 1.354691 4.061545 3.675827 3.635065 32 H 8.040381 6.892383 6.634526 4.726606 3.121391 33 H 6.752814 3.380673 4.819929 4.219729 2.135454 34 H 4.197066 4.772954 5.746887 0.973076 3.156176 35 H 2.829451 2.244555 6.199524 3.356615 4.129588 36 H 2.454710 7.142796 10.642170 6.093067 6.854673 37 H 4.420106 8.620813 11.417264 6.629245 7.276917 38 H 6.774693 10.722882 12.777721 8.047486 8.791806 39 H 7.120380 9.736853 9.936244 5.870902 7.470466 40 H 4.915594 7.350724 8.112011 3.693067 5.618070 41 H 6.585807 4.512556 2.588095 2.256523 3.704496 42 H 8.827948 4.507056 2.584959 5.983986 6.025374 43 H 7.278164 2.555346 4.507364 5.757014 5.377790 44 H 4.105888 2.295233 6.118581 3.357970 2.080314 45 H 3.526917 3.832193 6.739246 2.715678 2.044151 46 H 4.207822 4.675082 5.556783 2.570017 5.122945 47 H 3.480939 4.404516 6.601877 3.911970 5.939084 48 H 4.616929 3.535665 4.887083 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447636 6.414588 0.000000 9 N 9.190104 11.290079 7.630521 0.000000 10 C 1.319282 1.359562 5.732003 9.979104 0.000000 11 C 2.202630 1.318566 5.645606 11.345896 2.086793 12 C 2.430019 3.601009 3.344869 10.006652 3.469657 13 C 3.282657 4.356655 2.974056 10.027424 4.252443 14 C 4.606996 5.853985 2.479456 10.053557 5.703581 15 C 5.700230 6.844394 3.167981 10.355580 6.711067 16 C 4.724351 6.414012 1.300721 8.886792 5.983597 17 C 6.065175 8.057289 2.307928 7.753767 7.382752 18 C 5.265434 7.373974 1.381142 6.861436 6.570166 19 C 8.260876 10.415200 6.489957 1.157538 9.132905 20 C 5.649273 7.878203 2.466405 5.387166 6.875776 21 C 6.560157 8.810363 3.730928 4.830874 7.750917 22 C 7.282453 9.536630 4.876415 3.507834 8.368202 23 C 7.200723 9.415300 5.083660 2.596174 8.190189 24 C 6.378738 8.546050 4.250994 3.510432 7.362493 25 C 5.547734 7.735144 2.869660 4.834083 6.660962 26 C 3.987731 4.264528 4.440449 11.389576 4.582974 27 C 4.332496 4.299996 5.227950 11.612536 4.652962 28 C 5.402553 4.840035 6.576723 12.943873 5.477651 29 C 6.096960 5.319715 7.230968 14.001151 6.166638 30 C 5.857389 5.286988 6.687470 13.824765 6.113146 31 C 4.870263 4.779156 5.350005 12.580539 5.370557 32 H 2.098774 2.151100 6.358150 9.699212 1.080449 33 H 3.230766 2.148938 6.126397 12.281134 3.148186 34 H 3.150483 4.899665 2.014177 8.194367 4.260264 35 H 5.106708 6.113582 3.321530 10.946368 6.145228 36 H 6.940981 8.957888 3.350043 7.703746 8.247847 37 H 6.925750 9.130320 4.066797 5.637160 8.143852 38 H 8.114095 10.352549 5.836260 3.484154 9.172024 39 H 6.636959 8.692107 4.894432 3.489061 7.496771 40 H 5.131311 7.207478 2.519785 5.651059 6.214218 41 H 4.121565 4.356243 4.998768 10.840697 4.443311 42 H 7.034635 6.027882 8.306535 15.012978 6.976924 43 H 6.654306 5.975662 7.432185 14.712726 6.891103 44 H 3.260160 3.978135 4.038391 10.910221 4.128315 45 H 2.507690 4.192817 2.725404 9.139129 3.744967 46 H 5.566463 6.846315 2.972486 9.619790 6.560269 47 H 6.612980 7.848088 3.467511 10.532051 7.687563 48 H 6.029044 6.828497 4.172833 11.315029 6.890307 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333037 1.550266 0.000000 14 C 4.757630 2.549382 1.560270 0.000000 15 C 5.823543 3.914540 2.549997 1.534531 0.000000 16 C 5.431638 2.956355 2.519634 1.506445 2.483364 17 C 7.213163 4.762243 4.813507 3.913986 4.678836 18 C 6.667164 4.353026 4.272871 3.670877 4.347073 19 C 10.385614 8.933446 8.946977 8.926934 9.259679 20 C 7.386310 5.330544 5.292668 4.938321 5.478938 21 C 8.372704 6.360309 6.527319 6.144206 6.769052 22 C 9.256026 7.441113 7.598460 7.344077 7.883168 23 C 9.256993 7.635272 7.636870 7.540435 7.922664 24 C 8.374690 6.804468 6.617252 6.602962 6.862213 25 C 7.393638 5.607185 5.359684 5.239845 5.551444 26 C 3.205049 2.505160 1.524030 2.531367 3.009601 27 C 3.569686 3.563509 2.535949 3.625586 3.681188 28 C 4.204124 4.693594 3.806596 4.771749 4.692896 29 C 4.523422 5.049164 4.346903 5.122644 5.146818 30 C 4.235857 4.365414 3.842879 4.415226 4.688500 31 C 3.582361 3.090258 2.554043 3.111855 3.648933 32 H 3.129744 4.454817 5.178711 6.607732 7.554652 33 H 1.081590 2.861297 3.526466 4.816840 5.837217 34 H 4.286252 2.623732 1.931509 2.535169 3.104374 35 H 4.894159 2.767989 2.165905 1.093312 2.160811 36 H 8.138321 5.720070 5.871767 4.950026 5.679479 37 H 8.608158 6.503350 6.806559 6.303174 7.046146 38 H 10.094309 8.299856 8.557977 8.275949 8.865330 39 H 8.629067 7.271501 6.968755 7.084558 7.205312 40 H 6.840783 5.127778 4.648304 4.614649 4.772378 41 H 3.862432 3.811517 2.736677 3.877043 3.824730 42 H 5.346671 6.093770 5.429759 6.175058 6.117193 43 H 4.899794 5.042318 4.687669 5.084945 5.405495 44 H 2.747925 1.091580 2.187542 2.818087 4.240465 45 H 3.314349 1.091653 2.179216 2.761392 4.184376 46 H 5.982383 4.193079 2.765703 2.163124 1.091755 47 H 6.787222 4.713367 3.502533 2.171119 1.092226 48 H 5.787536 4.240470 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738379 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420838 23 C 6.316096 5.196789 4.265290 1.438637 2.790997 24 C 5.538874 4.937725 3.764527 2.456349 2.420411 25 C 4.154597 3.757233 2.486660 3.723963 1.399860 26 C 3.861350 6.237174 5.763763 10.335487 6.785585 27 C 4.890113 7.258684 6.596400 10.621764 7.433172 28 C 6.140460 8.542995 7.946296 11.971167 8.814872 29 C 6.575292 8.973366 8.565770 12.989008 9.583412 30 C 5.852854 8.173787 7.947286 12.763668 9.096313 31 C 4.503862 6.808006 6.584596 11.500490 7.753962 32 H 6.773967 7.998879 7.095095 8.946317 7.191435 33 H 5.693396 7.603822 7.196344 11.290181 8.066513 34 H 2.520443 4.276895 3.260460 7.141393 3.854668 35 H 2.120298 4.255844 4.327319 9.806122 5.703010 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737756 2.724222 4.589512 2.159782 38 H 6.862662 5.071583 4.650640 2.671213 3.405931 39 H 6.184773 5.878039 4.636287 2.673149 3.405366 40 H 3.773064 4.023583 2.683427 4.600162 2.149240 41 H 4.929686 7.190516 6.351828 9.893572 7.003715 42 H 7.640947 10.040326 9.644301 14.015366 10.657396 43 H 6.484592 8.710039 8.627451 13.633653 9.850289 44 H 3.350852 5.077177 4.945545 9.820644 6.065226 45 H 2.564665 3.917670 3.498744 8.054128 4.423595 46 H 2.756095 4.794440 4.178856 8.560560 5.074278 47 H 2.696589 4.495701 4.397942 9.428122 5.583124 48 H 3.437421 5.712119 5.401747 10.235213 6.524667 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398632 0.000000 25 C 2.415857 2.790821 2.408247 1.387015 0.000000 26 C 8.042891 9.093786 9.061945 7.971343 6.754712 27 C 8.751034 9.672312 9.444912 8.241353 7.146388 28 C 10.132834 11.058629 10.814644 9.593371 8.518171 29 C 10.859760 11.884549 11.769885 10.607410 9.452304 30 C 10.304327 11.425929 11.472113 10.405676 9.165765 31 C 8.940040 10.082316 10.183033 9.164730 7.896071 32 H 7.982311 8.432854 8.146252 7.365627 6.854193 33 H 9.077809 10.047874 10.109654 9.213096 8.150455 34 H 5.174330 6.057500 5.889037 4.773815 3.597113 35 H 6.796312 8.068472 8.396093 7.547150 6.170820 36 H 2.925986 4.245392 5.259718 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407018 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146542 1.083821 41 H 8.343140 9.149850 8.788604 7.530004 6.536106 42 H 11.939420 12.954796 12.814466 11.632897 10.497710 43 H 11.007504 12.181112 12.313507 11.296689 10.024902 44 H 7.008666 8.169629 8.492626 7.736716 6.502383 45 H 5.355973 6.449596 6.740481 6.029365 4.845750 46 H 6.431685 7.417050 7.286594 6.129671 4.898145 47 H 6.784163 7.936679 8.077246 7.109294 5.797340 48 H 7.829262 8.930251 8.921058 7.809574 6.527369 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381794 2.720004 2.392811 1.384562 32 H 5.554530 5.485299 6.280340 7.059649 7.113767 33 H 3.026903 3.487335 3.855249 3.856331 3.435132 34 H 3.200807 3.615166 5.001465 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062290 36 H 7.288008 8.332400 9.610030 10.006622 9.160425 37 H 8.325724 9.172188 10.535266 11.145504 10.466502 38 H 10.066370 10.689645 12.075841 12.870027 12.364820 39 H 8.212220 8.300835 9.605815 10.714737 10.652771 40 H 5.947400 6.223820 7.576528 8.563041 8.369548 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735687 3.975061 4.900000 4.950442 4.019822 45 H 3.456556 4.470870 5.687097 6.109395 5.412459 46 H 3.350324 3.701515 4.811669 5.527902 5.299256 47 H 4.010482 4.736432 5.665493 5.999399 5.443904 48 H 2.669620 3.181067 3.946564 4.291777 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409381 0.000000 33 H 2.986508 4.162658 0.000000 34 H 4.436317 4.886829 4.869246 0.000000 35 H 2.792343 7.124759 4.744672 3.536197 0.000000 36 H 7.799170 8.818279 8.532646 5.316198 5.198980 37 H 9.084518 8.445350 9.245018 5.701605 6.801156 38 H 11.008106 9.197437 10.888840 7.080202 8.937877 39 H 9.483470 7.405103 9.496049 5.052306 8.091736 40 H 7.155448 6.468604 7.561386 2.809048 5.629092 41 H 3.371487 5.128919 4.060148 3.180575 4.515074 42 H 3.388359 7.822302 4.617726 6.935594 6.025901 43 H 2.133850 7.911354 3.967269 6.558013 4.529557 44 H 2.788530 5.163080 2.713072 3.618773 2.592107 45 H 4.095024 4.590960 3.806551 2.511042 3.091585 46 H 4.293507 7.293224 6.157325 2.655557 3.062373 47 H 4.447102 8.529559 6.765464 3.931353 2.517696 48 H 3.119442 7.773433 5.643913 3.749584 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711934 2.466507 0.000000 39 H 6.289448 4.958238 4.298491 0.000000 40 H 4.747399 4.295794 4.958644 2.481677 0.000000 41 H 8.267237 8.877247 10.190202 7.484658 5.566145 42 H 11.068932 12.228637 13.944420 11.701669 9.589285 43 H 9.644357 11.083467 13.086449 11.598437 9.273411 44 H 5.964910 7.004237 8.971356 8.266938 6.075147 45 H 4.825063 5.460600 7.270206 6.604152 4.538229 46 H 5.807112 6.867436 8.445368 6.357675 4.011058 47 H 5.388754 6.974134 8.871901 7.525425 5.128799 48 H 6.710626 8.108244 9.922772 8.076077 5.683319 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467864 5.947214 4.492625 0.000000 45 H 4.550984 7.164391 6.059838 1.779223 0.000000 46 H 3.530330 6.492390 6.135798 4.755696 4.369867 47 H 4.901905 6.921626 6.028564 4.926375 4.844851 48 H 3.519745 5.195809 4.634682 4.446658 4.748149 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367019 0.0722911 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0929006180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000054 -0.000022 0.000020 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3494 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000081 -0.000004175 -0.000001981 2 9 -0.000001147 -0.000001865 -0.000000401 3 9 0.000001895 0.000004369 0.000001588 4 8 0.000000849 0.000001162 0.000000475 5 7 -0.000003063 0.000001245 0.000001496 6 7 -0.000002688 0.000001861 0.000001743 7 7 -0.000003844 0.000002668 0.000002592 8 7 0.000000779 -0.000001654 -0.000000581 9 7 0.000001120 0.000001497 0.000000283 10 6 -0.000003953 0.000003614 0.000003151 11 6 -0.000003503 0.000001828 0.000002050 12 6 -0.000001834 -0.000000549 0.000000322 13 6 -0.000000051 0.000000168 0.000000109 14 6 0.000001109 -0.000001674 -0.000001195 15 6 0.000002943 -0.000001090 -0.000001401 16 6 0.000000591 -0.000002279 -0.000001100 17 6 0.000000203 -0.000003884 -0.000001859 18 6 0.000000446 -0.000002142 -0.000001484 19 6 0.000001054 0.000000991 0.000000126 20 6 0.000000579 -0.000001419 -0.000000871 21 6 -0.000000079 -0.000002238 -0.000001275 22 6 0.000000165 -0.000001517 -0.000000876 23 6 0.000000897 0.000000065 -0.000000258 24 6 0.000001529 0.000000911 0.000000142 25 6 0.000001294 0.000000210 -0.000000281 26 6 0.000000095 0.000000587 0.000000367 27 6 0.000001356 0.000002164 0.000000540 28 6 0.000001034 0.000002871 0.000000952 29 6 0.000000689 0.000001843 0.000000759 30 6 -0.000000092 0.000000215 0.000000118 31 6 -0.000000673 -0.000000105 -0.000000127 32 1 -0.000004041 0.000004190 0.000003320 33 1 -0.000003531 0.000001369 0.000001630 34 1 0.000000595 0.000000893 0.000000243 35 1 0.000000208 -0.000002304 -0.000001411 36 1 -0.000000271 -0.000004826 -0.000002369 37 1 -0.000000878 -0.000003433 -0.000001411 38 1 -0.000000554 -0.000002086 -0.000000861 39 1 0.000002275 0.000002119 0.000000345 40 1 0.000002023 0.000000739 -0.000000263 41 1 0.000001504 0.000003058 0.000001031 42 1 0.000000716 0.000002335 0.000001001 43 1 -0.000000708 -0.000000551 -0.000000009 44 1 -0.000002734 -0.000001146 0.000000044 45 1 -0.000002140 -0.000000881 0.000000327 46 1 0.000003395 -0.000000165 -0.000001169 47 1 0.000003399 -0.000002273 -0.000002168 48 1 0.000003122 -0.000000719 -0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004826 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000109 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= 4.41D-11 DEPred=-3.70D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.11485760D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40683 0.59317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 -0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 -0.00000 0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92824 0.00000 -0.00000 0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 -0.00000 0.00000 -0.00000 1.90095 A37 1.89791 0.00000 -0.00000 0.00000 -0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 0.00000 1.98747 A40 2.13286 0.00000 0.00000 -0.00000 0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 0.00000 -0.00000 2.16267 A42 1.92615 0.00000 -0.00000 0.00000 -0.00000 1.92615 A43 2.11143 -0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A49 2.09052 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 -0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 -0.00000 0.00000 2.08741 A55 2.10433 -0.00000 -0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 -0.00000 0.00000 2.09057 A58 2.09316 0.00000 -0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 -0.00000 0.00000 2.08838 A61 2.09128 -0.00000 -0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 -0.00000 -0.00000 0.00000 -0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 -0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 -0.00000 0.00000 2.10142 A72 2.06992 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13900 D97 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 -0.00000 0.00000 -0.00000 3.13846 D100 0.00389 0.00000 -0.00000 0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 -0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 0.00000 -0.00000 -0.02307 D106 3.10558 0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 -0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 -0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.836849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963182 7.935127 6.652491 2 9 0 -2.032113 10.792599 2.892852 3 9 0 2.331511 9.568300 -0.072476 4 8 0 1.107677 8.410868 4.417639 5 7 0 1.139619 11.153841 5.063910 6 7 0 2.169622 10.877877 5.888355 7 7 0 2.736013 12.511826 4.433116 8 7 0 -0.479093 7.355694 6.488460 9 7 0 3.707069 4.240233 12.055755 10 6 0 3.099864 11.716684 5.474158 11 6 0 1.497574 12.123455 4.200616 12 6 0 -0.086604 10.387374 5.130832 13 6 0 -0.046797 9.169954 4.171859 14 6 0 -1.327768 8.298849 4.358223 15 6 0 -1.293979 7.069444 3.440504 16 6 0 -1.458102 7.853043 5.791278 17 6 0 -2.195146 7.250758 8.028162 18 6 0 -0.874526 7.014090 7.766933 19 6 0 2.936003 4.712698 11.333171 20 6 0 0.108771 6.431315 8.698231 21 6 0 -0.140800 6.387407 10.075632 22 6 0 0.780797 5.822362 10.942782 23 6 0 1.975725 5.298482 10.436287 24 6 0 2.241174 5.346176 9.063905 25 6 0 1.310419 5.910285 8.204087 26 6 0 0.049442 9.668488 2.734894 27 6 0 1.164443 9.370390 1.952904 28 6 0 1.249229 9.868024 0.661419 29 6 0 0.262423 10.663495 0.101321 30 6 0 -0.854616 10.967679 0.872870 31 6 0 -0.938849 10.468383 2.161521 32 1 0 4.072646 11.761310 5.942211 33 1 0 0.829904 12.506547 3.440817 34 1 0 1.008735 8.009103 5.298362 35 1 0 -2.196734 8.914581 4.111033 36 1 0 -2.751948 7.043090 8.929606 37 1 0 -1.053462 6.814204 10.477913 38 1 0 0.587581 5.791345 12.009053 39 1 0 3.170300 4.940267 8.680052 40 1 0 1.505463 5.945652 7.138547 41 1 0 1.961416 8.760560 2.358331 42 1 0 0.373054 11.032159 -0.911270 43 1 0 -1.659539 11.585430 0.492352 44 1 0 -0.930253 11.037345 4.891372 45 1 0 -0.179697 10.045034 6.163229 46 1 0 -0.401062 6.477162 3.649859 47 1 0 -2.177341 6.448410 3.604659 48 1 0 -1.274225 7.375610 2.392144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813203 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668274 4.225624 4.795681 0.000000 5 N 5.451301 3.860553 5.506089 2.818260 0.000000 6 N 5.965682 5.160900 6.105138 3.062167 1.347877 7 N 7.638889 5.297469 5.397067 4.412434 2.188721 8 N 2.556041 5.210814 7.472684 2.814166 4.367549 9 N 9.345574 12.642409 13.318200 9.082502 10.162464 10 C 7.242180 5.818441 5.997589 4.001682 2.080302 11 C 6.591823 3.992508 5.048127 3.739308 1.346685 12 C 4.074759 2.992953 5.795910 2.416925 1.447609 13 C 4.022889 2.865365 4.881538 1.403364 2.477730 14 C 2.840869 2.976945 5.884974 2.438743 3.838876 15 C 3.721896 3.834924 5.632893 2.919274 5.023957 16 C 1.735999 4.167895 7.189359 2.963321 4.262919 17 C 1.717763 6.240402 9.564620 5.028953 5.928026 18 C 2.540231 6.274854 8.846411 4.134959 5.338600 19 C 8.191043 11.527634 12.410925 8.052565 9.166185 20 C 3.985398 7.570113 9.576354 4.820779 6.047577 21 C 4.698848 8.635688 10.918539 6.137261 7.033898 22 C 6.073529 9.870010 11.737661 7.027425 7.944467 23 C 6.757352 10.156352 11.348657 6.831147 7.990415 24 C 6.293084 9.273963 10.065185 5.680223 7.137391 25 C 4.977057 7.951020 9.106327 4.542158 6.114308 26 C 5.237176 2.370959 3.619282 2.352255 2.969693 27 C 6.417429 3.622727 2.345928 2.645530 3.586039 28 C 7.574526 4.074474 1.341556 4.031443 4.587730 29 C 7.795277 3.615827 2.347506 4.941598 5.063320 30 C 6.859041 2.344670 3.606016 4.790957 4.645045 31 C 5.539325 1.354691 4.061545 3.675827 3.635071 32 H 8.040339 6.892392 6.634554 4.726608 3.121391 33 H 6.752794 3.380684 4.819891 4.219707 2.135455 34 H 4.197054 4.772953 5.746889 0.973076 3.156180 35 H 2.829449 2.244552 6.199524 3.356615 4.129589 36 H 2.454710 7.142785 10.642167 6.093059 6.854646 37 H 4.420108 8.620820 11.417259 6.629236 7.276914 38 H 6.774694 10.722894 12.777716 8.047481 8.791821 39 H 7.120379 9.736867 9.936247 5.870915 7.470519 40 H 4.915592 7.350732 8.112015 3.693083 5.618113 41 H 6.585804 4.512556 2.588095 2.256525 3.704498 42 H 8.827942 4.507057 2.584959 5.983988 6.025380 43 H 7.278153 2.555346 4.507364 5.757014 5.377797 44 H 4.105861 2.295229 6.118577 3.357970 2.080315 45 H 3.526879 3.832188 6.739248 2.715679 2.044150 46 H 4.207840 4.675081 5.556786 2.570019 5.122945 47 H 3.480970 4.404513 6.601877 3.911972 5.939084 48 H 4.616947 3.535663 4.887082 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447650 6.414596 0.000000 9 N 9.190151 11.290121 7.630520 0.000000 10 C 1.319282 1.359562 5.732013 9.979150 0.000000 11 C 2.202630 1.318566 5.645617 11.345936 2.086793 12 C 2.430019 3.601009 3.344889 10.006691 3.469656 13 C 3.282663 4.356650 2.974064 10.027436 4.252445 14 C 4.606998 5.853981 2.479455 10.053554 5.703580 15 C 5.700234 6.844387 3.167967 10.355553 6.711068 16 C 4.724344 6.414005 1.300721 8.886791 5.983589 17 C 6.065143 8.057264 2.307928 7.753768 7.382720 18 C 5.265429 7.373970 1.381142 6.861435 6.570158 19 C 8.260919 10.415236 6.489956 1.157538 9.132945 20 C 5.649286 7.878212 2.466404 5.387166 6.875784 21 C 6.560157 8.810366 3.730929 4.830874 7.750913 22 C 7.282466 9.536643 4.876415 3.507835 8.368211 23 C 7.200759 9.415329 5.083659 2.596174 8.190221 24 C 6.378789 8.546087 4.250992 3.510431 7.362540 25 C 5.547776 7.735172 2.869658 4.834083 6.660998 26 C 3.987745 4.264528 4.440453 11.389585 4.582985 27 C 4.332515 4.299990 5.227952 11.612539 4.652976 28 C 5.402573 4.840033 6.576725 12.943876 5.477669 29 C 6.096978 5.319721 7.230971 14.001157 6.166657 30 C 5.857403 5.286998 6.687473 13.824775 6.113163 31 C 4.870274 4.779164 5.350010 12.580551 5.370570 32 H 2.098774 2.151100 6.358158 9.699261 1.080449 33 H 3.230766 2.148938 6.126408 12.281171 3.148186 34 H 3.150494 4.899658 2.014177 8.194373 4.260267 35 H 5.106708 6.113583 3.321532 10.946371 6.145229 36 H 6.940940 8.957857 3.350043 7.703747 8.247806 37 H 6.925731 9.130312 4.066798 5.637160 8.143832 38 H 8.114099 10.352557 5.836260 3.484154 9.172026 39 H 6.637028 8.692156 4.894429 3.489061 7.496835 40 H 5.131367 7.207514 2.519781 5.651058 6.214267 41 H 4.121584 4.356229 4.998770 10.840696 4.443322 42 H 7.034654 6.027889 8.306536 15.012983 6.976944 43 H 6.654319 5.975676 7.432189 14.712739 6.891120 44 H 3.260158 3.978140 4.038414 10.910264 4.128315 45 H 2.507685 4.192817 2.725428 9.139175 3.744963 46 H 5.566469 6.846306 2.972467 9.619755 6.560270 47 H 6.612982 7.848083 3.467494 10.532016 7.687563 48 H 6.029050 6.828491 4.172821 11.315002 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823536 3.914539 2.549997 1.534531 0.000000 16 C 5.431634 2.956354 2.519633 1.506445 2.483365 17 C 7.213145 4.762229 4.813500 3.913986 4.678844 18 C 6.667165 4.353033 4.272873 3.670876 4.347067 19 C 10.385650 8.933482 8.946989 8.926931 9.259654 20 C 7.386324 5.330564 5.292673 4.938319 5.478924 21 C 8.372714 6.360324 6.527323 6.144206 6.769042 22 C 9.256045 7.441135 7.598466 7.344076 7.883152 23 C 9.257023 7.635304 7.636880 7.540432 7.922641 24 C 8.374726 6.804505 6.617265 6.602958 6.862186 25 C 7.393666 5.607218 5.359696 5.239841 5.551420 26 C 3.205042 2.505160 1.524030 2.531367 3.009600 27 C 3.569672 3.563510 2.535950 3.625586 3.681188 28 C 4.204113 4.693594 3.806596 4.771749 4.692896 29 C 4.523418 5.049163 4.346903 5.122643 5.146818 30 C 4.235860 4.365413 3.842878 4.415225 4.688499 31 C 3.582364 3.090257 2.554042 3.111854 3.648931 32 H 3.129744 4.454817 5.178714 6.607732 7.554655 33 H 1.081590 2.861299 3.526454 4.816835 5.837205 34 H 4.286246 2.623738 1.931510 2.535164 3.104366 35 H 4.894161 2.767987 2.165905 1.093312 2.160811 36 H 8.138298 5.720051 5.871759 4.950026 5.679490 37 H 8.608159 6.503356 6.806559 6.303175 7.046142 38 H 10.094325 8.299876 8.557981 8.275949 8.865317 39 H 8.629111 7.271545 6.968771 7.084553 7.205279 40 H 6.840815 5.127815 4.648319 4.614643 4.772348 41 H 3.862412 3.811518 2.736678 3.877045 3.824731 42 H 5.346667 6.093769 5.429759 6.175058 6.117192 43 H 4.899802 5.042317 4.687669 5.084944 5.405494 44 H 2.747931 1.091580 2.187542 2.818089 4.240466 45 H 3.314351 1.091653 2.179216 2.761390 4.184374 46 H 5.982373 4.193080 2.765703 2.163124 1.091755 47 H 6.787216 4.713366 3.502533 2.171119 1.092226 48 H 5.787528 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738378 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420838 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456349 2.420411 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237169 5.763763 10.335495 6.785588 27 C 4.890112 7.258680 6.596399 10.621767 7.433172 28 C 6.140459 8.542991 7.946295 11.971169 8.814872 29 C 6.575291 8.973362 8.565770 12.989013 9.583414 30 C 5.852853 8.173782 7.947286 12.763677 9.096317 31 C 4.503861 6.808000 6.584597 11.500501 7.753967 32 H 6.773958 7.998843 7.095084 8.946359 7.191439 33 H 5.693394 7.603813 7.196349 11.290215 8.066528 34 H 2.520437 4.276885 3.260455 7.141398 3.854668 35 H 2.120298 4.255844 4.327320 9.806124 5.703012 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737755 2.724222 4.589512 2.159782 38 H 6.862663 5.071583 4.650640 2.671213 3.405930 39 H 6.184770 5.878039 4.636287 2.673149 3.405366 40 H 3.773061 4.023583 2.683426 4.600162 2.149240 41 H 4.929687 7.190514 6.351827 9.893571 7.003714 42 H 7.640946 10.040323 9.644301 14.015371 10.657397 43 H 6.484590 8.710033 8.627452 13.633664 9.850293 44 H 3.350856 5.077169 4.945557 9.820685 6.065250 45 H 2.564662 3.917650 3.498753 8.054172 4.423620 46 H 2.756094 4.794447 4.178846 8.560527 5.074258 47 H 2.696590 4.495715 4.397936 9.428090 5.583106 48 H 3.437421 5.712126 5.401741 10.235188 6.524654 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093789 9.061952 7.971352 6.754719 27 C 8.751032 9.672311 9.444914 8.241358 7.146393 28 C 10.132832 11.058628 10.814645 9.593375 8.518174 29 C 10.859761 11.884552 11.769889 10.607415 9.452308 30 C 10.304332 11.425935 11.472121 10.405684 9.165771 31 C 8.940045 10.082323 10.183043 9.164739 7.896079 32 H 7.982301 8.432858 8.146284 7.365677 6.854231 33 H 9.077825 10.047896 10.109683 9.213127 8.150479 34 H 5.174325 6.057498 5.889041 4.773824 3.597122 35 H 6.796316 8.068477 8.396096 7.547150 6.170819 36 H 2.925986 4.245392 5.259719 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343135 9.149846 8.788604 7.530007 6.536110 42 H 11.939421 12.954798 12.814470 11.632901 10.497713 43 H 11.007510 12.181121 12.313517 11.296697 10.024908 44 H 7.008688 8.169658 8.492664 7.736755 6.502418 45 H 5.355991 6.449623 6.740521 6.029411 4.845791 46 H 6.431668 7.417027 7.286564 6.129636 4.898113 47 H 6.784152 7.936660 8.077217 7.109259 5.797308 48 H 7.829252 8.930236 8.921035 7.809547 6.527346 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485319 6.280365 7.059674 7.113787 33 H 3.026884 3.487303 3.855216 3.856308 3.435123 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739971 4.020298 4.968254 5.018360 4.062289 36 H 7.288001 8.332396 9.610025 10.006617 9.160418 37 H 8.325724 9.172185 10.535263 11.145504 10.466506 38 H 10.066373 10.689643 12.075839 12.870030 12.364826 39 H 8.212231 8.300842 9.605820 10.714743 10.652780 40 H 5.947408 6.223827 7.576533 8.563045 8.369554 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950437 4.019817 45 H 3.456556 4.470872 5.687098 6.109394 5.412456 46 H 3.350325 3.701517 4.811671 5.527903 5.299257 47 H 4.010481 4.736431 5.665492 5.999397 5.443902 48 H 2.669618 3.181065 3.946562 4.291776 3.922655 31 32 33 34 35 31 C 0.000000 32 H 6.409396 0.000000 33 H 2.986502 4.162658 0.000000 34 H 4.436317 4.886834 4.869235 0.000000 35 H 2.792341 7.124759 4.744675 3.536194 0.000000 36 H 7.799162 8.818232 8.532633 5.316188 5.198979 37 H 9.084522 8.445320 9.245028 5.701595 6.801163 38 H 11.008113 9.197431 10.888862 7.080197 8.937882 39 H 9.483481 7.405176 9.496085 5.052321 8.091734 40 H 7.155455 6.468657 7.561410 2.809066 5.629089 41 H 3.371487 5.128936 4.060112 3.180577 4.515074 42 H 3.388359 7.822329 4.617704 6.935595 6.025900 43 H 2.133850 7.911374 3.967270 6.558013 4.529555 44 H 2.788526 5.163079 2.713082 3.618779 2.592109 45 H 4.095022 4.590955 3.806556 2.511051 3.091580 46 H 4.293507 7.293227 6.157309 2.655548 3.062373 47 H 4.447099 8.529560 6.765455 3.931345 2.517696 48 H 3.119440 7.773440 5.643898 3.749576 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711934 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267234 8.877241 10.190196 7.484664 5.566154 42 H 11.068927 12.228638 13.944422 11.701674 9.589288 43 H 9.644349 11.083472 13.086458 11.598447 9.273416 44 H 5.964896 7.004252 8.971384 8.266982 6.075182 45 H 4.825037 5.460607 7.270230 6.604205 4.538275 46 H 5.807122 6.867426 8.445347 6.357635 4.011021 47 H 5.388773 6.974133 8.871886 7.525382 5.128760 48 H 6.710637 8.108241 9.922760 8.076044 5.683290 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947208 4.492620 0.000000 45 H 4.550987 7.164390 6.059835 1.779223 0.000000 46 H 3.530333 6.492391 6.135798 4.755698 4.369867 47 H 4.901906 6.921624 6.028561 4.926376 4.844849 48 H 3.519744 5.195808 4.634680 4.446657 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722909 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927443363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000034 0.000012 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3582 3416. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1352. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3175 2671. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000128 -0.000004331 -0.000002153 2 9 -0.000001123 -0.000001822 -0.000000557 3 9 0.000001959 0.000004328 0.000001504 4 8 0.000000751 0.000001246 0.000000398 5 7 -0.000002793 0.000001182 0.000001414 6 7 -0.000003000 0.000001870 0.000001744 7 7 -0.000004095 0.000003164 0.000002848 8 7 0.000000777 -0.000001163 -0.000001058 9 7 0.000001186 0.000001579 0.000000370 10 6 -0.000003672 0.000003252 0.000002777 11 6 -0.000003564 0.000001739 0.000002087 12 6 -0.000001872 -0.000000327 0.000000433 13 6 -0.000000134 0.000000013 -0.000000007 14 6 0.000000911 -0.000001529 -0.000000951 15 6 0.000002823 -0.000001126 -0.000001411 16 6 0.000000516 -0.000002240 -0.000001265 17 6 -0.000000177 -0.000003874 -0.000001910 18 6 0.000000437 -0.000002255 -0.000001227 19 6 0.000000748 0.000001045 -0.000000199 20 6 0.000000580 -0.000001441 -0.000000852 21 6 -0.000000147 -0.000002287 -0.000000865 22 6 0.000000296 -0.000001610 -0.000000852 23 6 0.000001035 0.000000039 -0.000000145 24 6 0.000001591 0.000000903 0.000000310 25 6 0.000001663 0.000000052 -0.000000403 26 6 0.000000225 0.000000700 0.000000186 27 6 0.000001012 0.000002203 0.000000823 28 6 0.000001216 0.000002773 0.000001035 29 6 0.000000572 0.000001903 0.000000694 30 6 -0.000000240 0.000000278 0.000000304 31 6 -0.000000395 -0.000000271 -0.000000033 32 1 -0.000004009 0.000004159 0.000003311 33 1 -0.000003467 0.000001350 0.000001752 34 1 0.000000690 0.000000848 0.000000207 35 1 0.000000352 -0.000002468 -0.000001317 36 1 -0.000000278 -0.000004884 -0.000002270 37 1 -0.000000932 -0.000003436 -0.000001433 38 1 -0.000000603 -0.000002078 -0.000000913 39 1 0.000002253 0.000002191 0.000000314 40 1 0.000002017 0.000000779 -0.000000320 41 1 0.000001494 0.000003013 0.000001009 42 1 0.000000745 0.000002367 0.000000923 43 1 -0.000000697 -0.000000505 -0.000000026 44 1 -0.000002617 -0.000001266 0.000000166 45 1 -0.000002184 -0.000000854 0.000000292 46 1 0.000003421 -0.000000200 -0.000001176 47 1 0.000003497 -0.000002244 -0.000002204 48 1 0.000003104 -0.000000766 -0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004884 RMS 0.000001840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000074 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= -1.64D-11 DEPred=-4.84D-11 R= 3.38D-01 Trust test= 3.38D-01 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.02329149D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58373 0.41627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 0.00000 -0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 0.00000 2.61867 R48 2.62909 0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.649563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963189 7.935108 6.652484 2 9 0 -2.032109 10.792606 2.892858 3 9 0 2.331506 9.568298 -0.072479 4 8 0 1.107675 8.410859 4.417635 5 7 0 1.139626 11.153833 5.063911 6 7 0 2.169634 10.877860 5.888347 7 7 0 2.736018 12.511820 4.433118 8 7 0 -0.479095 7.355696 6.488460 9 7 0 3.707074 4.240259 12.055763 10 6 0 3.099875 11.716668 5.474151 11 6 0 1.497577 12.123454 4.200623 12 6 0 -0.086598 10.387368 5.130834 13 6 0 -0.046797 9.169950 4.171859 14 6 0 -1.327770 8.298849 4.358222 15 6 0 -1.293987 7.069447 3.440500 16 6 0 -1.458104 7.853039 5.791276 17 6 0 -2.195152 7.250741 8.028155 18 6 0 -0.874530 7.014085 7.766930 19 6 0 2.936006 4.712718 11.333176 20 6 0 0.108769 6.431315 8.698231 21 6 0 -0.140806 6.387403 10.075631 22 6 0 0.780793 5.822364 10.942783 23 6 0 1.975727 5.298495 10.436290 24 6 0 2.241180 5.346194 9.063910 25 6 0 1.310423 5.910296 8.204090 26 6 0 0.049441 9.668488 2.734894 27 6 0 1.164440 9.370388 1.952902 28 6 0 1.249226 9.868025 0.661418 29 6 0 0.262422 10.663501 0.101324 30 6 0 -0.854614 10.967688 0.872876 31 6 0 -0.938847 10.468388 2.161525 32 1 0 4.072660 11.761288 5.942198 33 1 0 0.829903 12.506553 3.440832 34 1 0 1.008734 8.009098 5.298359 35 1 0 -2.196735 8.914586 4.111035 36 1 0 -2.751956 7.043065 8.929596 37 1 0 -1.053473 6.814192 10.477909 38 1 0 0.587574 5.791343 12.009053 39 1 0 3.170311 4.940293 8.680059 40 1 0 1.505471 5.945667 7.138550 41 1 0 1.961411 8.760554 2.358326 42 1 0 0.373053 11.032167 -0.911266 43 1 0 -1.659536 11.585442 0.492360 44 1 0 -0.930246 11.037342 4.891378 45 1 0 -0.179690 10.045026 6.163231 46 1 0 -0.401072 6.477162 3.649851 47 1 0 -2.177351 6.448416 3.604654 48 1 0 -1.274233 7.375616 2.392140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813210 0.000000 3 F 8.713566 5.416022 0.000000 4 O 4.668278 4.225624 4.795681 0.000000 5 N 5.451315 3.860551 5.506088 2.818261 0.000000 6 N 5.965699 5.160897 6.105129 3.062163 1.347877 7 N 7.638903 5.297464 5.397069 4.412439 2.188721 8 N 2.556041 5.210811 7.472684 2.814164 4.367543 9 N 9.345573 12.642401 13.318200 9.082499 10.162445 10 C 7.242196 5.818438 5.997582 4.001682 2.080302 11 C 6.591836 3.992504 5.048134 3.739315 1.346685 12 C 4.074772 2.992953 5.795910 2.416925 1.447609 13 C 4.022894 2.865365 4.881538 1.403364 2.477730 14 C 2.840869 2.976946 5.884974 2.438743 3.838876 15 C 3.721887 3.834925 5.632893 2.919274 5.023957 16 C 1.735999 4.167896 7.189359 2.963322 4.262921 17 C 1.717763 6.240405 9.564621 5.028955 5.928036 18 C 2.540231 6.274854 8.846412 4.134959 5.338600 19 C 8.191043 11.527626 12.410925 8.052562 9.166168 20 C 3.985398 7.570110 9.576355 4.820778 6.047571 21 C 4.698848 8.635685 10.918542 6.137263 7.033896 22 C 6.073529 9.870006 11.737663 7.027426 7.944461 23 C 6.757352 10.156346 11.348658 6.831145 7.990401 24 C 6.293084 9.273957 10.065184 5.680218 7.137372 25 C 4.977058 7.951015 9.106326 4.542154 6.114292 26 C 5.237180 2.370959 3.619282 2.352255 2.969692 27 C 6.417431 3.622727 2.345928 2.645530 3.586038 28 C 7.574528 4.074474 1.341556 4.031443 4.587729 29 C 7.795280 3.615827 2.347506 4.941598 5.063318 30 C 6.859045 2.344670 3.606016 4.790957 4.645043 31 C 5.539330 1.354691 4.061545 3.675827 3.635069 32 H 8.040356 6.892388 6.634543 4.726606 3.121391 33 H 6.752804 3.380680 4.819907 4.219716 2.135455 34 H 4.197058 4.772953 5.746889 0.973076 3.156178 35 H 2.829451 2.244553 6.199524 3.356615 4.129589 36 H 2.454710 7.142789 10.642169 6.093062 6.854658 37 H 4.420107 8.620818 11.417262 6.629240 7.276918 38 H 6.774694 10.722890 12.777719 8.047483 8.791817 39 H 7.120379 9.736859 9.936244 5.870908 7.470494 40 H 4.915593 7.350727 8.112012 3.693074 5.618092 41 H 6.585806 4.512556 2.588095 2.256525 3.704498 42 H 8.827944 4.507057 2.584959 5.983988 6.025378 43 H 7.278158 2.555346 4.507364 5.757014 5.377794 44 H 4.105874 2.295229 6.118578 3.357970 2.080314 45 H 3.526895 3.832189 6.739247 2.715679 2.044150 46 H 4.207832 4.675081 5.556784 2.570018 5.122945 47 H 3.480957 4.404514 6.601876 3.911971 5.939084 48 H 4.616939 3.535663 4.887081 3.293607 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447644 6.414592 0.000000 9 N 9.190130 11.290102 7.630519 0.000000 10 C 1.319282 1.359562 5.732008 9.979129 0.000000 11 C 2.202630 1.318566 5.645613 11.345919 2.086793 12 C 2.430019 3.601009 3.344882 10.006675 3.469656 13 C 3.282660 4.356651 2.974061 10.027430 4.252444 14 C 4.606996 5.853982 2.479455 10.053554 5.703580 15 C 5.700231 6.844389 3.167972 10.355563 6.711067 16 C 4.724346 6.414008 1.300721 8.886791 5.983592 17 C 6.065157 8.057275 2.307928 7.753767 7.382733 18 C 5.265431 7.373971 1.381142 6.861435 6.570161 19 C 8.260900 10.415219 6.489956 1.157538 9.132927 20 C 5.649280 7.878208 2.466405 5.387165 6.875780 21 C 6.560159 8.810366 3.730929 4.830873 7.750916 22 C 7.282461 9.536638 4.876415 3.507834 8.368208 23 C 7.200743 9.415316 5.083659 2.596174 8.190206 24 C 6.378766 8.546069 4.250993 3.510431 7.362518 25 C 5.547756 7.735158 2.869659 4.834082 6.660980 26 C 3.987739 4.264528 4.440451 11.389581 4.582981 27 C 4.332507 4.299992 5.227951 11.612537 4.652970 28 C 5.402565 4.840034 6.576724 12.943874 5.477662 29 C 6.096971 5.319719 7.230970 14.001153 6.166650 30 C 5.857397 5.286995 6.687472 13.824770 6.113157 31 C 4.870269 4.779161 5.350008 12.580545 5.370565 32 H 2.098774 2.151100 6.358153 9.699238 1.080449 33 H 3.230766 2.148938 6.126405 12.281155 3.148186 34 H 3.150488 4.899660 2.014176 8.194370 4.260264 35 H 5.106707 6.113582 3.321531 10.946369 6.145228 36 H 6.940958 8.957871 3.350043 7.703747 8.247824 37 H 6.925742 9.130318 4.066798 5.637159 8.143843 38 H 8.114099 10.352556 5.836260 3.484153 9.172027 39 H 6.636996 8.692131 4.894430 3.489060 7.496804 40 H 5.131340 7.207495 2.519782 5.651058 6.214242 41 H 4.121576 4.356234 4.998769 10.840696 4.443317 42 H 7.034647 6.027887 8.306536 15.012980 6.976937 43 H 6.654314 5.975671 7.432187 14.712733 6.891114 44 H 3.260159 3.978138 4.038406 10.910247 4.128315 45 H 2.507687 4.192817 2.725419 9.139157 3.744965 46 H 5.566465 6.846309 2.972475 9.619769 6.560268 47 H 6.612980 7.848084 3.467501 10.532030 7.687562 48 H 6.029046 6.828492 4.172826 11.315012 6.890308 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333032 1.550266 0.000000 14 C 4.757628 2.549382 1.560270 0.000000 15 C 5.823539 3.914539 2.549997 1.534531 0.000000 16 C 5.431636 2.956355 2.519634 1.506445 2.483365 17 C 7.213154 4.762236 4.813503 3.913986 4.678840 18 C 6.667165 4.353031 4.272872 3.670877 4.347069 19 C 10.385634 8.933467 8.946983 8.926932 9.259663 20 C 7.386319 5.330557 5.292671 4.938320 5.478930 21 C 8.372711 6.360320 6.527322 6.144206 6.769046 22 C 9.256038 7.441128 7.598464 7.344077 7.883158 23 C 9.257010 7.635292 7.636876 7.540433 7.922650 24 C 8.374709 6.804489 6.617259 6.602960 6.862197 25 C 7.393653 5.607204 5.359690 5.239842 5.551430 26 C 3.205045 2.505160 1.524030 2.531367 3.009600 27 C 3.569678 3.563510 2.535950 3.625586 3.681187 28 C 4.204118 4.693594 3.806596 4.771748 4.692895 29 C 4.523420 5.049163 4.346903 5.122643 5.146817 30 C 4.235859 4.365413 3.842878 4.415225 4.688499 31 C 3.582363 3.090257 2.554043 3.111854 3.648931 32 H 3.129744 4.454817 5.178712 6.607731 7.554652 33 H 1.081590 2.861298 3.526460 4.816838 5.837211 34 H 4.286248 2.623735 1.931509 2.535166 3.104369 35 H 4.894160 2.767988 2.165905 1.093312 2.160811 36 H 8.138309 5.720060 5.871762 4.950026 5.679485 37 H 8.608162 6.503357 6.806561 6.303175 7.046143 38 H 10.094321 8.299870 8.557980 8.275949 8.865321 39 H 8.629090 7.271526 6.968763 7.084554 7.205292 40 H 6.840799 5.127798 4.648311 4.614645 4.772361 41 H 3.862421 3.811518 2.736678 3.877044 3.824730 42 H 5.346669 6.093769 5.429759 6.175058 6.117192 43 H 4.899799 5.042317 4.687669 5.084944 5.405494 44 H 2.747928 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091653 2.179216 2.761391 4.184375 46 H 5.982377 4.193080 2.765703 2.163124 1.091755 47 H 6.787219 4.713366 3.502532 2.171119 1.092226 48 H 5.787530 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721930 1.400517 22 C 5.972799 4.403586 3.774432 2.455333 2.420837 23 C 6.316095 5.196789 4.265290 1.438636 2.790997 24 C 5.538873 4.937725 3.764527 2.456348 2.420410 25 C 4.154596 3.757233 2.486660 3.723963 1.399860 26 C 3.861349 6.237172 5.763763 10.335491 6.785587 27 C 4.890113 7.258682 6.596400 10.621765 7.433172 28 C 6.140460 8.542993 7.946296 11.971167 8.814872 29 C 6.575292 8.973364 8.565770 12.989010 9.583413 30 C 5.852853 8.173784 7.947286 12.763672 9.096316 31 C 4.503861 6.808002 6.584597 11.500496 7.753965 32 H 6.773961 7.998858 7.095088 8.946339 7.191437 33 H 5.693396 7.603818 7.196348 11.290201 8.066523 34 H 2.520439 4.276889 3.260456 7.141395 3.854667 35 H 2.120298 4.255844 4.327320 9.806123 5.703012 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817412 2.737755 2.724222 4.589512 2.159782 38 H 6.862663 5.071583 4.650639 2.671212 3.405930 39 H 6.184771 5.878039 4.636287 2.673148 3.405366 40 H 3.773062 4.023584 2.683427 4.600161 2.149240 41 H 4.929687 7.190515 6.351827 9.893571 7.003715 42 H 7.640946 10.040324 9.644301 14.015368 10.657397 43 H 6.484591 8.710036 8.627451 13.633658 9.850291 44 H 3.350856 5.077175 4.945554 9.820669 6.065242 45 H 2.564664 3.917660 3.498751 8.054154 4.423611 46 H 2.756094 4.794444 4.178850 8.560539 5.074266 47 H 2.696590 4.495709 4.397939 9.428103 5.583114 48 H 3.437421 5.712123 5.401743 10.235197 6.524659 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407386 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093788 9.061949 7.971348 6.754715 27 C 8.751034 9.672312 9.444913 8.241355 7.146390 28 C 10.132834 11.058629 10.814644 9.593372 8.518172 29 C 10.859761 11.884551 11.769887 10.607412 9.452305 30 C 10.304331 11.425933 11.472117 10.405680 9.165767 31 C 8.940043 10.082321 10.183038 9.164734 7.896075 32 H 7.982306 8.432856 8.146269 7.365653 6.854212 33 H 9.077821 10.047889 10.109671 9.213113 8.150468 34 H 5.174327 6.057498 5.889039 4.773819 3.597118 35 H 6.796315 8.068475 8.396095 7.547150 6.170819 36 H 2.925986 4.245392 5.259719 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343138 9.149848 8.788604 7.530005 6.536108 42 H 11.939422 12.954798 12.814468 11.632898 10.497711 43 H 11.007508 12.181117 12.313513 11.296693 10.024905 44 H 7.008682 8.169648 8.492650 7.736739 6.502404 45 H 5.355986 6.449614 6.740505 6.029392 4.845774 46 H 6.431675 7.417036 7.286575 6.129650 4.898126 47 H 6.784156 7.936667 8.077229 7.109274 5.797322 48 H 7.829256 8.930242 8.921044 7.809558 6.527355 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554538 5.485310 6.280355 7.059664 7.113779 33 H 3.026893 3.487318 3.855231 3.856318 3.435128 34 H 3.200808 3.615168 5.001467 5.883198 5.640055 35 H 2.739971 4.020297 4.968254 5.018360 4.062289 36 H 7.288004 8.332398 9.610027 10.006619 9.160421 37 H 8.325726 9.172188 10.535266 11.145505 10.466506 38 H 10.066372 10.689645 12.075841 12.870029 12.364824 39 H 8.212225 8.300837 9.605817 10.714739 10.652775 40 H 5.947403 6.223822 7.576529 8.563042 8.369550 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975059 4.899996 4.950438 4.019818 45 H 3.456555 4.470872 5.687097 6.109394 5.412457 46 H 3.350324 3.701516 4.811670 5.527903 5.299256 47 H 4.010481 4.736431 5.665492 5.999397 5.443902 48 H 2.669617 3.181065 3.946562 4.291776 3.922655 31 32 33 34 35 31 C 0.000000 32 H 6.409390 0.000000 33 H 2.986506 4.162658 0.000000 34 H 4.436317 4.886830 4.869239 0.000000 35 H 2.792342 7.124758 4.744675 3.536195 0.000000 36 H 7.799166 8.818252 8.532640 5.316191 5.198980 37 H 9.084522 8.445335 9.245028 5.701600 6.801161 38 H 11.008111 9.197434 10.888855 7.080199 8.937880 39 H 9.483475 7.405140 9.496068 5.052314 8.091734 40 H 7.155451 6.468630 7.561398 2.809056 5.629090 41 H 3.371487 5.128929 4.060128 3.180578 4.515074 42 H 3.388359 7.822319 4.617714 6.935595 6.025900 43 H 2.133850 7.911367 3.967271 6.558013 4.529555 44 H 2.788526 5.163080 2.713078 3.618776 2.592108 45 H 4.095022 4.590958 3.806554 2.511047 3.091581 46 H 4.293507 7.293224 6.157316 2.655552 3.062373 47 H 4.447099 8.529558 6.765460 3.931348 2.517696 48 H 3.119440 7.773435 5.643905 3.749579 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711934 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267236 8.877245 10.190199 7.484660 5.566149 42 H 11.068929 12.228639 13.944421 11.701671 9.589286 43 H 9.644352 11.083471 13.086455 11.598442 9.273412 44 H 5.964904 7.004250 8.971375 8.266963 6.075167 45 H 4.825049 5.460607 7.270223 6.604183 4.538255 46 H 5.807117 6.867430 8.445355 6.357651 4.011036 47 H 5.388765 6.974133 8.871892 7.525401 5.128777 48 H 6.710632 8.108242 9.922764 8.076057 5.683302 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467863 5.947209 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530332 6.492391 6.135798 4.755697 4.369867 47 H 4.901905 6.921624 6.028561 4.926375 4.844850 48 H 3.519744 5.195807 4.634680 4.446656 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367021 0.0722910 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0928688467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000013 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3098 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1631 132. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 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 -0.000000047 -0.000004211 -0.000002049 2 9 -0.000001211 -0.000001820 -0.000000515 3 9 0.000001931 0.000004351 0.000001550 4 8 0.000000729 0.000001264 0.000000389 5 7 -0.000002948 0.000001011 0.000001460 6 7 -0.000002898 0.000002046 0.000001953 7 7 -0.000003992 0.000003066 0.000002823 8 7 0.000000755 -0.000001463 -0.000000719 9 7 0.000001207 0.000001496 0.000000376 10 6 -0.000003762 0.000003265 0.000002786 11 6 -0.000003438 0.000001843 0.000001912 12 6 -0.000001952 -0.000000428 0.000000422 13 6 0.000000012 0.000000079 0.000000063 14 6 0.000000973 -0.000001549 -0.000001116 15 6 0.000002847 -0.000001161 -0.000001452 16 6 0.000000576 -0.000002232 -0.000001275 17 6 0.000000135 -0.000003888 -0.000001879 18 6 0.000000425 -0.000002216 -0.000001324 19 6 0.000001125 0.000000873 0.000000168 20 6 0.000000563 -0.000001421 -0.000000903 21 6 -0.000000154 -0.000002210 -0.000001146 22 6 -0.000000073 -0.000001430 -0.000000725 23 6 0.000000920 0.000000076 -0.000000196 24 6 0.000001597 0.000000914 -0.000000151 25 6 0.000001380 0.000000178 -0.000000396 26 6 0.000000246 0.000000613 0.000000298 27 6 0.000001103 0.000002230 0.000000733 28 6 0.000001132 0.000002844 0.000000993 29 6 0.000000625 0.000001839 0.000000745 30 6 -0.000000161 0.000000265 0.000000146 31 6 -0.000000420 -0.000000241 -0.000000053 32 1 -0.000004064 0.000004191 0.000003324 33 1 -0.000003488 0.000001305 0.000001686 34 1 0.000000677 0.000000850 0.000000191 35 1 0.000000279 -0.000002424 -0.000001320 36 1 -0.000000252 -0.000004827 -0.000002340 37 1 -0.000000870 -0.000003433 -0.000001409 38 1 -0.000000571 -0.000002083 -0.000000827 39 1 0.000002341 0.000002103 0.000000314 40 1 0.000002037 0.000000741 -0.000000236 41 1 0.000001496 0.000003036 0.000001037 42 1 0.000000724 0.000002350 0.000000958 43 1 -0.000000732 -0.000000521 -0.000000029 44 1 -0.000002622 -0.000001237 0.000000156 45 1 -0.000002170 -0.000000837 0.000000279 46 1 0.000003427 -0.000000191 -0.000001161 47 1 0.000003464 -0.000002253 -0.000002190 48 1 0.000003101 -0.000000752 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004827 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000054 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 3.23D-11 DEPred=-1.65D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-6.81677262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 -0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 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0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.729961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963165 7.935179 6.652512 2 9 0 -2.032122 10.792580 2.892834 3 9 0 2.331525 9.568299 -0.072467 4 8 0 1.107683 8.410890 4.417654 5 7 0 1.139600 11.153865 5.063907 6 7 0 2.169592 10.877922 5.888375 7 7 0 2.736000 12.511841 4.433109 8 7 0 -0.479091 7.355690 6.488462 9 7 0 3.707057 4.240168 12.055732 10 6 0 3.099837 11.716724 5.474176 11 6 0 1.497567 12.123461 4.200597 12 6 0 -0.086619 10.387391 5.130824 13 6 0 -0.046797 9.169964 4.171861 14 6 0 -1.327761 8.298849 4.358227 15 6 0 -1.293958 7.069439 3.440518 16 6 0 -1.458095 7.853054 5.791285 17 6 0 -2.195131 7.250804 8.028181 18 6 0 -0.874519 7.014105 7.766941 19 6 0 2.935994 4.712647 11.333153 20 6 0 0.108774 6.431313 8.698233 21 6 0 -0.140787 6.387412 10.075636 22 6 0 0.780807 5.822351 10.942780 23 6 0 1.975721 5.298448 10.436276 24 6 0 2.241160 5.346135 9.063892 25 6 0 1.310408 5.910260 8.204081 26 6 0 0.049444 9.668487 2.734892 27 6 0 1.164451 9.370393 1.952909 28 6 0 1.249237 9.868018 0.661421 29 6 0 0.262426 10.663476 0.101313 30 6 0 -0.854619 10.967656 0.872856 31 6 0 -0.938852 10.468368 2.161510 32 1 0 4.072611 11.761364 5.942244 33 1 0 0.829908 12.506534 3.440779 34 1 0 1.008735 8.009122 5.298374 35 1 0 -2.196731 8.914573 4.111029 36 1 0 -2.751930 7.043154 8.929631 37 1 0 -1.053438 6.814226 10.477924 38 1 0 0.587599 5.791338 12.009052 39 1 0 3.170275 4.940208 8.680032 40 1 0 1.505445 5.945622 7.138539 41 1 0 1.961428 8.760574 2.358344 42 1 0 0.373058 11.032134 -0.911280 43 1 0 -1.659546 11.585396 0.492329 44 1 0 -0.930270 11.037356 4.891351 45 1 0 -0.179718 10.045060 6.163223 46 1 0 -0.401038 6.477165 3.649881 47 1 0 -2.177317 6.448399 3.604673 48 1 0 -1.274201 7.375597 2.392155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813186 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668265 4.225624 4.795683 0.000000 5 N 5.451265 3.860558 5.506092 2.818257 0.000000 6 N 5.965638 5.160905 6.105159 3.062175 1.347877 7 N 7.638853 5.297480 5.397060 4.412420 2.188721 8 N 2.556041 5.210821 7.472683 2.814168 4.367567 9 N 9.345574 12.642428 13.318194 9.082506 10.162512 10 C 7.242137 5.818451 5.997606 4.001681 2.080302 11 C 6.591792 3.992517 5.048110 3.739292 1.346685 12 C 4.074727 2.992951 5.795910 2.416925 1.447609 13 C 4.022876 2.865364 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884975 2.438744 3.838876 15 C 3.721917 3.834921 5.632894 2.919276 5.023956 16 C 1.735999 4.167894 7.189359 2.963319 4.262916 17 C 1.717763 6.240395 9.564617 5.028945 5.928004 18 C 2.540230 6.274858 8.846409 4.134956 5.338603 19 C 8.191043 11.527652 12.410919 8.052568 9.166230 20 C 3.985398 7.570122 9.576351 4.820778 6.047596 21 C 4.698848 8.635699 10.918534 6.137256 7.033910 22 C 6.073530 9.870024 11.737654 7.027422 7.944490 23 C 6.757352 10.156368 11.348652 6.831149 7.990454 24 C 6.293083 9.273977 10.065182 5.680231 7.137439 25 C 4.977056 7.951031 9.106326 4.542167 6.114348 26 C 5.237167 2.370959 3.619282 2.352256 2.969697 27 C 6.417423 3.622727 2.345928 2.645531 3.586043 28 C 7.574522 4.074474 1.341556 4.031445 4.587735 29 C 7.795271 3.615827 2.347506 4.941599 5.063325 30 C 6.859032 2.344670 3.606016 4.790957 4.645051 31 C 5.539314 1.354691 4.061545 3.675828 3.635077 32 H 8.040294 6.892402 6.634581 4.726611 3.121391 33 H 6.752772 3.380695 4.819852 4.219684 2.135455 34 H 4.197041 4.772952 5.746890 0.973076 3.156186 35 H 2.829447 2.244550 6.199525 3.356615 4.129589 36 H 2.454710 7.142775 10.642164 6.093050 6.854617 37 H 4.420109 8.620830 11.417252 6.629227 7.276913 38 H 6.774695 10.722909 12.777708 8.047476 8.791839 39 H 7.120378 9.736881 9.936246 5.870928 7.470578 40 H 4.915591 7.350741 8.112016 3.693099 5.618161 41 H 6.585801 4.512556 2.588095 2.256527 3.704499 42 H 8.827937 4.507057 2.584959 5.983989 6.025385 43 H 7.278143 2.555346 4.507364 5.757015 5.377803 44 H 4.105832 2.295227 6.118572 3.357970 2.080315 45 H 3.526837 3.832184 6.739249 2.715681 2.044149 46 H 4.207861 4.675079 5.556788 2.570021 5.122944 47 H 3.481005 4.404509 6.601878 3.911973 5.939083 48 H 4.616966 3.535661 4.887082 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447667 6.414606 0.000000 9 N 9.190206 11.290169 7.630518 0.000000 10 C 1.319282 1.359561 5.732025 9.979203 0.000000 11 C 2.202630 1.318567 5.645630 11.345982 2.086793 12 C 2.430018 3.601009 3.344911 10.006732 3.469656 13 C 3.282669 4.356644 2.974072 10.027449 4.252448 14 C 4.606999 5.853978 2.479454 10.053550 5.703580 15 C 5.700239 6.844381 3.167951 10.355522 6.711070 16 C 4.724337 6.413998 1.300721 8.886790 5.983582 17 C 6.065110 8.057239 2.307928 7.753768 7.382687 18 C 5.265426 7.373967 1.381142 6.861435 6.570153 19 C 8.260969 10.415279 6.489955 1.157538 9.132993 20 C 5.649301 7.878224 2.466404 5.387166 6.875796 21 C 6.560159 8.810371 3.730929 4.830874 7.750913 22 C 7.282482 9.536660 4.876415 3.507835 8.368224 23 C 7.200800 9.415364 5.083658 2.596174 8.190259 24 C 6.378848 8.546131 4.250990 3.510431 7.362594 25 C 5.547825 7.735206 2.869656 4.834082 6.661040 26 C 3.987758 4.264527 4.440457 11.389594 4.582996 27 C 4.332533 4.299984 5.227953 11.612541 4.652990 28 C 5.402593 4.840031 6.576726 12.943876 5.477686 29 C 6.096995 5.319726 7.230973 14.001161 6.166676 30 C 5.857417 5.287008 6.687477 13.824786 6.113180 31 C 4.870285 4.779172 5.350015 12.580564 5.370583 32 H 2.098774 2.151100 6.358168 9.699318 1.080449 33 H 3.230766 2.148938 6.126421 12.281214 3.148186 34 H 3.150509 4.899654 2.014177 8.194379 4.260273 35 H 5.106708 6.113584 3.321534 10.946373 6.145229 36 H 6.940898 8.957825 3.350043 7.703749 8.247763 37 H 6.925714 9.130304 4.066800 5.637160 8.143812 38 H 8.114107 10.352569 5.836260 3.484154 9.172031 39 H 6.637106 8.692214 4.894426 3.489060 7.496910 40 H 5.131431 7.207555 2.519776 5.651058 6.214323 41 H 4.121603 4.356216 4.998770 10.840693 4.443332 42 H 7.034672 6.027895 8.306538 15.012986 6.976964 43 H 6.654331 5.975690 7.432193 14.712753 6.891137 44 H 3.260156 3.978144 4.038439 10.910313 4.128315 45 H 2.507680 4.192817 2.725456 9.139226 3.744960 46 H 5.566476 6.846296 2.972447 9.619716 6.560271 47 H 6.612986 7.848077 3.467476 10.531977 7.687564 48 H 6.029058 6.828485 4.172808 11.314971 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333021 1.550266 0.000000 14 C 4.757623 2.549382 1.560270 0.000000 15 C 5.823528 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956353 2.519633 1.506445 2.483365 17 C 7.213127 4.762214 4.813493 3.913986 4.678852 18 C 6.667168 4.353041 4.272874 3.670875 4.347060 19 C 10.385692 8.933522 8.947001 8.926928 9.259625 20 C 7.386340 5.330586 5.292679 4.938317 5.478908 21 C 8.372726 6.360341 6.527326 6.144206 6.769030 22 C 9.256066 7.441160 7.598472 7.344075 7.883135 23 C 9.257058 7.635340 7.636891 7.540429 7.922616 24 C 8.374767 6.804546 6.617279 6.602954 6.862155 25 C 7.393698 5.607254 5.359708 5.239836 5.551392 26 C 3.205035 2.505160 1.524030 2.531366 3.009599 27 C 3.569658 3.563510 2.535950 3.625587 3.681188 28 C 4.204101 4.693594 3.806596 4.771749 4.692896 29 C 4.523413 5.049162 4.346903 5.122643 5.146817 30 C 4.235862 4.365412 3.842878 4.415224 4.688497 31 C 3.582366 3.090256 2.554042 3.111853 3.648929 32 H 3.129744 4.454817 5.178719 6.607733 7.554659 33 H 1.081590 2.861300 3.526441 4.816830 5.837192 34 H 4.286241 2.623746 1.931511 2.535159 3.104357 35 H 4.894162 2.767986 2.165904 1.093312 2.160812 36 H 8.138274 5.720030 5.871749 4.950027 5.679502 37 H 8.608161 6.503363 6.806559 6.303177 7.046138 38 H 10.094344 8.299897 8.557986 8.275949 8.865302 39 H 8.629161 7.271592 6.968787 7.084547 7.205242 40 H 6.840852 5.127855 4.648334 4.614636 4.772314 41 H 3.862392 3.811518 2.736679 3.877046 3.824732 42 H 5.346663 6.093768 5.429759 6.175057 6.117192 43 H 4.899809 5.042316 4.687668 5.084943 5.405492 44 H 2.747937 1.091580 2.187542 2.818091 4.240466 45 H 3.314353 1.091654 2.179216 2.761388 4.184373 46 H 5.982362 4.193080 2.765704 2.163124 1.091755 47 H 6.787210 4.713365 3.502532 2.171118 1.092227 48 H 5.787519 4.240467 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403586 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538870 4.937726 3.764526 2.456348 2.420410 25 C 4.154593 3.757234 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763763 10.335503 6.785591 27 C 4.890112 7.258676 6.596398 10.621768 7.433172 28 C 6.140459 8.542988 7.946294 11.971169 8.814871 29 C 6.575291 8.973358 8.565770 12.989018 9.583415 30 C 5.852852 8.173778 7.947287 12.763687 9.096322 31 C 4.503860 6.807994 6.584598 11.500513 7.753972 32 H 6.773949 7.998805 7.095075 8.946408 7.191448 33 H 5.693392 7.603803 7.196355 11.290254 8.066546 34 H 2.520431 4.276874 3.260449 7.141403 3.854666 35 H 2.120299 4.255844 4.327322 9.806127 5.703015 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817415 2.737755 2.724223 4.589512 2.159782 38 H 6.862664 5.071583 4.650640 2.671212 3.405930 39 H 6.184767 5.878040 4.636286 2.673148 3.405366 40 H 3.773057 4.023583 2.683425 4.600162 2.149239 41 H 4.929687 7.190510 6.351824 9.893568 7.003712 42 H 7.640946 10.040319 9.644300 14.015374 10.657398 43 H 6.484589 8.710029 8.627454 13.633677 9.850299 44 H 3.350859 5.077160 4.945571 9.820731 6.065277 45 H 2.564659 3.917630 3.498764 8.054220 4.423649 46 H 2.756093 4.794454 4.178836 8.560489 5.074236 47 H 2.696592 4.495730 4.397929 9.428053 5.583087 48 H 3.437421 5.712134 5.401735 10.235159 6.524639 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790821 2.408246 1.387015 0.000000 26 C 8.042895 9.093793 9.061959 7.971360 6.754726 27 C 8.751030 9.672309 9.444915 8.241361 7.146396 28 C 10.132830 11.058626 10.814645 9.593376 8.518175 29 C 10.859762 11.884554 11.769893 10.607419 9.452311 30 C 10.304337 11.425942 11.472129 10.405692 9.165776 31 C 8.940051 10.082332 10.183053 9.164749 7.896087 32 H 7.982294 8.432865 8.146322 7.365736 6.854275 33 H 9.077843 10.047922 10.109716 9.213161 8.150506 34 H 5.174319 6.057494 5.889045 4.773834 3.597132 35 H 6.796322 8.068481 8.396098 7.547150 6.170818 36 H 2.925986 4.245393 5.259721 5.275305 4.279307 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873660 3.407017 2.153993 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146543 1.083821 41 H 8.343129 9.149839 8.788601 7.530008 6.536111 42 H 11.939422 12.954800 12.814473 11.632903 10.497715 43 H 11.007518 12.181131 12.313528 11.296707 10.024915 44 H 7.008714 8.169691 8.492705 7.736799 6.502455 45 H 5.356013 6.449654 6.740565 6.029463 4.845838 46 H 6.431649 7.417001 7.286529 6.129596 4.898077 47 H 6.784138 7.936639 8.077184 7.109219 5.797272 48 H 7.829241 8.930219 8.921010 7.809516 6.527319 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554558 5.485338 6.280390 7.059699 7.113808 33 H 3.026865 3.487270 3.855182 3.856285 3.435114 34 H 3.200808 3.615169 5.001467 5.883198 5.640055 35 H 2.739970 4.020298 4.968254 5.018360 4.062288 36 H 7.287994 8.332391 9.610021 10.006612 9.160411 37 H 8.325725 9.172181 10.535259 11.145505 10.466511 38 H 10.066376 10.689640 12.075836 12.870032 12.364834 39 H 8.212241 8.300847 9.605823 10.714748 10.652789 40 H 5.947417 6.223833 7.576536 8.563048 8.369559 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975055 4.899991 4.950432 4.019812 45 H 3.456556 4.470874 5.687098 6.109393 5.412455 46 H 3.350325 3.701518 4.811673 5.527904 5.299256 47 H 4.010479 4.736431 5.665492 5.999396 5.443899 48 H 2.669615 3.181064 3.946561 4.291775 3.922653 31 32 33 34 35 31 C 0.000000 32 H 6.409411 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436317 4.886842 4.869225 0.000000 35 H 2.792340 7.124760 4.744677 3.536190 0.000000 36 H 7.799155 8.818183 8.532619 5.316176 5.198979 37 H 9.084527 8.445292 9.245040 5.701585 6.801171 38 H 11.008122 9.197428 10.888887 7.080192 8.937888 39 H 9.483492 7.405260 9.496125 5.052336 8.091732 40 H 7.155462 6.468719 7.561437 2.809085 5.629084 41 H 3.371488 5.128954 4.060075 3.180578 4.515075 42 H 3.388359 7.822356 4.617681 6.935596 6.025900 43 H 2.133850 7.911394 3.967270 6.558013 4.529553 44 H 2.788522 5.163078 2.713092 3.618786 2.592109 45 H 4.095020 4.590951 3.806560 2.511061 3.091576 46 H 4.293507 7.293232 6.157292 2.655538 3.062373 47 H 4.447096 8.529562 6.765446 3.931336 2.517695 48 H 3.119438 7.773447 5.643882 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309652 0.000000 38 H 4.711934 2.466506 0.000000 39 H 6.289451 4.958237 4.298490 0.000000 40 H 4.747402 4.295794 4.958643 2.481677 0.000000 41 H 8.267230 8.877233 10.190188 7.484668 5.566160 42 H 11.068922 12.228638 13.944423 11.701678 9.589290 43 H 9.644342 11.083480 13.086469 11.598456 9.273420 44 H 5.964880 7.004269 8.971415 8.267030 6.075221 45 H 4.825010 5.460615 7.270257 6.604264 4.538326 46 H 5.807133 6.867415 8.445324 6.357589 4.010978 47 H 5.388793 6.974131 8.871869 7.525334 5.128716 48 H 6.710648 8.108238 9.922745 8.076007 5.683257 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947203 4.492615 0.000000 45 H 4.550990 7.164389 6.059833 1.779224 0.000000 46 H 3.530336 6.492393 6.135797 4.755699 4.369868 47 H 4.901907 6.921623 6.028558 4.926377 4.844847 48 H 3.519744 5.195807 4.634678 4.446656 4.748145 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925305816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000050 0.000018 -0.000016 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1527. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2202 1156. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000100 -0.000004317 -0.000002136 2 9 -0.000001221 -0.000001781 -0.000000630 3 9 0.000001959 0.000004325 0.000001533 4 8 0.000000673 0.000001383 0.000000325 5 7 -0.000002603 0.000000846 0.000001371 6 7 -0.000003191 0.000002101 0.000002124 7 7 -0.000004239 0.000003489 0.000003039 8 7 0.000000854 -0.000001237 -0.000000902 9 7 0.000001291 0.000001509 0.000000473 10 6 -0.000003616 0.000002929 0.000002379 11 6 -0.000003354 0.000001878 0.000001864 12 6 -0.000002025 -0.000000222 0.000000503 13 6 0.000000020 -0.000000195 0.000000083 14 6 0.000000763 -0.000001432 -0.000001031 15 6 0.000002759 -0.000001202 -0.000001487 16 6 0.000000644 -0.000002123 -0.000001336 17 6 -0.000000052 -0.000003847 -0.000001942 18 6 0.000000423 -0.000002255 -0.000001269 19 6 0.000000841 0.000000964 -0.000000128 20 6 0.000000521 -0.000001435 -0.000000864 21 6 -0.000000207 -0.000002204 -0.000000895 22 6 -0.000000015 -0.000001476 -0.000000661 23 6 0.000001010 0.000000068 -0.000000144 24 6 0.000001685 0.000000875 -0.000000067 25 6 0.000001622 0.000000056 -0.000000462 26 6 0.000000303 0.000000721 0.000000222 27 6 0.000000932 0.000002268 0.000000868 28 6 0.000001325 0.000002780 0.000000973 29 6 0.000000477 0.000001865 0.000000763 30 6 -0.000000259 0.000000315 0.000000234 31 6 -0.000000269 -0.000000293 -0.000000073 32 1 -0.000004056 0.000004156 0.000003325 33 1 -0.000003457 0.000001265 0.000001763 34 1 0.000000711 0.000000814 0.000000166 35 1 0.000000363 -0.000002538 -0.000001248 36 1 -0.000000255 -0.000004849 -0.000002289 37 1 -0.000000869 -0.000003441 -0.000001424 38 1 -0.000000598 -0.000002076 -0.000000850 39 1 0.000002323 0.000002139 0.000000304 40 1 0.000002044 0.000000755 -0.000000258 41 1 0.000001510 0.000002982 0.000001041 42 1 0.000000747 0.000002368 0.000000906 43 1 -0.000000709 -0.000000510 -0.000000024 44 1 -0.000002563 -0.000001340 0.000000267 45 1 -0.000002228 -0.000000859 0.000000263 46 1 0.000003473 -0.000000228 -0.000001143 47 1 0.000003539 -0.000002216 -0.000002205 48 1 0.000003074 -0.000000777 -0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004849 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000065 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -1.10D-10 DEPred=-2.73D-11 R= 4.01D+00 Trust test= 4.01D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.71324403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A59 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 -0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12152 0.00000 0.00000 -0.00000 -0.00000 3.12152 D3 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18403 -0.00000 0.00000 -0.00001 -0.00001 1.18402 D6 -0.93945 0.00000 0.00000 -0.00001 -0.00001 -0.93946 D7 -3.03588 -0.00000 0.00000 -0.00001 -0.00001 -3.03589 D8 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 0.00000 0.00000 -0.00954 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -3.07450 -0.00000 0.00000 -0.00001 -0.00001 -3.07451 D13 0.07309 -0.00000 0.00000 -0.00001 -0.00001 0.07309 D14 -1.58500 0.00000 0.00000 0.00001 0.00001 -1.58499 D15 2.56039 0.00000 0.00000 0.00001 0.00001 2.56041 D16 0.50611 0.00000 0.00000 0.00001 0.00001 0.50612 D17 1.47264 0.00000 0.00000 0.00002 0.00002 1.47266 D18 -0.66515 0.00000 0.00000 0.00002 0.00002 -0.66513 D19 -2.71944 0.00000 0.00000 0.00002 0.00002 -2.71942 D20 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00355 D21 3.13140 -0.00000 0.00000 0.00000 0.00000 3.13140 D22 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D23 -3.13675 -0.00000 0.00000 -0.00000 -0.00000 -3.13675 D24 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D25 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D26 -0.00597 -0.00000 0.00000 -0.00000 -0.00000 -0.00597 D27 -3.12797 -0.00000 0.00000 0.00000 0.00000 -3.12796 D28 0.01204 0.00000 0.00000 0.00000 0.00000 0.01204 D29 3.13952 0.00000 0.00000 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-0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.058306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963177 7.935144 6.652499 2 9 0 -2.032116 10.792592 2.892843 3 9 0 2.331521 9.568300 -0.072469 4 8 0 1.107678 8.410874 4.417644 5 7 0 1.139611 11.153849 5.063909 6 7 0 2.169615 10.877890 5.888355 7 7 0 2.736000 12.511840 4.433115 8 7 0 -0.479093 7.355693 6.488461 9 7 0 3.707064 4.240208 12.055746 10 6 0 3.099854 11.716699 5.474158 11 6 0 1.497564 12.123464 4.200614 12 6 0 -0.086609 10.387378 5.130830 13 6 0 -0.046797 9.169956 4.171860 14 6 0 -1.327766 8.298848 4.358225 15 6 0 -1.293973 7.069441 3.440509 16 6 0 -1.458100 7.853046 5.791281 17 6 0 -2.195141 7.250774 8.028169 18 6 0 -0.874524 7.014096 7.766936 19 6 0 2.935999 4.712678 11.333163 20 6 0 0.108772 6.431315 8.698232 21 6 0 -0.140793 6.387414 10.075635 22 6 0 0.780804 5.822362 10.942782 23 6 0 1.975724 5.298469 10.436282 24 6 0 2.241166 5.346156 9.063899 25 6 0 1.310413 5.910271 8.204084 26 6 0 0.049443 9.668487 2.734893 27 6 0 1.164447 9.370391 1.952907 28 6 0 1.249235 9.868022 0.661421 29 6 0 0.262428 10.663488 0.101319 30 6 0 -0.854613 10.967671 0.872864 31 6 0 -0.938848 10.468378 2.161516 32 1 0 4.072635 11.761330 5.942212 33 1 0 0.829894 12.506552 3.440814 34 1 0 1.008734 8.009107 5.298365 35 1 0 -2.196733 8.914578 4.111032 36 1 0 -2.751942 7.043112 8.929615 37 1 0 -1.053448 6.814222 10.477918 38 1 0 0.587592 5.791351 12.009053 39 1 0 3.170287 4.940236 8.680043 40 1 0 1.505452 5.945633 7.138543 41 1 0 1.961421 8.760565 2.358339 42 1 0 0.373062 11.032151 -0.911272 43 1 0 -1.659538 11.585418 0.492342 44 1 0 -0.930260 11.037346 4.891367 45 1 0 -0.179703 10.045041 6.163228 46 1 0 -0.401054 6.477163 3.649867 47 1 0 -2.177333 6.448405 3.604665 48 1 0 -1.274217 7.375604 2.392148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813200 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668271 4.225625 4.795680 0.000000 5 N 5.451289 3.860555 5.506087 2.818260 0.000000 6 N 5.965670 5.160902 6.105135 3.062168 1.347877 7 N 7.638876 5.297470 5.397066 4.412437 2.188721 8 N 2.556041 5.210818 7.472682 2.814166 4.367555 9 N 9.345573 12.642417 13.318194 9.082503 10.162481 10 C 7.242168 5.818443 5.997585 4.001683 2.080302 11 C 6.591811 3.992509 5.048127 3.739310 1.346685 12 C 4.074748 2.992955 5.795909 2.416925 1.447609 13 C 4.022885 2.865366 4.881537 1.403364 2.477730 14 C 2.840870 2.976946 5.884976 2.438743 3.838876 15 C 3.721903 3.834924 5.632896 2.919274 5.023957 16 C 1.735999 4.167897 7.189359 2.963320 4.262918 17 C 1.717763 6.240403 9.564619 5.028950 5.928018 18 C 2.540231 6.274858 8.846409 4.134957 5.338600 19 C 8.191043 11.527642 12.410919 8.052565 9.166201 20 C 3.985398 7.570118 9.576351 4.820778 6.047583 21 C 4.698849 8.635693 10.918534 6.137257 7.033899 22 C 6.073530 9.870016 11.737654 7.027422 7.944472 23 C 6.757352 10.156360 11.348652 6.831147 7.990429 24 C 6.293083 9.273971 10.065182 5.680227 7.137411 25 C 4.977057 7.951027 9.106326 4.542162 6.114326 26 C 5.237174 2.370959 3.619282 2.352255 2.969693 27 C 6.417428 3.622727 2.345928 2.645529 3.586038 28 C 7.574526 4.074474 1.341556 4.031442 4.587729 29 C 7.795278 3.615827 2.347506 4.941598 5.063319 30 C 6.859040 2.344670 3.606016 4.790957 4.645045 31 C 5.539323 1.354691 4.061545 3.675827 3.635072 32 H 8.040327 6.892394 6.634550 4.726609 3.121391 33 H 6.752783 3.380685 4.819892 4.219708 2.135455 34 H 4.197049 4.772954 5.746887 0.973076 3.156184 35 H 2.829449 2.244553 6.199526 3.356615 4.129589 36 H 2.454710 7.142785 10.642166 6.093055 6.854636 37 H 4.420109 8.620823 11.417252 6.629230 7.276907 38 H 6.774695 10.722900 12.777708 8.047477 8.791823 39 H 7.120378 9.736875 9.936245 5.870922 7.470545 40 H 4.915591 7.350739 8.112016 3.693091 5.618136 41 H 6.585803 4.512556 2.588095 2.256524 3.704496 42 H 8.827943 4.507056 2.584959 5.983987 6.025379 43 H 7.278153 2.555346 4.507364 5.757014 5.377798 44 H 4.105849 2.295232 6.118577 3.357970 2.080315 45 H 3.526865 3.832191 6.739247 2.715680 2.044150 46 H 4.207847 4.675081 5.556787 2.570018 5.122944 47 H 3.480981 4.404514 6.601881 3.911971 5.939083 48 H 4.616953 3.535663 4.887086 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447656 6.414602 0.000000 9 N 9.190173 11.290144 7.630519 0.000000 10 C 1.319282 1.359561 5.732019 9.979174 0.000000 11 C 2.202630 1.318566 5.645622 11.345955 2.086793 12 C 2.430019 3.601009 3.344894 10.006703 3.469656 13 C 3.282663 4.356651 2.974066 10.027440 4.252446 14 C 4.606998 5.853982 2.479454 10.053552 5.703581 15 C 5.700234 6.844388 3.167961 10.355541 6.711069 16 C 4.724343 6.414004 1.300721 8.886790 5.983588 17 C 6.065135 8.057256 2.307928 7.753767 7.382712 18 C 5.265430 7.373970 1.381142 6.861435 6.570159 19 C 8.260939 10.415257 6.489955 1.157538 9.132968 20 C 5.649293 7.878219 2.466404 5.387165 6.875792 21 C 6.560157 8.810366 3.730928 4.830873 7.750913 22 C 7.282471 9.536648 4.876415 3.507834 8.368217 23 C 7.200776 9.415347 5.083659 2.596174 8.190240 24 C 6.378815 8.546113 4.250992 3.510431 7.362568 25 C 5.547798 7.735193 2.869658 4.834082 6.661021 26 C 3.987744 4.264528 4.440454 11.389587 4.582985 27 C 4.332513 4.299990 5.227951 11.612537 4.652974 28 C 5.402571 4.840033 6.576724 12.943873 5.477666 29 C 6.096976 5.319720 7.230971 14.001156 6.166656 30 C 5.857403 5.286998 6.687475 13.824778 6.113163 31 C 4.870275 4.779165 5.350012 12.580556 5.370570 32 H 2.098774 2.151100 6.358164 9.699289 1.080449 33 H 3.230766 2.148938 6.126413 12.281189 3.148186 34 H 3.150500 4.899664 2.014176 8.194375 4.260273 35 H 5.106708 6.113583 3.321533 10.946371 6.145229 36 H 6.940930 8.957846 3.350043 7.703747 8.247795 37 H 6.925722 9.130302 4.066798 5.637159 8.143821 38 H 8.114100 10.352558 5.836260 3.484154 9.172027 39 H 6.637062 8.692191 4.894429 3.489060 7.496873 40 H 5.131397 7.207542 2.519781 5.651058 6.214298 41 H 4.121581 4.356229 4.998768 10.840692 4.443320 42 H 7.034652 6.027889 8.306537 15.012981 6.976942 43 H 6.654319 5.975676 7.432191 14.712744 6.891120 44 H 3.260158 3.978139 4.038419 10.910279 4.128315 45 H 2.507686 4.192817 2.725436 9.139190 3.744964 46 H 5.566468 6.846307 2.972460 9.619740 6.560270 47 H 6.612982 7.848084 3.467487 10.532000 7.687563 48 H 6.029051 6.828493 4.172816 11.314990 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431633 2.956353 2.519633 1.506445 2.483365 17 C 7.213138 4.762223 4.813497 3.913986 4.678846 18 C 6.667166 4.353033 4.272872 3.670876 4.347064 19 C 10.385668 8.933494 8.946992 8.926930 9.259642 20 C 7.386330 5.330569 5.292674 4.938318 5.478918 21 C 8.372714 6.360325 6.527322 6.144206 6.769038 22 C 9.256050 7.441140 7.598466 7.344075 7.883146 23 C 9.257038 7.635315 7.636883 7.540431 7.922632 24 C 8.374747 6.804520 6.617271 6.602957 6.862174 25 C 7.393684 5.607232 5.359701 5.239840 5.551409 26 C 3.205043 2.505160 1.524030 2.531367 3.009601 27 C 3.569673 3.563509 2.535949 3.625587 3.681190 28 C 4.204113 4.693594 3.806596 4.771750 4.692898 29 C 4.523418 5.049163 4.346903 5.122645 5.146820 30 C 4.235860 4.365414 3.842879 4.415226 4.688500 31 C 3.582365 3.090258 2.554043 3.111855 3.648932 32 H 3.129744 4.454817 5.178715 6.607732 7.554655 33 H 1.081590 2.861298 3.526455 4.816835 5.837206 34 H 4.286250 2.623741 1.931510 2.535162 3.104361 35 H 4.894160 2.767987 2.165905 1.093312 2.160812 36 H 8.138288 5.720043 5.871755 4.950027 5.679494 37 H 8.608151 6.503351 6.806556 6.303175 7.046141 38 H 10.094327 8.299878 8.557980 8.275948 8.865311 39 H 8.629139 7.271564 6.968778 7.084551 7.205264 40 H 6.840839 5.127833 4.648327 4.614641 4.772334 41 H 3.862412 3.811516 2.736677 3.877045 3.824733 42 H 5.346667 6.093770 5.429759 6.175059 6.117195 43 H 4.899802 5.042318 4.687669 5.084945 5.405495 44 H 2.747930 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982373 4.193079 2.765703 2.163124 1.091755 47 H 6.787217 4.713366 3.502532 2.171119 1.092226 48 H 5.787529 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721930 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316095 5.196789 4.265290 1.438636 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237168 5.763763 10.335497 6.785589 27 C 4.890112 7.258678 6.596397 10.621764 7.433171 28 C 6.140460 8.542990 7.946294 11.971166 8.814870 29 C 6.575292 8.973362 8.565770 12.989013 9.583414 30 C 5.852854 8.173782 7.947287 12.763680 9.096319 31 C 4.503862 6.807999 6.584598 11.500505 7.753969 32 H 6.773957 7.998834 7.095085 8.946384 7.191448 33 H 5.693393 7.603806 7.196350 11.290231 8.066534 34 H 2.520434 4.276881 3.260452 7.141399 3.854666 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878039 4.636286 2.673148 3.405366 40 H 3.773060 4.023582 2.683426 4.600161 2.149240 41 H 4.929686 7.190511 6.351824 9.893567 7.003711 42 H 7.640947 10.040323 9.644301 14.015369 10.657397 43 H 6.484591 8.710034 8.627453 13.633668 9.850296 44 H 3.350854 5.077163 4.945559 9.820698 6.065256 45 H 2.564660 3.917642 3.498754 8.054186 4.423627 46 H 2.756094 4.794449 4.178842 8.560512 5.074250 47 H 2.696590 4.495720 4.397933 9.428074 5.583099 48 H 3.437421 5.712128 5.401739 10.235177 6.524648 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093789 9.061954 7.971356 6.754722 27 C 8.751028 9.672308 9.444912 8.241359 7.146394 28 C 10.132829 11.058624 10.814643 9.593374 8.518174 29 C 10.859759 11.884550 11.769889 10.607416 9.452309 30 C 10.304333 11.425937 11.472124 10.405687 9.165774 31 C 8.940046 10.082326 10.183047 9.164744 7.896083 32 H 7.982301 8.432864 8.146304 7.365709 6.854256 33 H 9.077826 10.047901 10.109696 9.213145 8.150494 34 H 5.174321 6.057495 5.889042 4.773829 3.597127 35 H 6.796318 8.068478 8.396097 7.547151 6.170819 36 H 2.925987 4.245393 5.259719 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343129 9.149839 8.788600 7.530006 6.536109 42 H 11.939420 12.954796 12.814469 11.632901 10.497714 43 H 11.007512 12.181124 12.313521 11.296702 10.024912 44 H 7.008691 8.169665 8.492675 7.736770 6.502431 45 H 5.355994 6.449629 6.740534 6.029429 4.845808 46 H 6.431662 7.417018 7.286550 6.129620 4.898099 47 H 6.784148 7.936653 8.077204 7.109242 5.797293 48 H 7.829248 8.930230 8.921025 7.809535 6.527335 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485317 6.280362 7.059672 7.113787 33 H 3.026885 3.487305 3.855218 3.856310 3.435124 34 H 3.200808 3.615167 5.001465 5.883197 5.640055 35 H 2.739972 4.020299 4.968256 5.018362 4.062290 36 H 7.287999 8.332394 9.610024 10.006616 9.160418 37 H 8.325721 9.172179 10.535258 11.145501 10.466505 38 H 10.066371 10.689638 12.075834 12.870027 12.364827 39 H 8.212236 8.300844 9.605821 10.714745 10.652785 40 H 5.947414 6.223830 7.576535 8.563048 8.369558 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950438 4.019818 45 H 3.456556 4.470872 5.687097 6.109395 5.412458 46 H 3.350325 3.701518 4.811673 5.527905 5.299257 47 H 4.010482 4.736433 5.665495 5.999400 5.443904 48 H 2.669619 3.181068 3.946566 4.291779 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409396 0.000000 33 H 2.986504 4.162658 0.000000 34 H 4.436317 4.886840 4.869239 0.000000 35 H 2.792343 7.124760 4.744675 3.536193 0.000000 36 H 7.799161 8.818220 8.532623 5.316183 5.198980 37 H 9.084522 8.445309 9.245022 5.701589 6.801165 38 H 11.008115 9.197431 10.888864 7.080193 8.937884 39 H 9.483487 7.405219 9.496109 5.052328 8.091734 40 H 7.155461 6.468691 7.561430 2.809076 5.629088 41 H 3.371487 5.128934 4.060114 3.180575 4.515075 42 H 3.388359 7.822327 4.617706 6.935594 6.025902 43 H 2.133850 7.911374 3.967271 6.558013 4.529556 44 H 2.788527 5.163079 2.713081 3.618781 2.592108 45 H 4.095023 4.590956 3.806555 2.511055 3.091580 46 H 4.293508 7.293227 6.157310 2.655542 3.062373 47 H 4.447101 8.529560 6.765456 3.931340 2.517696 48 H 3.119441 7.773441 5.643900 3.749572 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877233 10.190188 7.484665 5.566157 42 H 11.068927 12.228635 13.944419 11.701676 9.589290 43 H 9.644349 11.083474 13.086461 11.598452 9.273420 44 H 5.964888 7.004250 8.971388 8.267000 6.075198 45 H 4.825027 5.460602 7.270233 6.604227 4.538296 46 H 5.807126 6.867423 8.445339 6.357616 4.011003 47 H 5.388779 6.974134 8.871881 7.525361 5.128740 48 H 6.710640 8.108240 9.922754 8.076029 5.683277 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467861 5.947209 4.492621 0.000000 45 H 4.550986 7.164390 6.059837 1.779224 0.000000 46 H 3.530334 6.492393 6.135798 4.755697 4.369866 47 H 4.901908 6.921628 6.028563 4.926375 4.844848 48 H 3.519747 5.195811 4.634682 4.446657 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925870568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000030 -0.000008 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2035 61. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000038 -0.000004232 -0.000002094 2 9 -0.000001110 -0.000001857 -0.000000493 3 9 0.000001980 0.000004330 0.000001514 4 8 0.000000744 0.000001248 0.000000448 5 7 -0.000002869 0.000001149 0.000001422 6 7 -0.000002986 0.000001958 0.000001844 7 7 -0.000003918 0.000003072 0.000002671 8 7 0.000000708 -0.000001360 -0.000000965 9 7 0.000001172 0.000001501 0.000000342 10 6 -0.000003792 0.000003309 0.000002910 11 6 -0.000003499 0.000001786 0.000002020 12 6 -0.000002035 -0.000000386 0.000000441 13 6 0.000000037 0.000000101 -0.000000036 14 6 0.000000862 -0.000001589 -0.000001025 15 6 0.000002922 -0.000001167 -0.000001491 16 6 0.000000621 -0.000002217 -0.000001233 17 6 0.000000011 -0.000003863 -0.000001917 18 6 0.000000452 -0.000002246 -0.000001204 19 6 0.000001169 0.000000888 0.000000219 20 6 0.000000609 -0.000001451 -0.000000915 21 6 -0.000000153 -0.000002229 -0.000001072 22 6 -0.000000006 -0.000001471 -0.000000716 23 6 0.000000826 0.000000122 -0.000000285 24 6 0.000001634 0.000000903 -0.000000086 25 6 0.000001418 0.000000165 -0.000000368 26 6 0.000000174 0.000000659 0.000000273 27 6 0.000001028 0.000002266 0.000000758 28 6 0.000001147 0.000002817 0.000001035 29 6 0.000000587 0.000001859 0.000000754 30 6 -0.000000201 0.000000272 0.000000176 31 6 -0.000000386 -0.000000309 0.000000047 32 1 -0.000004045 0.000004185 0.000003322 33 1 -0.000003481 0.000001299 0.000001724 34 1 0.000000707 0.000000845 0.000000220 35 1 0.000000310 -0.000002437 -0.000001321 36 1 -0.000000279 -0.000004846 -0.000002295 37 1 -0.000000897 -0.000003431 -0.000001413 38 1 -0.000000573 -0.000002081 -0.000000854 39 1 0.000002316 0.000002118 0.000000324 40 1 0.000002034 0.000000747 -0.000000268 41 1 0.000001509 0.000003030 0.000001005 42 1 0.000000730 0.000002359 0.000000931 43 1 -0.000000713 -0.000000521 -0.000000041 44 1 -0.000002573 -0.000001259 0.000000184 45 1 -0.000002150 -0.000000851 0.000000205 46 1 0.000003377 -0.000000185 -0.000001174 47 1 0.000003447 -0.000002260 -0.000002188 48 1 0.000003093 -0.000000743 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004846 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000042 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= 9.50D-11 DEPred=-1.06D-11 R=-8.98D+00 Trust test=-8.98D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.33953178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.255788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963162 7.935188 6.652516 2 9 0 -2.032124 10.792575 2.892830 3 9 0 2.331529 9.568301 -0.072465 4 8 0 1.107684 8.410894 4.417655 5 7 0 1.139597 11.153868 5.063906 6 7 0 2.169586 10.877929 5.888377 7 7 0 2.735995 12.511846 4.433109 8 7 0 -0.479090 7.355690 6.488462 9 7 0 3.707053 4.240154 12.055728 10 6 0 3.099831 11.716732 5.474178 11 6 0 1.497563 12.123463 4.200595 12 6 0 -0.086621 10.387393 5.130822 13 6 0 -0.046797 9.169965 4.171861 14 6 0 -1.327760 8.298848 4.358227 15 6 0 -1.293954 7.069436 3.440520 16 6 0 -1.458094 7.853055 5.791286 17 6 0 -2.195128 7.250813 8.028184 18 6 0 -0.874517 7.014108 7.766942 19 6 0 2.935992 4.712636 11.333150 20 6 0 0.108775 6.431314 8.698234 21 6 0 -0.140783 6.387417 10.075637 22 6 0 0.780810 5.822352 10.942780 23 6 0 1.975720 5.298441 10.436274 24 6 0 2.241156 5.346124 9.063890 25 6 0 1.310406 5.910253 8.204079 26 6 0 0.049444 9.668487 2.734892 27 6 0 1.164452 9.370394 1.952910 28 6 0 1.249239 9.868019 0.661421 29 6 0 0.262427 10.663474 0.101312 30 6 0 -0.854619 10.967652 0.872853 31 6 0 -0.938853 10.468366 2.161508 32 1 0 4.072604 11.761375 5.942248 33 1 0 0.829906 12.506532 3.440774 34 1 0 1.008736 8.009123 5.298375 35 1 0 -2.196731 8.914570 4.111028 36 1 0 -2.751925 7.043168 8.929636 37 1 0 -1.053431 6.814237 10.477926 38 1 0 0.587604 5.791343 12.009052 39 1 0 3.170268 4.940191 8.680028 40 1 0 1.505440 5.945612 7.138537 41 1 0 1.961430 8.760578 2.358347 42 1 0 0.373060 11.032131 -0.911281 43 1 0 -1.659547 11.585390 0.492325 44 1 0 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6.240394 9.564617 5.028943 5.927999 18 C 2.540231 6.274858 8.846409 4.134955 5.338602 19 C 8.191043 11.527655 12.410919 8.052570 9.166238 20 C 3.985398 7.570123 9.576350 4.820779 6.047598 21 C 4.698849 8.635700 10.918532 6.137254 7.033909 22 C 6.073530 9.870026 11.737653 7.027421 7.944492 23 C 6.757352 10.156371 11.348652 6.831151 7.990461 24 C 6.293083 9.273981 10.065184 5.680234 7.137450 25 C 4.977056 7.951034 9.106327 4.542170 6.114357 26 C 5.237165 2.370959 3.619282 2.352256 2.969697 27 C 6.417422 3.622727 2.345928 2.645531 3.586042 28 C 7.574521 4.074474 1.341556 4.031445 4.587734 29 C 7.795270 3.615827 2.347506 4.941599 5.063325 30 C 6.859030 2.344670 3.606016 4.790957 4.645051 31 C 5.539311 1.354691 4.061545 3.675828 3.635077 32 H 8.040285 6.892404 6.634583 4.726612 3.121391 33 H 6.752765 3.380696 4.819847 4.219682 2.135455 34 H 4.197039 4.772953 5.746889 0.973076 3.156187 35 H 2.829446 2.244550 6.199525 3.356615 4.129590 36 H 2.454710 7.142773 10.642163 6.093048 6.854609 37 H 4.420110 8.620829 11.417249 6.629224 7.276907 38 H 6.774695 10.722911 12.777705 8.047474 8.791838 39 H 7.120377 9.736886 9.936248 5.870933 7.470592 40 H 4.915590 7.350744 8.112019 3.693105 5.618173 41 H 6.585800 4.512556 2.588095 2.256527 3.704497 42 H 8.827936 4.507057 2.584959 5.983989 6.025385 43 H 7.278141 2.555346 4.507364 5.757015 5.377804 44 H 4.105824 2.295228 6.118572 3.357970 2.080316 45 H 3.526829 3.832185 6.739249 2.715681 2.044149 46 H 4.207865 4.675079 5.556790 2.570021 5.122944 47 H 3.481011 4.404510 6.601880 3.911973 5.939083 48 H 4.616969 3.535661 4.887084 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447669 6.414608 0.000000 9 N 9.190217 11.290180 7.630518 0.000000 10 C 1.319282 1.359562 5.732027 9.979215 0.000000 11 C 2.202630 1.318567 5.645632 11.345992 2.086793 12 C 2.430018 3.601009 3.344913 10.006740 3.469656 13 C 3.282670 4.356644 2.974073 10.027452 4.252448 14 C 4.607000 5.853978 2.479453 10.053550 5.703581 15 C 5.700240 6.844381 3.167948 10.355517 6.711071 16 C 4.724336 6.413997 1.300721 8.886790 5.983580 17 C 6.065103 8.057233 2.307928 7.753768 7.382680 18 C 5.265424 7.373966 1.381142 6.861435 6.570151 19 C 8.260979 10.415289 6.489955 1.157538 9.133003 20 C 5.649303 7.878226 2.466404 5.387166 6.875798 21 C 6.560157 8.810369 3.730929 4.830874 7.750910 22 C 7.282483 9.536661 4.876415 3.507835 8.368224 23 C 7.200808 9.415371 5.083659 2.596174 8.190267 24 C 6.378861 8.546143 4.250990 3.510431 7.362608 25 C 5.547836 7.735215 2.869656 4.834082 6.661051 26 C 3.987759 4.264527 4.440458 11.389596 4.582997 27 C 4.332535 4.299983 5.227953 11.612542 4.652990 28 C 5.402594 4.840030 6.576726 12.943877 5.477687 29 C 6.096997 5.319726 7.230973 14.001163 6.166677 30 C 5.857418 5.287010 6.687478 13.824789 6.113181 31 C 4.870287 4.779173 5.350016 12.580567 5.370584 32 H 2.098774 2.151100 6.358170 9.699331 1.080449 33 H 3.230766 2.148938 6.126422 12.281222 3.148186 34 H 3.150512 4.899655 2.014177 8.194381 4.260275 35 H 5.106709 6.113584 3.321535 10.946374 6.145230 36 H 6.940889 8.957817 3.350043 7.703749 8.247754 37 H 6.925706 9.130296 4.066800 5.637160 8.143804 38 H 8.114105 10.352568 5.836261 3.484154 9.172028 39 H 6.637124 8.692231 4.894427 3.489060 7.496929 40 H 5.131447 7.207568 2.519777 5.651058 6.214338 41 H 4.121604 4.356214 4.998770 10.840694 4.443333 42 H 7.034674 6.027896 8.306538 15.012988 6.976966 43 H 6.654333 5.975692 7.432194 14.712756 6.891139 44 H 3.260155 3.978144 4.038441 10.910320 4.128315 45 H 2.507679 4.192817 2.725459 9.139234 3.744960 46 H 5.566477 6.846296 2.972443 9.619708 6.560271 47 H 6.612986 7.848077 3.467472 10.531969 7.687564 48 H 6.029059 6.828486 4.172805 11.314965 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333020 1.550266 0.000000 14 C 4.757623 2.549382 1.560270 0.000000 15 C 5.823528 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956352 2.519632 1.506445 2.483365 17 C 7.213122 4.762209 4.813491 3.913986 4.678854 18 C 6.667167 4.353041 4.272874 3.670875 4.347059 19 C 10.385700 8.933528 8.947003 8.926928 9.259620 20 C 7.386342 5.330588 5.292680 4.938317 5.478905 21 C 8.372725 6.360341 6.527326 6.144206 6.769028 22 C 9.256068 7.441162 7.598473 7.344075 7.883132 23 C 9.257065 7.635346 7.636893 7.540429 7.922611 24 C 8.374777 6.804554 6.617282 6.602953 6.862149 25 C 7.393707 5.607261 5.359711 5.239836 5.551387 26 C 3.205035 2.505160 1.524030 2.531367 3.009600 27 C 3.569655 3.563510 2.535950 3.625587 3.681189 28 C 4.204099 4.693593 3.806596 4.771750 4.692898 29 C 4.523412 5.049162 4.346903 5.122644 5.146819 30 C 4.235862 4.365412 3.842878 4.415225 4.688498 31 C 3.582367 3.090257 2.554042 3.111853 3.648930 32 H 3.129744 4.454817 5.178720 6.607733 7.554660 33 H 1.081590 2.861300 3.526440 4.816829 5.837191 34 H 4.286241 2.623747 1.931511 2.535159 3.104355 35 H 4.894162 2.767986 2.165905 1.093312 2.160812 36 H 8.138267 5.720024 5.871747 4.950027 5.679504 37 H 8.608155 6.503360 6.806557 6.303177 7.046138 38 H 10.094344 8.299898 8.557986 8.275949 8.865299 39 H 8.629175 7.271603 6.968792 7.084546 7.205235 40 H 6.840864 5.127865 4.648339 4.614636 4.772307 41 H 3.862389 3.811518 2.736678 3.877046 3.824734 42 H 5.346662 6.093768 5.429759 6.175058 6.117194 43 H 4.899810 5.042316 4.687668 5.084943 5.405493 44 H 2.747938 1.091580 2.187542 2.818091 4.240467 45 H 3.314353 1.091654 2.179216 2.761388 4.184373 46 H 5.982361 4.193080 2.765704 2.163124 1.091755 47 H 6.787210 4.713365 3.502533 2.171118 1.092227 48 H 5.787519 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538870 4.937726 3.764526 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237162 5.763763 10.335505 6.785592 27 C 4.890112 7.258675 6.596397 10.621769 7.433172 28 C 6.140459 8.542987 7.946293 11.971169 8.814871 29 C 6.575291 8.973357 8.565770 12.989019 9.583416 30 C 5.852852 8.173776 7.947287 12.763689 9.096322 31 C 4.503859 6.807993 6.584598 11.500516 7.753973 32 H 6.773948 7.998797 7.095073 8.946420 7.191449 33 H 5.693390 7.603798 7.196354 11.290262 8.066548 34 H 2.520430 4.276872 3.260449 7.141405 3.854667 35 H 2.120299 4.255844 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817415 2.737756 2.724223 4.589512 2.159782 38 H 6.862664 5.071583 4.650640 2.671213 3.405930 39 H 6.184767 5.878039 4.636286 2.673148 3.405366 40 H 3.773057 4.023583 2.683425 4.600161 2.149240 41 H 4.929687 7.190509 6.351823 9.893568 7.003711 42 H 7.640946 10.040318 9.644300 14.015375 10.657399 43 H 6.484589 8.710028 8.627454 13.633680 9.850300 44 H 3.350858 5.077155 4.945571 9.820738 6.065280 45 H 2.564657 3.917624 3.498763 8.054228 4.423652 46 H 2.756093 4.794456 4.178834 8.560482 5.074232 47 H 2.696592 4.495734 4.397928 9.428046 5.583083 48 H 3.437422 5.712135 5.401734 10.235154 6.524636 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042895 9.093794 9.061961 7.971363 6.754729 27 C 8.751028 9.672308 9.444915 8.241364 7.146398 28 C 10.132829 11.058625 10.814646 9.593378 8.518177 29 C 10.859761 11.884554 11.769894 10.607421 9.452313 30 C 10.304337 11.425943 11.472131 10.405695 9.165779 31 C 8.940051 10.082333 10.183055 9.164753 7.896090 32 H 7.982290 8.432865 8.146331 7.365751 6.854287 33 H 9.077842 10.047924 10.109722 9.213170 8.150513 34 H 5.174318 6.057494 5.889046 4.773838 3.597135 35 H 6.796322 8.068482 8.396099 7.547151 6.170818 36 H 2.925986 4.245393 5.259720 5.275305 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343127 9.149838 8.788601 7.530010 6.536113 42 H 11.939421 12.954799 12.814474 11.632905 10.497717 43 H 11.007518 12.181132 12.313530 11.296710 10.024917 44 H 7.008714 8.169694 8.492711 7.736807 6.502462 45 H 5.356013 6.449657 6.740572 6.029472 4.845846 46 H 6.431647 7.416997 7.286523 6.129589 4.898071 47 H 6.784137 7.936636 8.077178 7.109210 5.797265 48 H 7.829239 8.930216 8.921005 7.809511 6.527314 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554560 5.485340 6.280392 7.059701 7.113810 33 H 3.026862 3.487266 3.855178 3.856281 3.435112 34 H 3.200808 3.615168 5.001467 5.883198 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062288 36 H 7.287992 8.332389 9.610020 10.006611 9.160410 37 H 8.325723 9.172178 10.535257 11.145503 10.466509 38 H 10.066376 10.689638 12.075834 12.870031 12.364834 39 H 8.212246 8.300851 9.605826 10.714751 10.652793 40 H 5.947421 6.223836 7.576539 8.563051 8.369562 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975055 4.899991 4.950432 4.019812 45 H 3.456556 4.470873 5.687098 6.109393 5.412455 46 H 3.350325 3.701520 4.811674 5.527906 5.299257 47 H 4.010480 4.736433 5.665494 5.999398 5.443901 48 H 2.669617 3.181066 3.946563 4.291777 3.922655 31 32 33 34 35 31 C 0.000000 32 H 6.409413 0.000000 33 H 2.986495 4.162658 0.000000 34 H 4.436317 4.886845 4.869224 0.000000 35 H 2.792340 7.124761 4.744677 3.536190 0.000000 36 H 7.799153 8.818173 8.532613 5.316174 5.198979 37 H 9.084525 8.445282 9.245036 5.701582 6.801171 38 H 11.008122 9.197425 10.888887 7.080191 8.937889 39 H 9.483497 7.405282 9.496136 5.052341 8.091732 40 H 7.155466 6.468736 7.561447 2.809091 5.629085 41 H 3.371488 5.128956 4.060070 3.180578 4.515075 42 H 3.388359 7.822358 4.617678 6.935595 6.025900 43 H 2.133850 7.911397 3.967270 6.558013 4.529554 44 H 2.788523 5.163078 2.713094 3.618787 2.592110 45 H 4.095020 4.590950 3.806561 2.511063 3.091576 46 H 4.293507 7.293232 6.157290 2.655535 3.062373 47 H 4.447097 8.529563 6.765445 3.931334 2.517695 48 H 3.119439 7.773449 5.643881 3.749566 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309653 0.000000 38 H 4.711934 2.466506 0.000000 39 H 6.289451 4.958237 4.298490 0.000000 40 H 4.747402 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877229 10.190185 7.484671 5.566164 42 H 11.068921 12.228636 13.944422 11.701681 9.589293 43 H 9.644340 11.083479 13.086470 11.598460 9.273424 44 H 5.964874 7.004266 8.971416 8.267040 6.075229 45 H 4.825003 5.460611 7.270258 6.604275 4.538337 46 H 5.807136 6.867415 8.445320 6.357580 4.010970 47 H 5.388798 6.974132 8.871867 7.525323 5.128706 48 H 6.710650 8.108238 9.922743 8.076000 5.683251 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947203 4.492616 0.000000 45 H 4.550990 7.164389 6.059833 1.779224 0.000000 46 H 3.530337 6.492394 6.135798 4.755699 4.369867 47 H 4.901908 6.921625 6.028559 4.926377 4.844847 48 H 3.519745 5.195809 4.634680 4.446657 4.748145 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924893250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000034 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2208 1205. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1108 589. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000245 -0.000004301 -0.000002103 2 9 -0.000001244 -0.000001775 -0.000000558 3 9 0.000001883 0.000004330 0.000001587 4 8 0.000000757 0.000001346 0.000000295 5 7 -0.000002702 0.000001014 0.000001352 6 7 -0.000003005 0.000001900 0.000002067 7 7 -0.000004348 0.000003334 0.000003063 8 7 0.000000865 -0.000001292 -0.000000589 9 7 0.000001265 0.000001552 0.000000447 10 6 -0.000003638 0.000003066 0.000002397 11 6 -0.000003274 0.000001949 0.000001898 12 6 -0.000001965 -0.000000291 0.000000456 13 6 -0.000000030 -0.000000228 0.000000168 14 6 0.000000860 -0.000001468 -0.000001116 15 6 0.000002786 -0.000001154 -0.000001431 16 6 0.000000720 -0.000002206 -0.000001256 17 6 0.000000100 -0.000003945 -0.000001936 18 6 0.000000474 -0.000002192 -0.000001455 19 6 0.000001077 0.000000808 0.000000100 20 6 0.000000479 -0.000001424 -0.000000848 21 6 -0.000000219 -0.000002190 -0.000001101 22 6 -0.000000162 -0.000001409 -0.000000648 23 6 0.000000947 0.000000108 -0.000000227 24 6 0.000001687 0.000000914 -0.000000221 25 6 0.000001456 0.000000136 -0.000000437 26 6 0.000000214 0.000000685 0.000000335 27 6 0.000001143 0.000002182 0.000000718 28 6 0.000001271 0.000002845 0.000000859 29 6 0.000000501 0.000001854 0.000000819 30 6 -0.000000152 0.000000292 0.000000187 31 6 -0.000000439 -0.000000132 -0.000000240 32 1 -0.000004046 0.000004133 0.000003316 33 1 -0.000003489 0.000001307 0.000001773 34 1 0.000000651 0.000000821 0.000000206 35 1 0.000000302 -0.000002456 -0.000001295 36 1 -0.000000258 -0.000004853 -0.000002338 37 1 -0.000000847 -0.000003466 -0.000001421 38 1 -0.000000576 -0.000002095 -0.000000793 39 1 0.000002364 0.000002131 0.000000327 40 1 0.000002049 0.000000752 -0.000000226 41 1 0.000001519 0.000002962 0.000001064 42 1 0.000000743 0.000002351 0.000000963 43 1 -0.000000681 -0.000000525 0.000000003 44 1 -0.000002643 -0.000001271 0.000000204 45 1 -0.000002215 -0.000000900 0.000000338 46 1 0.000003476 -0.000000223 -0.000001141 47 1 0.000003504 -0.000002226 -0.000002194 48 1 0.000003083 -0.000000752 -0.000001368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004853 RMS 0.000001840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000091 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= 4.09D-12 DEPred=-1.26D-11 R=-3.26D-01 Trust test=-3.26D-01 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.60148460D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 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0.02456 D103 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000055 0.000004 NO Predicted change in Energy=-6.259946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963195 7.935088 6.652476 2 9 0 -2.032105 10.792612 2.892863 3 9 0 2.331508 9.568303 -0.072477 4 8 0 1.107673 8.410847 4.417628 5 7 0 1.139631 11.153824 5.063910 6 7 0 2.169652 10.877840 5.888325 7 7 0 2.736007 12.511831 4.433119 8 7 0 -0.479095 7.355696 6.488459 9 7 0 3.707075 4.240278 12.055773 10 6 0 3.099884 11.716659 5.474128 11 6 0 1.497565 12.123464 4.200635 12 6 0 -0.086592 10.387357 5.130840 13 6 0 -0.046797 9.169944 4.171858 14 6 0 -1.327772 8.298847 4.358220 15 6 0 -1.293993 7.069447 3.440495 16 6 0 -1.458106 7.853033 5.791273 17 6 0 -2.195157 7.250724 8.028148 18 6 0 -0.874532 7.014079 7.766927 19 6 0 2.936006 4.712732 11.333184 20 6 0 0.108768 6.431315 8.698230 21 6 0 -0.140806 6.387413 10.075631 22 6 0 0.780794 5.822378 10.942786 23 6 0 1.975727 5.298504 10.436295 24 6 0 2.241178 5.346194 9.063914 25 6 0 1.310421 5.910292 8.204091 26 6 0 0.049443 9.668488 2.734896 27 6 0 1.164441 9.370388 1.952903 28 6 0 1.249229 9.868030 0.661421 29 6 0 0.262427 10.663511 0.101329 30 6 0 -0.854608 10.967698 0.872882 31 6 0 -0.938843 10.468394 2.161529 32 1 0 4.072677 11.761273 5.942161 33 1 0 0.829876 12.506574 3.440862 34 1 0 1.008734 8.009086 5.298353 35 1 0 -2.196735 8.914586 4.111036 36 1 0 -2.751962 7.043042 8.929587 37 1 0 -1.053472 6.814205 10.477908 38 1 0 0.587576 5.791364 12.009056 39 1 0 3.170309 4.940290 8.680065 40 1 0 1.505467 5.945656 7.138552 41 1 0 1.961410 8.760550 2.358325 42 1 0 0.373060 11.032180 -0.911259 43 1 0 -1.659528 11.585456 0.492368 44 1 0 -0.930242 11.037331 4.891392 45 1 0 -0.179677 10.045011 6.163236 46 1 0 -0.401079 6.477159 3.649844 47 1 0 -2.177358 6.448417 3.604649 48 1 0 -1.274240 7.375618 2.392136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813218 0.000000 3 F 8.713568 5.416022 0.000000 4 O 4.668282 4.225627 4.795677 0.000000 5 N 5.451328 3.860548 5.506080 2.818266 0.000000 6 N 5.965722 5.160894 6.105100 3.062157 1.347877 7 N 7.638915 5.297451 5.397070 4.412457 2.188721 8 N 2.556042 5.210811 7.472684 2.814164 4.367538 9 N 9.345573 12.642397 13.318202 9.082500 10.162433 10 C 7.242217 5.818428 5.997555 4.001685 2.080302 11 C 6.591843 3.992493 5.048147 3.739334 1.346685 12 C 4.074782 2.992958 5.795909 2.416926 1.447609 13 C 4.022899 2.865368 4.881537 1.403364 2.477730 14 C 2.840869 2.976949 5.884975 2.438743 3.838876 15 C 3.721880 3.834928 5.632896 2.919272 5.023957 16 C 1.736000 4.167899 7.189360 2.963323 4.262923 17 C 1.717763 6.240410 9.564622 5.028959 5.928044 18 C 2.540231 6.274854 8.846412 4.134961 5.338599 19 C 8.191042 11.527623 12.410926 8.052563 9.166157 20 C 3.985398 7.570109 9.576355 4.820779 6.047566 21 C 4.698848 8.635680 10.918540 6.137262 7.033886 22 C 6.073529 9.870000 11.737661 7.027426 7.944449 23 C 6.757352 10.156344 11.348659 6.831145 7.990391 24 C 6.293084 9.273958 10.065187 5.680220 7.137367 25 C 4.977057 7.951018 9.106330 4.542156 6.114289 26 C 5.237184 2.370960 3.619282 2.352254 2.969687 27 C 6.417434 3.622727 2.345928 2.645527 3.586032 28 C 7.574531 4.074474 1.341556 4.031441 4.587722 29 C 7.795284 3.615827 2.347507 4.941596 5.063310 30 C 6.859050 2.344670 3.606016 4.790956 4.645035 31 C 5.539336 1.354691 4.061545 3.675828 3.635063 32 H 8.040381 6.892378 6.634504 4.726605 3.121390 33 H 6.752803 3.380666 4.819946 4.219742 2.135454 34 H 4.197064 4.772955 5.746886 0.973076 3.156180 35 H 2.829452 2.244556 6.199525 3.356615 4.129588 36 H 2.454710 7.142795 10.642170 6.093065 6.854669 37 H 4.420107 8.620809 11.417257 6.629238 7.276906 38 H 6.774694 10.722882 12.777716 8.047482 8.791803 39 H 7.120379 9.736863 9.936250 5.870911 7.470491 40 H 4.915593 7.350733 8.112019 3.693079 5.618094 41 H 6.585807 4.512557 2.588095 2.256521 3.704493 42 H 8.827948 4.507056 2.584959 5.983986 6.025369 43 H 7.278164 2.555345 4.507364 5.757014 5.377787 44 H 4.105878 2.295236 6.118582 3.357970 2.080314 45 H 3.526911 3.832198 6.739244 2.715678 2.044152 46 H 4.207826 4.675084 5.556787 2.570015 5.122945 47 H 3.480945 4.404518 6.601881 3.911969 5.939084 48 H 4.616933 3.535667 4.887086 3.293605 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447643 6.414595 0.000000 9 N 9.190121 11.290104 7.630520 0.000000 10 C 1.319282 1.359561 5.732011 9.979128 0.000000 11 C 2.202630 1.318566 5.645612 11.345914 2.086793 12 C 2.430020 3.601009 3.344871 10.006658 3.469657 13 C 3.282653 4.356657 2.974057 10.027426 4.252442 14 C 4.606995 5.853986 2.479456 10.053556 5.703580 15 C 5.700226 6.844396 3.167978 10.355574 6.711066 16 C 4.724353 6.414013 1.300721 8.886791 5.983599 17 C 6.065177 8.057286 2.307928 7.753766 7.382753 18 C 5.265440 7.373978 1.381142 6.861435 6.570172 19 C 8.260893 10.415222 6.489956 1.157538 9.132928 20 C 5.649283 7.878213 2.466405 5.387166 6.875788 21 C 6.560160 8.810363 3.730927 4.830873 7.750920 22 C 7.282459 9.536636 4.876414 3.507834 8.368210 23 C 7.200738 9.415319 5.083660 2.596174 8.190210 24 C 6.378761 8.546079 4.250994 3.510431 7.362523 25 C 5.547755 7.735170 2.869661 4.834082 6.660989 26 C 3.987723 4.264526 4.440450 11.389579 4.582967 27 C 4.332483 4.299995 5.227951 11.612537 4.652951 28 C 5.402539 4.840031 6.576724 12.943874 5.477637 29 C 6.096948 5.319708 7.230970 14.001152 6.166625 30 C 5.857380 5.286979 6.687472 13.824768 6.113135 31 C 4.870257 4.779150 5.350007 12.580543 5.370549 32 H 2.098774 2.151100 6.358158 9.699242 1.080449 33 H 3.230766 2.148938 6.126402 12.281149 3.148186 34 H 3.150484 4.899675 2.014177 8.194370 4.260270 35 H 5.106708 6.113579 3.321531 10.946369 6.145227 36 H 6.940983 8.957884 3.350042 7.703744 8.247848 37 H 6.925744 9.130310 4.066795 5.637159 8.143846 38 H 8.114096 10.352549 5.836258 3.484154 9.172028 39 H 6.636989 8.692146 4.894432 3.489061 7.496810 40 H 5.131340 7.207513 2.519786 5.651058 6.214253 41 H 4.121550 4.356245 4.998768 10.840697 4.443301 42 H 7.034622 6.027874 8.306536 15.012979 6.976909 43 H 6.654299 5.975652 7.432187 14.712730 6.891092 44 H 3.260162 3.978133 4.038391 10.910225 4.128315 45 H 2.507694 4.192818 2.725406 9.139134 3.744969 46 H 5.566458 6.846320 2.972482 9.619782 6.560268 47 H 6.612978 7.848090 3.467508 10.532043 7.687562 48 H 6.029038 6.828498 4.172831 11.315023 6.890303 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333040 1.550266 0.000000 14 C 4.757631 2.549382 1.560269 0.000000 15 C 5.823547 3.914539 2.549996 1.534531 0.000000 16 C 5.431639 2.956353 2.519634 1.506445 2.483365 17 C 7.213157 4.762238 4.813505 3.913986 4.678838 18 C 6.667165 4.353024 4.272870 3.670877 4.347072 19 C 10.385630 8.933451 8.946979 8.926933 9.259673 20 C 7.386317 5.330545 5.292668 4.938320 5.478936 21 C 8.372701 6.360303 6.527316 6.144205 6.769051 22 C 9.256028 7.441110 7.598458 7.344076 7.883166 23 C 9.257007 7.635276 7.636872 7.540435 7.922659 24 C 8.374713 6.804477 6.617258 6.602963 6.862207 25 C 7.393659 5.607195 5.359690 5.239845 5.551438 26 C 3.205051 2.505160 1.524031 2.531368 3.009603 27 C 3.569691 3.563509 2.535949 3.625587 3.681190 28 C 4.204127 4.693594 3.806597 4.771750 4.692899 29 C 4.523421 5.049164 4.346903 5.122645 5.146821 30 C 4.235853 4.365415 3.842880 4.415228 4.688503 31 C 3.582358 3.090260 2.554044 3.111857 3.648935 32 H 3.129744 4.454817 5.178708 6.607731 7.554649 33 H 1.081590 2.861297 3.526473 4.816842 5.837224 34 H 4.286262 2.623733 1.931509 2.535167 3.104370 35 H 4.894157 2.767989 2.165905 1.093312 2.160812 36 H 8.138314 5.720064 5.871765 4.950026 5.679481 37 H 8.608145 6.503338 6.806553 6.303172 7.046146 38 H 10.094306 8.299850 8.557973 8.275948 8.865328 39 H 8.629099 7.271516 6.968763 7.084559 7.205303 40 H 6.840813 5.127794 4.648314 4.614650 4.772369 41 H 3.862440 3.811515 2.736676 3.877044 3.824732 42 H 5.346669 6.093770 5.429760 6.175060 6.117196 43 H 4.899788 5.042320 4.687670 5.084946 5.405498 44 H 2.747921 1.091580 2.187542 2.818085 4.240463 45 H 3.314349 1.091653 2.179216 2.761393 4.184376 46 H 5.982389 4.193078 2.765702 2.163124 1.091755 47 H 6.787224 4.713366 3.502532 2.171119 1.092226 48 H 5.787539 4.240470 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738378 6.610106 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715829 3.026194 2.502235 3.721931 1.400517 22 C 5.972798 4.403586 3.774432 2.455334 2.420838 23 C 6.316095 5.196788 4.265290 1.438637 2.790997 24 C 5.538874 4.937724 3.764527 2.456348 2.420411 25 C 4.154597 3.757232 2.486659 3.723963 1.399860 26 C 3.861350 6.237173 5.763763 10.335489 6.785585 27 C 4.890114 7.258683 6.596399 10.621765 7.433172 28 C 6.140461 8.542995 7.946296 11.971167 8.814872 29 C 6.575293 8.973366 8.565770 12.989009 9.583413 30 C 5.852856 8.173787 7.947287 12.763670 9.096315 31 C 4.503863 6.808005 6.584597 11.500494 7.753964 32 H 6.773970 7.998883 7.095104 8.946345 7.191450 33 H 5.693395 7.603814 7.196343 11.290195 8.066517 34 H 2.520442 4.276893 3.260459 7.141395 3.854669 35 H 2.120298 4.255844 4.327319 9.806122 5.703011 36 H 3.489866 1.079702 2.208475 6.600045 2.934537 37 H 4.817410 2.737757 2.724222 4.589512 2.159782 38 H 6.862661 5.071584 4.650640 2.671213 3.405930 39 H 6.184773 5.878037 4.636287 2.673148 3.405366 40 H 3.773064 4.023581 2.683427 4.600161 2.149240 41 H 4.929687 7.190516 6.351827 9.893571 7.003714 42 H 7.640948 10.040326 9.644301 14.015367 10.657397 43 H 6.484593 8.710039 8.627452 13.633655 9.850290 44 H 3.350848 5.077169 4.945540 9.820648 6.065224 45 H 2.564664 3.917665 3.498742 8.054132 4.423595 46 H 2.756094 4.794441 4.178853 8.560552 5.074273 47 H 2.696590 4.495704 4.397941 9.428115 5.583120 48 H 3.437421 5.712120 5.401746 10.235208 6.524664 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398632 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093784 9.061947 7.971349 6.754717 27 C 8.751031 9.672309 9.444913 8.241358 7.146393 28 C 10.132831 11.058626 10.814645 9.593375 8.518175 29 C 10.859757 11.884547 11.769886 10.607414 9.452309 30 C 10.304326 11.425928 11.472115 10.405681 9.165770 31 C 8.940038 10.082316 10.183036 9.164736 7.896077 32 H 7.982318 8.432866 8.146277 7.365661 6.854223 33 H 9.077804 10.047873 10.109665 9.213117 8.150473 34 H 5.174327 6.057498 5.889039 4.773821 3.597119 35 H 6.796312 8.068472 8.396094 7.547152 6.170821 36 H 2.925987 4.245392 5.259716 5.275299 4.279301 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407018 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146542 1.083821 41 H 8.343135 9.149846 8.788604 7.530007 6.536110 42 H 11.939418 12.954794 12.814467 11.632901 10.497714 43 H 11.007502 12.181112 12.313510 11.296694 10.024907 44 H 7.008659 8.169624 8.492629 7.736724 6.502390 45 H 5.355966 6.449592 6.740484 6.029374 4.845759 46 H 6.431682 7.417046 7.286587 6.129662 4.898136 47 H 6.784163 7.936677 8.077240 7.109285 5.797331 48 H 7.829261 8.930248 8.921053 7.809568 6.527364 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392811 1.384562 32 H 5.554521 5.485284 6.280322 7.059632 7.113753 33 H 3.026912 3.487351 3.855264 3.856340 3.435135 34 H 3.200807 3.615166 5.001465 5.883196 5.640055 35 H 2.739972 4.020298 4.968256 5.018363 4.062292 36 H 7.288007 8.332400 9.610030 10.006622 9.160425 37 H 8.325718 9.172182 10.535259 11.145498 10.466497 38 H 10.066366 10.689640 12.075836 12.870023 12.364817 39 H 8.212228 8.300842 9.605822 10.714744 10.652779 40 H 5.947409 6.223829 7.576536 8.563049 8.369557 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143884 1.083278 2.166676 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735688 3.975061 4.900001 4.950444 4.019825 45 H 3.456556 4.470870 5.687096 6.109395 5.412461 46 H 3.350326 3.701518 4.811673 5.527906 5.299259 47 H 4.010483 4.736434 5.665496 5.999402 5.443907 48 H 2.669621 3.181069 3.946567 4.291781 3.922660 31 32 33 34 35 31 C 0.000000 32 H 6.409371 0.000000 33 H 2.986510 4.162658 0.000000 34 H 4.436318 4.886834 4.869257 0.000000 35 H 2.792344 7.124758 4.744670 3.536196 0.000000 36 H 7.799170 8.818283 8.532635 5.316196 5.198980 37 H 9.084513 8.445347 9.245003 5.701598 6.801155 38 H 11.008104 9.197443 10.888834 7.080198 8.937876 39 H 9.483478 7.405147 9.496079 5.052315 8.091737 40 H 7.155457 6.468641 7.561414 2.809060 5.629094 41 H 3.371488 5.128904 4.060166 3.180574 4.515074 42 H 3.388359 7.822283 4.617735 6.935594 6.025902 43 H 2.133850 7.911341 3.967267 6.558013 4.529558 44 H 2.788532 5.163081 2.713066 3.618773 2.592105 45 H 4.095026 4.590963 3.806549 2.511042 3.091587 46 H 4.293510 7.293221 6.157335 2.655551 3.062373 47 H 4.447104 8.529557 6.765468 3.931349 2.517696 48 H 3.119445 7.773427 5.643921 3.749580 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289444 4.958238 4.298491 0.000000 40 H 4.747396 4.295794 4.958644 2.481677 0.000000 41 H 8.267236 8.877240 10.190196 7.484665 5.566154 42 H 11.068932 12.228632 13.944416 11.701676 9.589292 43 H 9.644356 11.083462 13.086447 11.598445 9.273419 44 H 5.964901 7.004223 8.971348 8.266951 6.075160 45 H 4.825056 5.460587 7.270200 6.604166 4.538244 46 H 5.807113 6.867435 8.445365 6.357664 4.011047 47 H 5.388758 6.974138 8.871901 7.525412 5.128785 48 H 6.710629 8.108244 9.922770 8.076069 5.683311 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467864 5.947216 4.492628 0.000000 45 H 4.550982 7.164391 6.059841 1.779223 0.000000 46 H 3.530333 6.492394 6.135801 4.755694 4.369865 47 H 4.901907 6.921629 6.028567 4.926372 4.844851 48 H 3.519747 5.195813 4.634685 4.446657 4.748149 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367020 0.0722910 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927498420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000078 -0.000025 0.000020 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2209 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1612 1395. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000004240 -0.000002070 2 9 -0.000001016 -0.000001906 -0.000000416 3 9 0.000001995 0.000004347 0.000001479 4 8 0.000000762 0.000001167 0.000000570 5 7 -0.000003113 0.000001394 0.000001498 6 7 -0.000002794 0.000001895 0.000001593 7 7 -0.000003751 0.000002737 0.000002422 8 7 0.000000566 -0.000001380 -0.000001147 9 7 0.000001071 0.000001525 0.000000238 10 6 -0.000003895 0.000003575 0.000003344 11 6 -0.000003596 0.000001701 0.000002142 12 6 -0.000001919 -0.000000536 0.000000344 13 6 -0.000000043 0.000000338 -0.000000226 14 6 0.000000977 -0.000001687 -0.000000996 15 6 0.000002981 -0.000001125 -0.000001452 16 6 0.000000533 -0.000002242 -0.000001292 17 6 -0.000000037 -0.000003838 -0.000001836 18 6 0.000000430 -0.000002274 -0.000001096 19 6 0.000001188 0.000000941 0.000000263 20 6 0.000000694 -0.000001465 -0.000000905 21 6 -0.000000046 -0.000002300 -0.000001135 22 6 0.000000180 -0.000001541 -0.000000861 23 6 0.000000774 0.000000117 -0.000000335 24 6 0.000001560 0.000000917 0.000000151 25 6 0.000001343 0.000000209 -0.000000256 26 6 0.000000121 0.000000613 0.000000211 27 6 0.000001007 0.000002264 0.000000768 28 6 0.000001069 0.000002773 0.000001145 29 6 0.000000718 0.000001884 0.000000665 30 6 -0.000000238 0.000000250 0.000000216 31 6 -0.000000419 -0.000000403 0.000000201 32 1 -0.000004014 0.000004211 0.000003320 33 1 -0.000003490 0.000001342 0.000001705 34 1 0.000000714 0.000000853 0.000000268 35 1 0.000000309 -0.000002385 -0.000001356 36 1 -0.000000300 -0.000004849 -0.000002292 37 1 -0.000000941 -0.000003419 -0.000001395 38 1 -0.000000557 -0.000002086 -0.000000901 39 1 0.000002266 0.000002129 0.000000342 40 1 0.000002030 0.000000745 -0.000000320 41 1 0.000001475 0.000003094 0.000000966 42 1 0.000000722 0.000002367 0.000000915 43 1 -0.000000735 -0.000000509 -0.000000066 44 1 -0.000002616 -0.000001181 0.000000098 45 1 -0.000002084 -0.000000837 0.000000206 46 1 0.000003315 -0.000000158 -0.000001207 47 1 0.000003411 -0.000002289 -0.000002187 48 1 0.000003118 -0.000000736 -0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004849 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000654 RMS 0.000000114 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -4.32D-11 DEPred=-6.26D-11 R= 6.90D-01 Trust test= 6.90D-01 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.89476810D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50813 0.49187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 0.00000 2.14274 A14 2.21347 -0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94491 0.00000 -0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 -0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 0.00000 -0.00000 0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A26 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 -0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 -0.00000 0.00000 1.88912 A33 1.91554 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 -0.00000 0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 -0.00000 0.00000 -0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 -0.00000 0.00000 2.13287 A41 2.16267 -0.00000 -0.00000 0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 -0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 -0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 -0.00000 0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 -0.00000 0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 -0.00000 0.00000 2.20443 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 0.00000 -0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 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 0.000112 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.620668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963179 7.935135 6.652495 2 9 0 -2.032114 10.792595 2.892849 3 9 0 2.331516 9.568303 -0.072473 4 8 0 1.107678 8.410869 4.417641 5 7 0 1.139615 11.153844 5.063909 6 7 0 2.169621 10.877882 5.888352 7 7 0 2.736004 12.511835 4.433114 8 7 0 -0.479092 7.355693 6.488460 9 7 0 3.707065 4.240221 12.055753 10 6 0 3.099860 11.716692 5.474154 11 6 0 1.497567 12.123461 4.200615 12 6 0 -0.086606 10.387375 5.130831 13 6 0 -0.046796 9.169954 4.171859 14 6 0 -1.327766 8.298847 4.358224 15 6 0 -1.293975 7.069442 3.440506 16 6 0 -1.458100 7.853043 5.791279 17 6 0 -2.195143 7.250766 8.028165 18 6 0 -0.874525 7.014092 7.766934 19 6 0 2.936000 4.712689 11.333169 20 6 0 0.108771 6.431314 8.698232 21 6 0 -0.140796 6.387413 10.075634 22 6 0 0.780801 5.822364 10.942783 23 6 0 1.975724 5.298476 10.436286 24 6 0 2.241169 5.346164 9.063903 25 6 0 1.310415 5.910275 8.204086 26 6 0 0.049443 9.668487 2.734894 27 6 0 1.164446 9.370391 1.952905 28 6 0 1.249232 9.868025 0.661420 29 6 0 0.262425 10.663494 0.101321 30 6 0 -0.854615 10.967677 0.872869 31 6 0 -0.938849 10.468381 2.161520 32 1 0 4.072642 11.761319 5.942205 33 1 0 0.829894 12.506552 3.440818 34 1 0 1.008735 8.009104 5.298363 35 1 0 -2.196733 8.914579 4.111032 36 1 0 -2.751945 7.043101 8.929610 37 1 0 -1.053454 6.814216 10.477916 38 1 0 0.587587 5.791352 12.009054 39 1 0 3.170292 4.940248 8.680048 40 1 0 1.505456 5.945639 7.138545 41 1 0 1.961419 8.760563 2.358334 42 1 0 0.373058 11.032158 -0.911270 43 1 0 -1.659538 11.585426 0.492349 44 1 0 -0.930256 11.037344 4.891370 45 1 0 -0.179698 10.045035 6.163229 46 1 0 -0.401058 6.477161 3.649863 47 1 0 -2.177337 6.448407 3.604661 48 1 0 -1.274219 7.375607 2.392145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813200 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668273 4.225625 4.795681 0.000000 5 N 5.451295 3.860553 5.506086 2.818261 0.000000 6 N 5.965677 5.160900 6.105132 3.062166 1.347877 7 N 7.638882 5.297467 5.397064 4.412437 2.188721 8 N 2.556041 5.210815 7.472684 2.814166 4.367553 9 N 9.345574 12.642412 13.318199 9.082503 10.162474 10 C 7.242175 5.818440 5.997582 4.001683 2.080302 11 C 6.591816 3.992506 5.048127 3.739312 1.346685 12 C 4.074753 2.992954 5.795909 2.416925 1.447609 13 C 4.022887 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976946 5.884975 2.438743 3.838876 15 C 3.721900 3.834925 5.632896 2.919274 5.023957 16 C 1.735999 4.167896 7.189360 2.963321 4.262919 17 C 1.717763 6.240401 9.564620 5.028951 5.928022 18 C 2.540231 6.274855 8.846411 4.134958 5.338601 19 C 8.191043 11.527637 12.410924 8.052566 9.166194 20 C 3.985398 7.570114 9.576354 4.820779 6.047581 21 C 4.698848 8.635688 10.918537 6.137259 7.033897 22 C 6.073529 9.870011 11.737659 7.027424 7.944469 23 C 6.757352 10.156355 11.348657 6.831148 7.990423 24 C 6.293084 9.273967 10.065186 5.680226 7.137404 25 C 4.977057 7.951024 9.106329 4.542162 6.114319 26 C 5.237175 2.370959 3.619282 2.352255 2.969692 27 C 6.417428 3.622727 2.345928 2.645530 3.586037 28 C 7.574526 4.074474 1.341556 4.031443 4.587728 29 C 7.795277 3.615827 2.347506 4.941598 5.063317 30 C 6.859040 2.344670 3.606016 4.790957 4.645043 31 C 5.539323 1.354691 4.061545 3.675828 3.635070 32 H 8.040335 6.892391 6.634545 4.726608 3.121391 33 H 6.752786 3.380682 4.819895 4.219711 2.135455 34 H 4.197052 4.772953 5.746889 0.973076 3.156183 35 H 2.829449 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142783 10.642167 6.093057 6.854641 37 H 4.420108 8.620819 11.417255 6.629233 7.276909 38 H 6.774694 10.722895 12.777713 8.047479 8.791821 39 H 7.120378 9.736872 9.936250 5.870920 7.470535 40 H 4.915592 7.350737 8.112019 3.693090 5.618128 41 H 6.585804 4.512557 2.588095 2.256525 3.704496 42 H 8.827942 4.507056 2.584959 5.983988 6.025377 43 H 7.278152 2.555346 4.507364 5.757015 5.377795 44 H 4.105853 2.295230 6.118577 3.357970 2.080315 45 H 3.526872 3.832190 6.739247 2.715679 2.044150 46 H 4.207844 4.675081 5.556789 2.570019 5.122945 47 H 3.480977 4.404513 6.601880 3.911971 5.939083 48 H 4.616950 3.535664 4.887084 3.293606 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447654 6.414600 0.000000 9 N 9.190164 11.290136 7.630519 0.000000 10 C 1.319282 1.359562 5.732018 9.979166 0.000000 11 C 2.202630 1.318566 5.645621 11.345948 2.086793 12 C 2.430019 3.601009 3.344891 10.006696 3.469656 13 C 3.282662 4.356650 2.974065 10.027438 4.252445 14 C 4.606997 5.853982 2.479455 10.053553 5.703580 15 C 5.700233 6.844388 3.167964 10.355548 6.711068 16 C 4.724344 6.414005 1.300721 8.886791 5.983589 17 C 6.065141 8.057261 2.307928 7.753767 7.382717 18 C 5.265431 7.373971 1.381142 6.861435 6.570161 19 C 8.260931 10.415250 6.489956 1.157538 9.132960 20 C 5.649291 7.878218 2.466404 5.387166 6.875791 21 C 6.560158 8.810366 3.730928 4.830874 7.750915 22 C 7.282469 9.536647 4.876415 3.507834 8.368216 23 C 7.200769 9.415341 5.083659 2.596174 8.190234 24 C 6.378805 8.546105 4.250992 3.510431 7.362559 25 C 5.547790 7.735187 2.869658 4.834082 6.661014 26 C 3.987742 4.264527 4.440454 11.389587 4.582983 27 C 4.332510 4.299989 5.227952 11.612540 4.652972 28 C 5.402568 4.840030 6.576725 12.943876 5.477663 29 C 6.096973 5.319717 7.230971 14.001158 6.166652 30 C 5.857399 5.286995 6.687474 13.824777 6.113159 31 C 4.870272 4.779162 5.350011 12.580554 5.370567 32 H 2.098774 2.151100 6.358163 9.699280 1.080449 33 H 3.230766 2.148938 6.126412 12.281182 3.148186 34 H 3.150497 4.899663 2.014177 8.194375 4.260271 35 H 5.106708 6.113582 3.321533 10.946371 6.145228 36 H 6.940937 8.957852 3.350043 7.703747 8.247802 37 H 6.925727 9.130306 4.066798 5.637159 8.143827 38 H 8.114100 10.352558 5.836260 3.484154 9.172027 39 H 6.637049 8.692180 4.894429 3.489060 7.496860 40 H 5.131386 7.207534 2.519781 5.651058 6.214288 41 H 4.121579 4.356229 4.998770 10.840696 4.443318 42 H 7.034649 6.027885 8.306537 15.012984 6.976938 43 H 6.654316 5.975672 7.432190 14.712742 6.891116 44 H 3.260159 3.978139 4.038415 10.910270 4.128315 45 H 2.507686 4.192817 2.725432 9.139181 3.744964 46 H 5.566468 6.846307 2.972464 9.619748 6.560270 47 H 6.612982 7.848083 3.467492 10.532010 7.687563 48 H 6.029048 6.828491 4.172819 11.314996 6.890309 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431634 2.956353 2.519633 1.506445 2.483365 17 C 7.213141 4.762225 4.813498 3.913986 4.678846 18 C 6.667166 4.353032 4.272872 3.670876 4.347066 19 C 10.385661 8.933487 8.946990 8.926931 9.259649 20 C 7.386328 5.330566 5.292674 4.938319 5.478922 21 C 8.372713 6.360323 6.527321 6.144205 6.769040 22 C 9.256047 7.441136 7.598466 7.344076 7.883150 23 C 9.257032 7.635309 7.636882 7.540432 7.922637 24 C 8.374740 6.804513 6.617269 6.602958 6.862181 25 C 7.393678 5.607225 5.359699 5.239841 5.551415 26 C 3.205043 2.505160 1.524030 2.531367 3.009601 27 C 3.569673 3.563509 2.535950 3.625587 3.681189 28 C 4.204113 4.693594 3.806597 4.771750 4.692898 29 C 4.523416 5.049162 4.346903 5.122644 5.146819 30 C 4.235858 4.365413 3.842879 4.415226 4.688500 31 C 3.582363 3.090257 2.554043 3.111855 3.648932 32 H 3.129744 4.454817 5.178714 6.607732 7.554654 33 H 1.081590 2.861298 3.526456 4.816836 5.837207 34 H 4.286250 2.623740 1.931510 2.535163 3.104363 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138292 5.720046 5.871756 4.950026 5.679492 37 H 8.608153 6.503351 6.806556 6.303175 7.046143 38 H 10.094325 8.299874 8.557980 8.275948 8.865315 39 H 8.629130 7.271555 6.968776 7.084553 7.205272 40 H 6.840833 5.127826 4.648325 4.614643 4.772342 41 H 3.862414 3.811517 2.736678 3.877045 3.824732 42 H 5.346665 6.093769 5.429759 6.175058 6.117194 43 H 4.899800 5.042317 4.687669 5.084944 5.405495 44 H 2.747930 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982375 4.193080 2.765703 2.163124 1.091755 47 H 6.787217 4.713366 3.502532 2.171119 1.092226 48 H 5.787528 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420837 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420411 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237168 5.763763 10.335496 6.785589 27 C 4.890113 7.258679 6.596399 10.621767 7.433172 28 C 6.140460 8.542991 7.946295 11.971169 8.814872 29 C 6.575292 8.973361 8.565770 12.989014 9.583414 30 C 5.852853 8.173782 7.947287 12.763679 9.096318 31 C 4.503861 6.807999 6.584597 11.500504 7.753968 32 H 6.773958 7.998841 7.095087 8.946376 7.191447 33 H 5.693393 7.603807 7.196349 11.290225 8.066531 34 H 2.520436 4.276883 3.260454 7.141399 3.854668 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600048 2.934538 37 H 4.817413 2.737756 2.724222 4.589512 2.159782 38 H 6.862663 5.071583 4.650640 2.671213 3.405930 39 H 6.184770 5.878039 4.636286 2.673148 3.405366 40 H 3.773061 4.023582 2.683426 4.600161 2.149240 41 H 4.929687 7.190513 6.351826 9.893571 7.003714 42 H 7.640947 10.040322 9.644301 14.015371 10.657398 43 H 6.484591 8.710033 8.627452 13.633666 9.850294 44 H 3.350854 5.077164 4.945556 9.820690 6.065252 45 H 2.564661 3.917646 3.498753 8.054177 4.423622 46 H 2.756094 4.794448 4.178844 8.560520 5.074254 47 H 2.696591 4.495719 4.397936 9.428084 5.583104 48 H 3.437421 5.712128 5.401740 10.235183 6.524651 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093789 9.061953 7.971355 6.754722 27 C 8.751031 9.672310 9.444915 8.241361 7.146395 28 C 10.132831 11.058627 10.814646 9.593377 8.518177 29 C 10.859760 11.884551 11.769890 10.607417 9.452310 30 C 10.304331 11.425935 11.472123 10.405687 9.165774 31 C 8.940044 10.082324 10.183045 9.164743 7.896082 32 H 7.982303 8.432864 8.146298 7.365698 6.854248 33 H 9.077824 10.047898 10.109691 9.213139 8.150490 34 H 5.174323 6.057496 5.889042 4.773828 3.597126 35 H 6.796317 8.068477 8.396096 7.547151 6.170819 36 H 2.925986 4.245392 5.259718 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343133 9.149844 8.788604 7.530009 6.536112 42 H 11.939420 12.954797 12.814471 11.632903 10.497715 43 H 11.007510 12.181121 12.313519 11.296701 10.024911 44 H 7.008687 8.169659 8.492668 7.736762 6.502424 45 H 5.355990 6.449624 6.740526 6.029420 4.845800 46 H 6.431666 7.417023 7.286558 6.129629 4.898106 47 H 6.784151 7.936658 8.077212 7.109252 5.797302 48 H 7.829251 8.930234 8.921031 7.809542 6.527341 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392811 1.384562 32 H 5.554541 5.485313 6.280358 7.059668 7.113783 33 H 3.026887 3.487308 3.855220 3.856310 3.435123 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.288000 8.332395 9.610025 10.006616 9.160417 37 H 8.325721 9.172182 10.535260 11.145501 10.466504 38 H 10.066371 10.689641 12.075837 12.870028 12.364826 39 H 8.212236 8.300846 9.605824 10.714747 10.652785 40 H 5.947414 6.223832 7.576537 8.563049 8.369558 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143884 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975058 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350326 3.701519 4.811674 5.527906 5.299258 47 H 4.010481 4.736433 5.665494 5.999399 5.443903 48 H 2.669618 3.181066 3.946564 4.291778 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409393 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886838 4.869239 0.000000 35 H 2.792342 7.124759 4.744674 3.536194 0.000000 36 H 7.799161 8.818229 8.532626 5.316186 5.198979 37 H 9.084520 8.445316 9.245022 5.701592 6.801163 38 H 11.008113 9.197433 10.888861 7.080195 8.937882 39 H 9.483486 7.405204 9.496102 5.052326 8.091735 40 H 7.155460 6.468680 7.561425 2.809073 5.629089 41 H 3.371488 5.128931 4.060117 3.180577 4.515075 42 H 3.388359 7.822322 4.617706 6.935595 6.025901 43 H 2.133850 7.911370 3.967269 6.558013 4.529555 44 H 2.788526 5.163079 2.713080 3.618780 2.592108 45 H 4.095022 4.590957 3.806555 2.511052 3.091581 46 H 4.293509 7.293227 6.157312 2.655545 3.062373 47 H 4.447100 8.529560 6.765456 3.931343 2.517695 48 H 3.119441 7.773438 5.643900 3.749573 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711934 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267233 8.877237 10.190193 7.484668 5.566159 42 H 11.068926 12.228635 13.944420 11.701678 9.589292 43 H 9.644348 11.083471 13.086457 11.598451 9.273420 44 H 5.964889 7.004247 8.971382 8.266992 6.075191 45 H 4.825031 5.460601 7.270229 6.604216 4.538286 46 H 5.807124 6.867425 8.445344 6.357626 4.011012 47 H 5.388777 6.974135 8.871886 7.525373 5.128750 48 H 6.710639 8.108241 9.922758 8.076037 5.683284 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947208 4.492620 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530335 6.492394 6.135800 4.755697 4.369867 47 H 4.901907 6.921626 6.028562 4.926375 4.844849 48 H 3.519745 5.195810 4.634682 4.446657 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926765530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000038 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1631 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1279 224. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000051 -0.000004287 -0.000002132 2 9 -0.000001154 -0.000001819 -0.000000538 3 9 0.000001954 0.000004333 0.000001512 4 8 0.000000720 0.000001274 0.000000405 5 7 -0.000002865 0.000001156 0.000001420 6 7 -0.000002940 0.000001906 0.000001817 7 7 -0.000004113 0.000003193 0.000002843 8 7 0.000000732 -0.000001248 -0.000000901 9 7 0.000001178 0.000001567 0.000000359 10 6 -0.000003697 0.000003204 0.000002785 11 6 -0.000003481 0.000001779 0.000002004 12 6 -0.000001937 -0.000000389 0.000000421 13 6 -0.000000057 0.000000036 -0.000000023 14 6 0.000000922 -0.000001517 -0.000000993 15 6 0.000002832 -0.000001143 -0.000001438 16 6 0.000000554 -0.000002234 -0.000001299 17 6 -0.000000007 -0.000003910 -0.000001914 18 6 0.000000472 -0.000002266 -0.000001198 19 6 0.000001301 0.000000726 0.000000325 20 6 0.000000587 -0.000001442 -0.000000874 21 6 -0.000000166 -0.000002230 -0.000001135 22 6 -0.000000172 -0.000001392 -0.000000688 23 6 0.000000830 0.000000147 -0.000000311 24 6 0.000001640 0.000000937 -0.000000246 25 6 0.000001397 0.000000174 -0.000000382 26 6 0.000000241 0.000000652 0.000000236 27 6 0.000000999 0.000002226 0.000000812 28 6 0.000001200 0.000002788 0.000001029 29 6 0.000000604 0.000001879 0.000000701 30 6 -0.000000237 0.000000292 0.000000244 31 6 -0.000000362 -0.000000300 -0.000000002 32 1 -0.000004020 0.000004167 0.000003314 33 1 -0.000003472 0.000001333 0.000001757 34 1 0.000000692 0.000000848 0.000000199 35 1 0.000000335 -0.000002460 -0.000001310 36 1 -0.000000276 -0.000004863 -0.000002305 37 1 -0.000000883 -0.000003450 -0.000001407 38 1 -0.000000557 -0.000002102 -0.000000804 39 1 0.000002361 0.000002116 0.000000339 40 1 0.000002044 0.000000748 -0.000000260 41 1 0.000001493 0.000003022 0.000001011 42 1 0.000000738 0.000002365 0.000000928 43 1 -0.000000712 -0.000000504 -0.000000034 44 1 -0.000002606 -0.000001252 0.000000178 45 1 -0.000002165 -0.000000848 0.000000269 46 1 0.000003416 -0.000000198 -0.000001173 47 1 0.000003485 -0.000002251 -0.000002200 48 1 0.000003100 -0.000000762 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001838 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 0.000000041 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 1.50D-11 DEPred=-4.62D-11 R=-3.25D-01 Trust test=-3.25D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.25967766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 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0.00000 2.09316 A59 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 -0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 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0.00000 -3.13936 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11464 0.00000 0.00000 0.00000 0.00000 -3.11463 D88 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D89 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D90 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D91 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D92 -3.12978 0.00000 0.00000 0.00000 0.00000 -3.12978 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D96 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D97 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 0.00000 -0.00000 -0.00000 0.02456 D103 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D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.280367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963194 7.935090 6.652477 2 9 0 -2.032105 10.792611 2.892864 3 9 0 2.331506 9.568303 -0.072479 4 8 0 1.107674 8.410849 4.417629 5 7 0 1.139631 11.153825 5.063910 6 7 0 2.169651 10.877842 5.888328 7 7 0 2.736010 12.511828 4.433119 8 7 0 -0.479095 7.355695 6.488459 9 7 0 3.707075 4.240278 12.055773 10 6 0 3.099884 11.716659 5.474132 11 6 0 1.497568 12.123462 4.200633 12 6 0 -0.086592 10.387359 5.130839 13 6 0 -0.046796 9.169945 4.171858 14 6 0 -1.327772 8.298847 4.358220 15 6 0 -1.293993 7.069447 3.440495 16 6 0 -1.458106 7.853033 5.791273 17 6 0 -2.195157 7.250726 8.028148 18 6 0 -0.874532 7.014079 7.766927 19 6 0 2.936007 4.712732 11.333184 20 6 0 0.108767 6.431315 8.698230 21 6 0 -0.140807 6.387410 10.075631 22 6 0 0.780793 5.822375 10.942786 23 6 0 1.975727 5.298504 10.436295 24 6 0 2.241179 5.346196 9.063914 25 6 0 1.310421 5.910294 8.204091 26 6 0 0.049442 9.668488 2.734895 27 6 0 1.164440 9.370388 1.952902 28 6 0 1.249227 9.868030 0.661420 29 6 0 0.262425 10.663510 0.101328 30 6 0 -0.854610 10.967697 0.872882 31 6 0 -0.938844 10.468393 2.161530 32 1 0 4.072675 11.761274 5.942167 33 1 0 0.829882 12.506571 3.440858 34 1 0 1.008735 8.009088 5.298354 35 1 0 -2.196735 8.914586 4.111035 36 1 0 -2.751962 7.043044 8.929588 37 1 0 -1.053474 6.814201 10.477907 38 1 0 0.587574 5.791360 12.009056 39 1 0 3.170310 4.940293 8.680065 40 1 0 1.505469 5.945659 7.138552 41 1 0 1.961410 8.760550 2.358324 42 1 0 0.373057 11.032180 -0.911260 43 1 0 -1.659530 11.585455 0.492369 44 1 0 -0.930241 11.037333 4.891389 45 1 0 -0.179678 10.045013 6.163235 46 1 0 -0.401079 6.477159 3.649844 47 1 0 -2.177358 6.448417 3.604648 48 1 0 -1.274239 7.375618 2.392136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813215 0.000000 3 F 8.713568 5.416022 0.000000 4 O 4.668281 4.225625 4.795679 0.000000 5 N 5.451327 3.860547 5.506082 2.818265 0.000000 6 N 5.965719 5.160893 6.105105 3.062157 1.347877 7 N 7.638914 5.297453 5.397071 4.412454 2.188721 8 N 2.556041 5.210809 7.472685 2.814164 4.367539 9 N 9.345574 12.642396 13.318204 9.082500 10.162433 10 C 7.242214 5.818429 5.997561 4.001685 2.080302 11 C 6.591843 3.992494 5.048146 3.739332 1.346685 12 C 4.074781 2.992955 5.795909 2.416926 1.447609 13 C 4.022898 2.865366 4.881537 1.403364 2.477730 14 C 2.840869 2.976947 5.884975 2.438743 3.838876 15 C 3.721881 3.834927 5.632895 2.919272 5.023957 16 C 1.736000 4.167897 7.189360 2.963322 4.262924 17 C 1.717763 6.240407 9.564623 5.028958 5.928044 18 C 2.540231 6.274852 8.846413 4.134961 5.338600 19 C 8.191043 11.527622 12.410928 8.052563 9.166157 20 C 3.985398 7.570107 9.576356 4.820779 6.047567 21 C 4.698847 8.635678 10.918541 6.137263 7.033888 22 C 6.073529 9.869999 11.737663 7.027426 7.944451 23 C 6.757352 10.156342 11.348660 6.831145 7.990391 24 C 6.293084 9.273955 10.065188 5.680219 7.137366 25 C 4.977057 7.951015 9.106331 4.542156 6.114289 26 C 5.237183 2.370959 3.619282 2.352255 2.969688 27 C 6.417433 3.622727 2.345928 2.645528 3.586034 28 C 7.574530 4.074474 1.341556 4.031442 4.587723 29 C 7.795283 3.615827 2.347507 4.941597 5.063311 30 C 6.859048 2.344670 3.606016 4.790956 4.645036 31 C 5.539334 1.354691 4.061545 3.675827 3.635063 32 H 8.040378 6.892379 6.634512 4.726605 3.121391 33 H 6.752804 3.380669 4.819941 4.219739 2.135454 34 H 4.197064 4.772954 5.746888 0.973076 3.156180 35 H 2.829451 2.244554 6.199524 3.356615 4.129588 36 H 2.454710 7.142792 10.642170 6.093065 6.854668 37 H 4.420107 8.620809 11.417260 6.629239 7.276909 38 H 6.774694 10.722881 12.777718 8.047483 8.791805 39 H 7.120379 9.736860 9.936251 5.870910 7.470489 40 H 4.915593 7.350730 8.112019 3.693077 5.618093 41 H 6.585807 4.512557 2.588095 2.256523 3.704495 42 H 8.827947 4.507056 2.584959 5.983987 6.025371 43 H 7.278161 2.555346 4.507364 5.757014 5.377787 44 H 4.105878 2.295233 6.118581 3.357971 2.080314 45 H 3.526910 3.832194 6.739245 2.715678 2.044151 46 H 4.207826 4.675083 5.556787 2.570016 5.122946 47 H 3.480947 4.404516 6.601879 3.911970 5.939084 48 H 4.616934 3.535666 4.887084 3.293604 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447643 6.414595 0.000000 9 N 9.190120 11.290101 7.630520 0.000000 10 C 1.319282 1.359562 5.732011 9.979126 0.000000 11 C 2.202630 1.318566 5.645612 11.345913 2.086793 12 C 2.430019 3.601009 3.344873 10.006659 3.469657 13 C 3.282654 4.356656 2.974058 10.027427 4.252442 14 C 4.606995 5.853985 2.479456 10.053556 5.703581 15 C 5.700227 6.844395 3.167978 10.355574 6.711066 16 C 4.724352 6.414013 1.300721 8.886792 5.983599 17 C 6.065175 8.057285 2.307928 7.753767 7.382751 18 C 5.265439 7.373977 1.381142 6.861436 6.570171 19 C 8.260892 10.415220 6.489957 1.157538 9.132926 20 C 5.649282 7.878212 2.466405 5.387166 6.875787 21 C 6.560160 8.810364 3.730927 4.830874 7.750920 22 C 7.282459 9.536636 4.876414 3.507835 8.368210 23 C 7.200737 9.415317 5.083660 2.596174 8.190207 24 C 6.378759 8.546075 4.250994 3.510432 7.362520 25 C 5.547754 7.735166 2.869660 4.834083 6.660986 26 C 3.987726 4.264527 4.440450 11.389579 4.582970 27 C 4.332487 4.299995 5.227951 11.612538 4.652956 28 C 5.402543 4.840032 6.576725 12.943875 5.477642 29 C 6.096951 5.319710 7.230970 14.001153 6.166629 30 C 5.857382 5.286982 6.687471 13.824768 6.113139 31 C 4.870258 4.779152 5.350007 12.580542 5.370552 32 H 2.098774 2.151100 6.358158 9.699239 1.080449 33 H 3.230766 2.148938 6.126403 12.281149 3.148186 34 H 3.150483 4.899672 2.014177 8.194369 4.260268 35 H 5.106708 6.113580 3.321531 10.946369 6.145227 36 H 6.940980 8.957883 3.350042 7.703745 8.247845 37 H 6.925745 9.130313 4.066796 5.637160 8.143847 38 H 8.114097 10.352550 5.836259 3.484154 9.172027 39 H 6.636987 8.692141 4.894432 3.489061 7.496805 40 H 5.131337 7.207508 2.519785 5.651059 6.214249 41 H 4.121555 4.356244 4.998770 10.840698 4.443305 42 H 7.034626 6.027876 8.306536 15.012980 6.976914 43 H 6.654301 5.975655 7.432186 14.712730 6.891096 44 H 3.260162 3.978134 4.038393 10.910228 4.128315 45 H 2.507693 4.192817 2.725408 9.139136 3.744969 46 H 5.566459 6.846319 2.972481 9.619782 6.560269 47 H 6.612978 7.848089 3.467508 10.532044 7.687563 48 H 6.029038 6.828496 4.172830 11.315023 6.890304 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333039 1.550266 0.000000 14 C 4.757631 2.549382 1.560269 0.000000 15 C 5.823546 3.914539 2.549997 1.534531 0.000000 16 C 5.431639 2.956354 2.519634 1.506445 2.483365 17 C 7.213158 4.762239 4.813505 3.913986 4.678838 18 C 6.667166 4.353025 4.272871 3.670877 4.347072 19 C 10.385629 8.933453 8.946980 8.926934 9.259673 20 C 7.386317 5.330547 5.292668 4.938320 5.478935 21 C 8.372703 6.360306 6.527317 6.144205 6.769051 22 C 9.256029 7.441113 7.598459 7.344076 7.883165 23 C 9.257006 7.635278 7.636872 7.540434 7.922659 24 C 8.374711 6.804478 6.617257 6.602962 6.862206 25 C 7.393657 5.607195 5.359689 5.239845 5.551438 26 C 3.205051 2.505160 1.524030 2.531367 3.009602 27 C 3.569690 3.563509 2.535949 3.625587 3.681189 28 C 4.204127 4.693594 3.806596 4.771749 4.692898 29 C 4.523421 5.049163 4.346903 5.122644 5.146820 30 C 4.235854 4.365414 3.842879 4.415227 4.688501 31 C 3.582359 3.090258 2.554043 3.111856 3.648934 32 H 3.129744 4.454818 5.178709 6.607731 7.554649 33 H 1.081590 2.861297 3.526472 4.816842 5.837222 34 H 4.286260 2.623733 1.931509 2.535167 3.104371 35 H 4.894158 2.767989 2.165905 1.093312 2.160811 36 H 8.138314 5.720064 5.871765 4.950026 5.679482 37 H 8.608149 6.503342 6.806555 6.303172 7.046146 38 H 10.094308 8.299854 8.557974 8.275948 8.865328 39 H 8.629095 7.271516 6.968762 7.084558 7.205303 40 H 6.840809 5.127793 4.648313 4.614649 4.772369 41 H 3.862438 3.811516 2.736677 3.877044 3.824731 42 H 5.346669 6.093770 5.429759 6.175059 6.117195 43 H 4.899790 5.042318 4.687669 5.084945 5.405497 44 H 2.747922 1.091580 2.187542 2.818085 4.240463 45 H 3.314349 1.091653 2.179216 2.761393 4.184376 46 H 5.982388 4.193079 2.765703 2.163124 1.091755 47 H 6.787224 4.713366 3.502532 2.171119 1.092226 48 H 5.787538 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738378 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420838 23 C 6.316095 5.196788 4.265290 1.438637 2.790997 24 C 5.538874 4.937724 3.764527 2.456349 2.420411 25 C 4.154597 3.757232 2.486659 3.723963 1.399860 26 C 3.861350 6.237173 5.763763 10.335489 6.785586 27 C 4.890113 7.258683 6.596400 10.621766 7.433173 28 C 6.140461 8.542994 7.946296 11.971169 8.814873 29 C 6.575293 8.973365 8.565770 12.989010 9.583413 30 C 5.852855 8.173786 7.947286 12.763670 9.096314 31 C 4.503862 6.808004 6.584596 11.500493 7.753963 32 H 6.773969 7.998880 7.095102 8.946341 7.191447 33 H 5.693396 7.603815 7.196345 11.290195 8.066518 34 H 2.520442 4.276893 3.260459 7.141395 3.854669 35 H 2.120298 4.255844 4.327319 9.806123 5.703011 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817410 2.737757 2.724222 4.589512 2.159782 38 H 6.862662 5.071584 4.650640 2.671213 3.405931 39 H 6.184772 5.878038 4.636287 2.673149 3.405366 40 H 3.773064 4.023582 2.683427 4.600162 2.149240 41 H 4.929687 7.190517 6.351828 9.893573 7.003716 42 H 7.640947 10.040326 9.644301 14.015368 10.657397 43 H 6.484592 8.710037 8.627451 13.633655 9.850289 44 H 3.350850 5.077171 4.945543 9.820650 6.065227 45 H 2.564665 3.917665 3.498744 8.054135 4.423598 46 H 2.756094 4.794442 4.178853 8.560552 5.074273 47 H 2.696590 4.495706 4.397942 9.428116 5.583121 48 H 3.437421 5.712121 5.401746 10.235207 6.524664 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398632 0.000000 25 C 2.415857 2.790821 2.408247 1.387015 0.000000 26 C 8.042889 9.093785 9.061947 7.971348 6.754717 27 C 8.751032 9.672311 9.444913 8.241358 7.146393 28 C 10.132832 11.058627 10.814645 9.593376 8.518176 29 C 10.859758 11.884548 11.769887 10.607414 9.452308 30 C 10.304326 11.425928 11.472115 10.405680 9.165769 31 C 8.940038 10.082316 10.183036 9.164734 7.896076 32 H 7.982316 8.432864 8.146274 7.365657 6.854219 33 H 9.077807 10.047876 10.109665 9.213115 8.150472 34 H 5.174327 6.057498 5.889039 4.773820 3.597119 35 H 6.796312 8.068473 8.396094 7.547151 6.170820 36 H 2.925987 4.245392 5.259717 5.275300 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407018 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146542 1.083821 41 H 8.343137 9.149848 8.788606 7.530008 6.536111 42 H 11.939418 12.954795 12.814468 11.632901 10.497714 43 H 11.007502 12.181112 12.313509 11.296693 10.024906 44 H 7.008663 8.169628 8.492632 7.736725 6.502392 45 H 5.355970 6.449595 6.740487 6.029375 4.845761 46 H 6.431682 7.417045 7.286587 6.129662 4.898136 47 H 6.784164 7.936677 8.077240 7.109286 5.797332 48 H 7.829260 8.930248 8.921052 7.809567 6.527363 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554524 5.485290 6.280328 7.059638 7.113758 33 H 3.026910 3.487347 3.855260 3.856338 3.435134 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062290 36 H 7.288006 8.332400 9.610029 10.006621 9.160423 37 H 8.325720 9.172184 10.535261 11.145499 10.466498 38 H 10.066367 10.689642 12.075838 12.870025 12.364818 39 H 8.212227 8.300842 9.605822 10.714743 10.652778 40 H 5.947408 6.223828 7.576536 8.563048 8.369555 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735687 3.975061 4.899999 4.950442 4.019822 45 H 3.456556 4.470870 5.687096 6.109395 5.412459 46 H 3.350326 3.701519 4.811673 5.527906 5.299259 47 H 4.010482 4.736433 5.665495 5.999400 5.443905 48 H 2.669620 3.181067 3.946565 4.291779 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409375 0.000000 33 H 2.986510 4.162658 0.000000 34 H 4.436317 4.886832 4.869254 0.000000 35 H 2.792343 7.124758 4.744671 3.536197 0.000000 36 H 7.799168 8.818279 8.532637 5.316196 5.198980 37 H 9.084514 8.445347 9.245008 5.701599 6.801156 38 H 11.008104 9.197442 10.888837 7.080199 8.937877 39 H 9.483477 7.405142 9.496076 5.052314 8.091737 40 H 7.155455 6.468637 7.561410 2.809059 5.629093 41 H 3.371487 5.128909 4.060161 3.180576 4.515074 42 H 3.388359 7.822289 4.617732 6.935595 6.025901 43 H 2.133850 7.911346 3.967268 6.558013 4.529556 44 H 2.788530 5.163080 2.713068 3.618773 2.592106 45 H 4.095025 4.590962 3.806549 2.511043 3.091586 46 H 4.293510 7.293222 6.157334 2.655553 3.062373 47 H 4.447102 8.529558 6.765467 3.931351 2.517696 48 H 3.119443 7.773428 5.643919 3.749580 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289446 4.958238 4.298491 0.000000 40 H 4.747397 4.295794 4.958644 2.481677 0.000000 41 H 8.267237 8.877243 10.190198 7.484665 5.566154 42 H 11.068931 12.228633 13.944417 11.701676 9.589292 43 H 9.644354 11.083463 13.086447 11.598444 9.273417 44 H 5.964902 7.004228 8.971353 8.266951 6.075160 45 H 4.825056 5.460592 7.270203 6.604167 4.538244 46 H 5.807114 6.867435 8.445364 6.357664 4.011047 47 H 5.388760 6.974138 8.871902 7.525413 5.128787 48 H 6.710630 8.108244 9.922770 8.076068 5.683311 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467864 5.947213 4.492625 0.000000 45 H 4.550983 7.164390 6.059839 1.779223 0.000000 46 H 3.530334 6.492394 6.135800 4.755695 4.369866 47 H 4.901906 6.921627 6.028564 4.926373 4.844852 48 H 3.519745 5.195811 4.634684 4.446657 4.748149 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367021 0.0722910 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927811709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000035 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3059 755. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 4.31D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000153 -0.000004237 -0.000002074 2 9 -0.000001127 -0.000001849 -0.000000478 3 9 0.000001994 0.000004343 0.000001487 4 8 0.000000719 0.000001203 0.000000515 5 7 -0.000003050 0.000001121 0.000001509 6 7 -0.000002886 0.000002081 0.000001784 7 7 -0.000003750 0.000002944 0.000002642 8 7 0.000000687 -0.000001413 -0.000001075 9 7 0.000001121 0.000001510 0.000000288 10 6 -0.000003808 0.000003373 0.000003053 11 6 -0.000003597 0.000001715 0.000002027 12 6 -0.000001986 -0.000000486 0.000000392 13 6 0.000000013 0.000000296 -0.000000104 14 6 0.000000972 -0.000001622 -0.000001005 15 6 0.000002934 -0.000001161 -0.000001490 16 6 0.000000522 -0.000002208 -0.000001240 17 6 -0.000000006 -0.000003818 -0.000001872 18 6 0.000000380 -0.000002262 -0.000001127 19 6 0.000000991 0.000001016 0.000000060 20 6 0.000000673 -0.000001453 -0.000000941 21 6 -0.000000069 -0.000002287 -0.000001036 22 6 0.000000257 -0.000001583 -0.000000847 23 6 0.000000841 0.000000099 -0.000000242 24 6 0.000001552 0.000000902 0.000000215 25 6 0.000001435 0.000000157 -0.000000306 26 6 0.000000245 0.000000591 0.000000191 27 6 0.000000966 0.000002281 0.000000792 28 6 0.000001075 0.000002795 0.000001139 29 6 0.000000694 0.000001854 0.000000679 30 6 -0.000000238 0.000000270 0.000000194 31 6 -0.000000346 -0.000000393 0.000000138 32 1 -0.000004058 0.000004210 0.000003315 33 1 -0.000003485 0.000001328 0.000001670 34 1 0.000000704 0.000000870 0.000000199 35 1 0.000000297 -0.000002413 -0.000001340 36 1 -0.000000276 -0.000004840 -0.000002312 37 1 -0.000000933 -0.000003411 -0.000001409 38 1 -0.000000569 -0.000002077 -0.000000920 39 1 0.000002270 0.000002131 0.000000329 40 1 0.000002027 0.000000750 -0.000000303 41 1 0.000001488 0.000003078 0.000000981 42 1 0.000000722 0.000002363 0.000000925 43 1 -0.000000746 -0.000000507 -0.000000059 44 1 -0.000002577 -0.000001239 0.000000154 45 1 -0.000002121 -0.000000826 0.000000197 46 1 0.000003360 -0.000000167 -0.000001186 47 1 0.000003429 -0.000002278 -0.000002185 48 1 0.000003107 -0.000000751 -0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004840 RMS 0.000001837 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 0.000000090 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -1.23D-11 DEPred=-1.28D-11 R= 9.59D-01 Trust test= 9.59D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.55939848D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 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2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 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-3.10787 D102 0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000054 0.000004 NO Predicted change in Energy=-6.239536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963161 7.935188 6.652515 2 9 0 -2.032124 10.792576 2.892832 3 9 0 2.331526 9.568300 -0.072468 4 8 0 1.107684 8.410895 4.417656 5 7 0 1.139597 11.153868 5.063908 6 7 0 2.169584 10.877929 5.888382 7 7 0 2.736002 12.511840 4.433111 8 7 0 -0.479090 7.355689 6.488461 9 7 0 3.707055 4.240157 12.055728 10 6 0 3.099832 11.716729 5.474184 11 6 0 1.497569 12.123460 4.200594 12 6 0 -0.086622 10.387395 5.130821 13 6 0 -0.046797 9.169966 4.171861 14 6 0 -1.327759 8.298849 4.358227 15 6 0 -1.293954 7.069437 3.440519 16 6 0 -1.458093 7.853056 5.791286 17 6 0 -2.195128 7.250813 8.028184 18 6 0 -0.874517 7.014108 7.766942 19 6 0 2.935993 4.712639 11.333151 20 6 0 0.108775 6.431314 8.698233 21 6 0 -0.140785 6.387413 10.075637 22 6 0 0.780809 5.822349 10.942779 23 6 0 1.975721 5.298443 10.436274 24 6 0 2.241158 5.346129 9.063890 25 6 0 1.310407 5.910257 8.204080 26 6 0 0.049443 9.668486 2.734891 27 6 0 1.164451 9.370394 1.952908 28 6 0 1.249237 9.868018 0.661420 29 6 0 0.262424 10.663473 0.101311 30 6 0 -0.854621 10.967652 0.872853 31 6 0 -0.938854 10.468365 2.161508 32 1 0 4.072603 11.761371 5.942257 33 1 0 0.829915 12.506528 3.440770 34 1 0 1.008736 8.009125 5.298376 35 1 0 -2.196730 8.914571 4.111028 36 1 0 -2.751926 7.043168 8.929636 37 1 0 -1.053434 6.814229 10.477925 38 1 0 0.587601 5.791337 12.009051 39 1 0 3.170272 4.940199 8.680029 40 1 0 1.505443 5.945618 7.138538 41 1 0 1.961429 8.760577 2.358345 42 1 0 0.373056 11.032130 -0.911282 43 1 0 -1.659550 11.585390 0.492326 44 1 0 -0.930273 11.037358 4.891346 45 1 0 -0.179723 10.045064 6.163221 46 1 0 -0.401033 6.477164 3.649885 47 1 0 -2.177312 6.448397 3.604675 48 1 0 -1.274196 7.375594 2.392157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813181 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668263 4.225623 4.795684 0.000000 5 N 5.451257 3.860559 5.506094 2.818255 0.000000 6 N 5.965627 5.160907 6.105169 3.062176 1.347877 7 N 7.638845 5.297485 5.397061 4.412415 2.188721 8 N 2.556041 5.210821 7.472684 2.814169 4.367570 9 N 9.345574 12.642430 13.318196 9.082507 10.162519 10 C 7.242127 5.818454 5.997615 4.001680 2.080302 11 C 6.591786 3.992522 5.048107 3.739286 1.346685 12 C 4.074721 2.992950 5.795910 2.416924 1.447609 13 C 4.022873 2.865363 4.881538 1.403364 2.477730 14 C 2.840871 2.976942 5.884975 2.438744 3.838876 15 C 3.721921 3.834921 5.632894 2.919276 5.023957 16 C 1.735999 4.167892 7.189359 2.963319 4.262914 17 C 1.717763 6.240392 9.564617 5.028943 5.927998 18 C 2.540230 6.274856 8.846409 4.134955 5.338602 19 C 8.191043 11.527653 12.410921 8.052569 9.166236 20 C 3.985398 7.570122 9.576351 4.820778 6.047598 21 C 4.698848 8.635699 10.918534 6.137255 7.033911 22 C 6.073530 9.870025 11.737655 7.027421 7.944492 23 C 6.757352 10.156369 11.348653 6.831150 7.990459 24 C 6.293083 9.273979 10.065184 5.680233 7.137445 25 C 4.977056 7.951032 9.106327 4.542168 6.114353 26 C 5.237164 2.370959 3.619282 2.352256 2.969699 27 C 6.417422 3.622727 2.345928 2.645532 3.586045 28 C 7.574520 4.074474 1.341556 4.031446 4.587737 29 C 7.795269 3.615827 2.347506 4.941600 5.063328 30 C 6.859029 2.344670 3.606016 4.790958 4.645054 31 C 5.539310 1.354691 4.061545 3.675828 3.635079 32 H 8.040282 6.892406 6.634593 4.726610 3.121391 33 H 6.752768 3.380701 4.819841 4.219677 2.135455 34 H 4.197038 4.772951 5.746891 0.973076 3.156185 35 H 2.829446 2.244548 6.199524 3.356615 4.129590 36 H 2.454709 7.142771 10.642163 6.093048 6.854609 37 H 4.420109 8.620830 11.417252 6.629226 7.276911 38 H 6.774695 10.722910 12.777708 8.047475 8.791840 39 H 7.120378 9.736883 9.936248 5.870930 7.470586 40 H 4.915591 7.350741 8.112018 3.693101 5.618167 41 H 6.585800 4.512556 2.588095 2.256529 3.704500 42 H 8.827935 4.507057 2.584959 5.983990 6.025388 43 H 7.278140 2.555347 4.507364 5.757015 5.377806 44 H 4.105827 2.295224 6.118571 3.357970 2.080316 45 H 3.526828 3.832181 6.739250 2.715681 2.044148 46 H 4.207864 4.675078 5.556789 2.570023 5.122945 47 H 3.481012 4.404508 6.601878 3.911974 5.939083 48 H 4.616970 3.535660 4.887081 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447667 6.414606 0.000000 9 N 9.190212 11.290172 7.630518 0.000000 10 C 1.319282 1.359562 5.732025 9.979207 0.000000 11 C 2.202629 1.318567 5.645631 11.345987 2.086793 12 C 2.430018 3.601010 3.344915 10.006740 3.469656 13 C 3.282671 4.356643 2.974074 10.027452 4.252448 14 C 4.606999 5.853977 2.479453 10.053550 5.703580 15 C 5.700241 6.844379 3.167948 10.355518 6.711071 16 C 4.724334 6.413996 1.300721 8.886790 5.983578 17 C 6.065099 8.057232 2.307928 7.753768 7.382676 18 C 5.265421 7.373963 1.381142 6.861435 6.570147 19 C 8.260974 10.415281 6.489955 1.157538 9.132995 20 C 5.649300 7.878222 2.466404 5.387166 6.875793 21 C 6.560156 8.810369 3.730929 4.830874 7.750908 22 C 7.282481 9.536658 4.876415 3.507835 8.368221 23 C 7.200804 9.415365 5.083658 2.596174 8.190260 24 C 6.378855 8.546133 4.250990 3.510431 7.362598 25 C 5.547829 7.735207 2.869655 4.834082 6.661043 26 C 3.987763 4.264529 4.440458 11.389596 4.583000 27 C 4.332541 4.299984 5.227954 11.612542 4.652996 28 C 5.402601 4.840033 6.576726 12.943877 5.477694 29 C 6.097003 5.319731 7.230973 14.001163 6.166684 30 C 5.857423 5.287015 6.687477 13.824788 6.113188 31 C 4.870290 4.779177 5.350015 12.580566 5.370588 32 H 2.098774 2.151100 6.358167 9.699321 1.080449 33 H 3.230766 2.148938 6.126423 12.281219 3.148186 34 H 3.150510 4.899650 2.014177 8.194380 4.260272 35 H 5.106708 6.113585 3.321535 10.946374 6.145230 36 H 6.940885 8.957815 3.350043 7.703750 8.247750 37 H 6.925707 9.130300 4.066801 5.637160 8.143804 38 H 8.114104 10.352568 5.836261 3.484154 9.172026 39 H 6.637116 8.692218 4.894426 3.489060 7.496917 40 H 5.131439 7.207557 2.519776 5.651058 6.214328 41 H 4.121611 4.356213 4.998771 10.840695 4.443338 42 H 7.034680 6.027901 8.306538 15.012988 6.976974 43 H 6.654336 5.975698 7.432194 14.712756 6.891145 44 H 3.260155 3.978145 4.038444 10.910322 4.128315 45 H 2.507677 4.192817 2.725461 9.139236 3.744959 46 H 5.566478 6.846294 2.972443 9.619709 6.560271 47 H 6.612986 7.848076 3.467472 10.531971 7.687564 48 H 6.029060 6.828484 4.172805 11.314965 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333019 1.550266 0.000000 14 C 4.757623 2.549382 1.560270 0.000000 15 C 5.823527 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956353 2.519632 1.506445 2.483365 17 C 7.213122 4.762211 4.813492 3.913986 4.678854 18 C 6.667166 4.353042 4.272874 3.670875 4.347059 19 C 10.385696 8.933529 8.947003 8.926928 9.259621 20 C 7.386341 5.330590 5.292681 4.938317 5.478906 21 C 8.372727 6.360345 6.527327 6.144206 6.769028 22 C 9.256068 7.441165 7.598474 7.344075 7.883132 23 C 9.257061 7.635347 7.636893 7.540429 7.922612 24 C 8.374770 6.804553 6.617281 6.602953 6.862150 25 C 7.393701 5.607261 5.359710 5.239836 5.551387 26 C 3.205035 2.505160 1.524030 2.531366 3.009599 27 C 3.569655 3.563510 2.535950 3.625587 3.681188 28 C 4.204099 4.693594 3.806596 4.771749 4.692896 29 C 4.523414 5.049161 4.346902 5.122643 5.146817 30 C 4.235865 4.365411 3.842877 4.415224 4.688497 31 C 3.582369 3.090255 2.554041 3.111852 3.648929 32 H 3.129744 4.454817 5.178720 6.607732 7.554659 33 H 1.081590 2.861300 3.526438 4.816830 5.837190 34 H 4.286237 2.623747 1.931511 2.535158 3.104356 35 H 4.894163 2.767986 2.165904 1.093312 2.160811 36 H 8.138268 5.720025 5.871747 4.950027 5.679505 37 H 8.608161 6.503365 6.806560 6.303178 7.046138 38 H 10.094346 8.299902 8.557987 8.275949 8.865299 39 H 8.629166 7.271601 6.968791 7.084546 7.205237 40 H 6.840855 5.127862 4.648337 4.614635 4.772309 41 H 3.862387 3.811519 2.736679 3.877046 3.824732 42 H 5.346664 6.093767 5.429758 6.175057 6.117192 43 H 4.899814 5.042315 4.687668 5.084942 5.405492 44 H 2.747939 1.091580 2.187543 2.818092 4.240467 45 H 3.314354 1.091654 2.179216 2.761387 4.184372 46 H 5.982359 4.193081 2.765705 2.163124 1.091754 47 H 6.787209 4.713365 3.502533 2.171118 1.092227 48 H 5.787517 4.240467 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026193 2.502235 3.721931 1.400517 22 C 5.972800 4.403586 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538870 4.937726 3.764526 2.456349 2.420410 25 C 4.154592 3.757234 2.486659 3.723963 1.399860 26 C 3.861347 6.237162 5.763763 10.335505 6.785592 27 C 4.890112 7.258675 6.596398 10.621769 7.433172 28 C 6.140459 8.542987 7.946294 11.971170 8.814872 29 C 6.575290 8.973357 8.565769 12.989019 9.583416 30 C 5.852851 8.173776 7.947287 12.763689 9.096322 31 C 4.503859 6.807992 6.584598 11.500515 7.753973 32 H 6.773945 7.998792 7.095068 8.946409 7.191443 33 H 5.693392 7.603801 7.196356 11.290259 8.066548 34 H 2.520429 4.276872 3.260448 7.141404 3.854666 35 H 2.120299 4.255844 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208476 6.600051 2.934540 37 H 4.817416 2.737754 2.724223 4.589512 2.159782 38 H 6.862664 5.071583 4.650640 2.671212 3.405930 39 H 6.184767 5.878040 4.636286 2.673148 3.405366 40 H 3.773056 4.023584 2.683425 4.600162 2.149239 41 H 4.929687 7.190510 6.351825 9.893570 7.003712 42 H 7.640945 10.040318 9.644300 14.015375 10.657399 43 H 6.484588 8.710027 8.627453 13.633679 9.850300 44 H 3.350861 5.077158 4.945575 9.820740 6.065283 45 H 2.564657 3.917624 3.498765 8.054230 4.423654 46 H 2.756093 4.794456 4.178834 8.560483 5.074232 47 H 2.696592 4.495734 4.397928 9.428048 5.583084 48 H 3.437421 5.712135 5.401734 10.235154 6.524636 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790820 2.408246 1.387015 0.000000 26 C 8.042896 9.093794 9.061960 7.971362 6.754727 27 C 8.751030 9.672310 9.444916 8.241363 7.146397 28 C 10.132830 11.058626 10.814646 9.593378 8.518177 29 C 10.859763 11.884555 11.769894 10.607420 9.452312 30 C 10.304338 11.425944 11.472131 10.405693 9.165777 31 C 8.940051 10.082333 10.183055 9.164751 7.896088 32 H 7.982286 8.432860 8.146321 7.365739 6.854277 33 H 9.077845 10.047925 10.109720 9.213164 8.150508 34 H 5.174318 6.057494 5.889046 4.773836 3.597134 35 H 6.796322 8.068482 8.396099 7.547150 6.170818 36 H 2.925985 4.245393 5.259721 5.275306 4.279307 37 H 1.084867 2.136437 3.387495 3.874164 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873660 3.407016 2.153993 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146543 1.083821 41 H 8.343129 9.149840 8.788602 7.530010 6.536113 42 H 11.939423 12.954801 12.814474 11.632905 10.497716 43 H 11.007518 12.181132 12.313530 11.296708 10.024916 44 H 7.008720 8.169698 8.492713 7.736807 6.502463 45 H 5.356017 6.449661 6.740574 6.029472 4.845846 46 H 6.431646 7.416997 7.286523 6.129590 4.898072 47 H 6.784137 7.936636 8.077179 7.109213 5.797267 48 H 7.829239 8.930216 8.921005 7.809511 6.527314 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554564 5.485347 6.280401 7.059710 7.113817 33 H 3.026860 3.487261 3.855173 3.856279 3.435113 34 H 3.200808 3.615169 5.001468 5.883199 5.640056 35 H 2.739970 4.020298 4.968254 5.018359 4.062287 36 H 7.287992 8.332390 9.610020 10.006610 9.160409 37 H 8.325725 9.172181 10.535260 11.145505 10.466511 38 H 10.066377 10.689640 12.075837 12.870032 12.364835 39 H 8.212243 8.300849 9.605825 10.714750 10.652791 40 H 5.947418 6.223834 7.576537 8.563049 8.369560 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735681 3.975054 4.899989 4.950430 4.019809 45 H 3.456555 4.470874 5.687099 6.109393 5.412453 46 H 3.350325 3.701519 4.811673 5.527905 5.299257 47 H 4.010479 4.736431 5.665491 5.999395 5.443898 48 H 2.669615 3.181063 3.946560 4.291774 3.922653 31 32 33 34 35 31 C 0.000000 32 H 6.409418 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436317 4.886841 4.869220 0.000000 35 H 2.792339 7.124761 4.744679 3.536190 0.000000 36 H 7.799152 8.818167 8.532616 5.316174 5.198978 37 H 9.084527 8.445280 9.245043 5.701583 6.801172 38 H 11.008123 9.197420 10.888891 7.080191 8.937889 39 H 9.483494 7.405268 9.496128 5.052339 8.091732 40 H 7.155463 6.468723 7.561439 2.809088 5.629084 41 H 3.371488 5.128962 4.060064 3.180580 4.515075 42 H 3.388359 7.822368 4.617676 6.935596 6.025899 43 H 2.133850 7.911403 3.967273 6.558013 4.529552 44 H 2.788520 5.163078 2.713096 3.618787 2.592111 45 H 4.095018 4.590949 3.806562 2.511063 3.091574 46 H 4.293507 7.293232 6.157288 2.655537 3.062373 47 H 4.447095 8.529562 6.765444 3.931335 2.517695 48 H 3.119437 7.773449 5.643878 3.749566 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309650 0.000000 38 H 4.711934 2.466506 0.000000 39 H 6.289452 4.958237 4.298490 0.000000 40 H 4.747403 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877233 10.190188 7.484670 5.566162 42 H 11.068921 12.228639 13.944424 11.701679 9.589291 43 H 9.644339 11.083481 13.086470 11.598458 9.273421 44 H 5.964877 7.004274 8.971422 8.267039 6.075228 45 H 4.825003 5.460617 7.270262 6.604274 4.538335 46 H 5.807136 6.867414 8.445320 6.357581 4.010972 47 H 5.388798 6.974131 8.871867 7.525327 5.128709 48 H 6.710650 8.108237 9.922743 8.076000 5.683252 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947200 4.492612 0.000000 45 H 4.550992 7.164388 6.059831 1.779224 0.000000 46 H 3.530337 6.492393 6.135798 4.755701 4.369868 47 H 4.901907 6.921622 6.028557 4.926378 4.844847 48 H 3.519743 5.195806 4.634678 4.446656 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925527840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000078 0.000024 -0.000020 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2241 203. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 -0.000004292 -0.000002154 2 9 -0.000001271 -0.000001756 -0.000000688 3 9 0.000001957 0.000004323 0.000001535 4 8 0.000000678 0.000001414 0.000000247 5 7 -0.000002448 0.000000856 0.000001338 6 7 -0.000003283 0.000002112 0.000002146 7 7 -0.000004353 0.000003658 0.000003133 8 7 0.000000942 -0.000001192 -0.000000886 9 7 0.000001318 0.000001525 0.000000504 10 6 -0.000003540 0.000002781 0.000002287 11 6 -0.000003454 0.000001762 0.000001827 12 6 -0.000001969 -0.000000165 0.000000532 13 6 -0.000000037 -0.000000272 0.000000155 14 6 0.000000768 -0.000001379 -0.000000994 15 6 0.000002687 -0.000001188 -0.000001465 16 6 0.000000521 -0.000002173 -0.000001342 17 6 -0.000000094 -0.000003871 -0.000001993 18 6 0.000000397 -0.000002255 -0.000001219 19 6 0.000000835 0.000000918 -0.000000152 20 6 0.000000489 -0.000001414 -0.000000858 21 6 -0.000000267 -0.000002181 -0.000000827 22 6 -0.000000075 -0.000001447 -0.000000639 23 6 0.000001070 0.000000051 -0.000000096 24 6 0.000001695 0.000000873 -0.000000130 25 6 0.000001713 0.000000014 -0.000000539 26 6 0.000000368 0.000000732 0.000000229 27 6 0.000000939 0.000002237 0.000000904 28 6 0.000001359 0.000002778 0.000000947 29 6 0.000000447 0.000001876 0.000000734 30 6 -0.000000279 0.000000322 0.000000274 31 6 -0.000000264 -0.000000236 -0.000000139 32 1 -0.000004027 0.000004158 0.000003335 33 1 -0.000003421 0.000001271 0.000001770 34 1 0.000000703 0.000000821 0.000000136 35 1 0.000000382 -0.000002565 -0.000001245 36 1 -0.000000233 -0.000004859 -0.000002287 37 1 -0.000000855 -0.000003439 -0.000001446 38 1 -0.000000606 -0.000002073 -0.000000828 39 1 0.000002336 0.000002142 0.000000296 40 1 0.000002031 0.000000766 -0.000000258 41 1 0.000001525 0.000002965 0.000001052 42 1 0.000000753 0.000002363 0.000000914 43 1 -0.000000698 -0.000000516 -0.000000012 44 1 -0.000002569 -0.000001358 0.000000284 45 1 -0.000002259 -0.000000853 0.000000300 46 1 0.000003515 -0.000000242 -0.000001134 47 1 0.000003572 -0.000002201 -0.000002213 48 1 0.000003074 -0.000000793 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004859 RMS 0.000001842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000582 RMS 0.000000097 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= 5.46D-11 DEPred=-6.24D-11 R=-8.75D-01 Trust test=-8.75D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.14176007D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61143 0.38857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R40 2.62108 0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 -0.00000 0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.87360 0.00000 -0.00000 0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 -0.00000 0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 0.00000 -0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 -0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 -0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 -0.00000 0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 -0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 0.00000 1.92140 A25 1.90497 0.00000 -0.00000 0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 -0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 -0.00000 0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 -0.00000 0.00000 -0.00000 1.89467 A39 1.98747 0.00000 -0.00000 0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 -0.00000 0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 -0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 -0.00000 0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 -0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 -0.00000 0.00000 2.08462 A47 2.20444 0.00000 -0.00000 0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 -0.00000 0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 -0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.446959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963173 7.935154 6.652502 2 9 0 -2.032117 10.792588 2.892841 3 9 0 2.331522 9.568300 -0.072469 4 8 0 1.107680 8.410878 4.417647 5 7 0 1.139608 11.153853 5.063908 6 7 0 2.169609 10.877898 5.888360 7 7 0 2.736000 12.511841 4.433114 8 7 0 -0.479092 7.355692 6.488461 9 7 0 3.707062 4.240198 12.055743 10 6 0 3.099849 11.716706 5.474162 11 6 0 1.497564 12.123464 4.200610 12 6 0 -0.086611 10.387381 5.130828 13 6 0 -0.046797 9.169958 4.171860 14 6 0 -1.327764 8.298848 4.358225 15 6 0 -1.293968 7.069440 3.440511 16 6 0 -1.458099 7.853048 5.791282 17 6 0 -2.195138 7.250783 8.028172 18 6 0 -0.874523 7.014098 7.766937 19 6 0 2.935998 4.712670 11.333161 20 6 0 0.108773 6.431314 8.698232 21 6 0 -0.140791 6.387415 10.075635 22 6 0 0.780805 5.822360 10.942782 23 6 0 1.975723 5.298463 10.436281 24 6 0 2.241164 5.346149 9.063897 25 6 0 1.310411 5.910267 8.204083 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164448 9.370391 1.952907 28 6 0 1.249236 9.868022 0.661421 29 6 0 0.262427 10.663486 0.101317 30 6 0 -0.854615 10.967667 0.872863 31 6 0 -0.938849 10.468375 2.161515 32 1 0 4.072629 11.761340 5.942220 33 1 0 0.829896 12.506548 3.440805 34 1 0 1.008735 8.009111 5.298368 35 1 0 -2.196732 8.914576 4.111031 36 1 0 -2.751939 7.043124 8.929620 37 1 0 -1.053445 6.814224 10.477920 38 1 0 0.587595 5.791349 12.009053 39 1 0 3.170283 4.940226 8.680040 40 1 0 1.505449 5.945628 7.138542 41 1 0 1.961423 8.760568 2.358340 42 1 0 0.373060 11.032147 -0.911274 43 1 0 -1.659540 11.585412 0.492339 44 1 0 -0.930262 11.037348 4.891363 45 1 0 -0.179706 10.045045 6.163227 46 1 0 -0.401049 6.477163 3.649871 47 1 0 -2.177328 6.448403 3.604667 48 1 0 -1.274212 7.375602 2.392150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813195 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668270 4.225624 4.795681 0.000000 5 N 5.451282 3.860555 5.506088 2.818259 0.000000 6 N 5.965661 5.160902 6.105141 3.062169 1.347877 7 N 7.638869 5.297472 5.397065 4.412433 2.188721 8 N 2.556041 5.210818 7.472683 2.814167 4.367559 9 N 9.345574 12.642419 13.318195 9.082504 10.162490 10 C 7.242159 5.818444 5.997591 4.001683 2.080302 11 C 6.591805 3.992510 5.048123 3.739306 1.346685 12 C 4.074742 2.992954 5.795909 2.416925 1.447609 13 C 4.022882 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438744 3.838876 15 C 3.721907 3.834923 5.632896 2.919274 5.023957 16 C 1.735999 4.167895 7.189359 2.963320 4.262918 17 C 1.717763 6.240400 9.564619 5.028948 5.928014 18 C 2.540231 6.274857 8.846410 4.134957 5.338601 19 C 8.191043 11.527644 12.410920 8.052566 9.166209 20 C 3.985398 7.570118 9.576351 4.820778 6.047587 21 C 4.698849 8.635693 10.918534 6.137257 7.033901 22 C 6.073530 9.870017 11.737655 7.027422 7.944477 23 C 6.757352 10.156361 11.348653 6.831148 7.990436 24 C 6.293083 9.273972 10.065183 5.680228 7.137420 25 C 4.977057 7.951028 9.106327 4.542164 6.114333 26 C 5.237172 2.370959 3.619282 2.352255 2.969694 27 C 6.417426 3.622727 2.345928 2.645530 3.586039 28 C 7.574524 4.074474 1.341556 4.031443 4.587731 29 C 7.795275 3.615827 2.347506 4.941598 5.063321 30 C 6.859037 2.344670 3.606016 4.790957 4.645046 31 C 5.539320 1.354691 4.061545 3.675827 3.635073 32 H 8.040318 6.892395 6.634558 4.726610 3.121391 33 H 6.752778 3.380687 4.819883 4.219703 2.135455 34 H 4.197047 4.772953 5.746888 0.973076 3.156185 35 H 2.829448 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142781 10.642166 6.093054 6.854630 37 H 4.420109 8.620823 11.417252 6.629229 7.276907 38 H 6.774695 10.722901 12.777708 8.047476 8.791826 39 H 7.120378 9.736877 9.936247 5.870924 7.470556 40 H 4.915591 7.350739 8.112017 3.693095 5.618145 41 H 6.585802 4.512556 2.588095 2.256525 3.704497 42 H 8.827940 4.507057 2.584959 5.983988 6.025381 43 H 7.278149 2.555346 4.507364 5.757014 5.377799 44 H 4.105843 2.295230 6.118575 3.357970 2.080315 45 H 3.526857 3.832188 6.739248 2.715680 2.044150 46 H 4.207851 4.675080 5.556788 2.570019 5.122945 47 H 3.480989 4.404512 6.601880 3.911972 5.939083 48 H 4.616957 3.535663 4.887084 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447660 6.414604 0.000000 9 N 9.190182 11.290151 7.630519 0.000000 10 C 1.319282 1.359562 5.732022 9.979183 0.000000 11 C 2.202630 1.318566 5.645625 11.345963 2.086793 12 C 2.430019 3.601009 3.344899 10.006711 3.469656 13 C 3.282664 4.356649 2.974068 10.027442 4.252446 14 C 4.606998 5.853981 2.479454 10.053551 5.703581 15 C 5.700235 6.844387 3.167958 10.355536 6.711069 16 C 4.724342 6.414003 1.300721 8.886791 5.983587 17 C 6.065128 8.057251 2.307928 7.753768 7.382705 18 C 5.265429 7.373970 1.381142 6.861435 6.570158 19 C 8.260948 10.415264 6.489956 1.157538 9.132975 20 C 5.649296 7.878221 2.466404 5.387166 6.875794 21 C 6.560157 8.810367 3.730929 4.830874 7.750913 22 C 7.282474 9.536651 4.876415 3.507834 8.368219 23 C 7.200783 9.415352 5.083659 2.596174 8.190246 24 C 6.378825 8.546120 4.250991 3.510431 7.362577 25 C 5.547807 7.735198 2.869657 4.834082 6.661028 26 C 3.987747 4.264528 4.440455 11.389589 4.582988 27 C 4.332518 4.299989 5.227952 11.612539 4.652978 28 C 5.402576 4.840033 6.576725 12.943874 5.477672 29 C 6.096981 5.319722 7.230972 14.001158 6.166661 30 C 5.857406 5.287001 6.687475 13.824780 6.113167 31 C 4.870277 4.779166 5.350013 12.580558 5.370573 32 H 2.098774 2.151100 6.358166 9.699298 1.080449 33 H 3.230766 2.148938 6.126416 12.281196 3.148186 34 H 3.150502 4.899662 2.014177 8.194376 4.260273 35 H 5.106708 6.113583 3.321533 10.946372 6.145229 36 H 6.940921 8.957840 3.350043 7.703748 8.247786 37 H 6.925719 9.130301 4.066799 5.637159 8.143818 38 H 8.114101 10.352561 5.836260 3.484154 9.172027 39 H 6.637076 8.692200 4.894428 3.489060 7.496886 40 H 5.131409 7.207548 2.519780 5.651058 6.214307 41 H 4.121586 4.356227 4.998769 10.840693 4.443323 42 H 7.034657 6.027890 8.306537 15.012983 6.976948 43 H 6.654322 5.975680 7.432191 14.712746 6.891124 44 H 3.260158 3.978140 4.038424 10.910287 4.128315 45 H 2.507684 4.192817 2.725441 9.139200 3.744963 46 H 5.566470 6.846305 2.972456 9.619733 6.560271 47 H 6.612983 7.848082 3.467484 10.531994 7.687564 48 H 6.029052 6.828491 4.172814 11.314984 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333028 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823535 3.914539 2.549997 1.534531 0.000000 16 C 5.431632 2.956353 2.519633 1.506445 2.483365 17 C 7.213134 4.762220 4.813496 3.913986 4.678848 18 C 6.667166 4.353035 4.272873 3.670876 4.347063 19 C 10.385675 8.933501 8.946994 8.926929 9.259638 20 C 7.386333 5.330574 5.292676 4.938318 5.478916 21 C 8.372717 6.360329 6.527323 6.144206 6.769036 22 C 9.256054 7.441144 7.598468 7.344075 7.883143 23 C 9.257044 7.635322 7.636886 7.540431 7.922628 24 C 8.374754 6.804527 6.617273 6.602956 6.862169 25 C 7.393689 5.607238 5.359703 5.239839 5.551404 26 C 3.205041 2.505160 1.524030 2.531367 3.009601 27 C 3.569669 3.563509 2.535950 3.625587 3.681189 28 C 4.204110 4.693594 3.806596 4.771749 4.692897 29 C 4.523417 5.049162 4.346903 5.122644 5.146819 30 C 4.235861 4.365413 3.842878 4.415226 4.688499 31 C 3.582365 3.090258 2.554043 3.111854 3.648931 32 H 3.129744 4.454817 5.178716 6.607733 7.554656 33 H 1.081590 2.861299 3.526452 4.816834 5.837203 34 H 4.286248 2.623742 1.931510 2.535161 3.104360 35 H 4.894161 2.767987 2.165905 1.093312 2.160811 36 H 8.138283 5.720039 5.871753 4.950027 5.679496 37 H 8.608153 6.503353 6.806556 6.303175 7.046141 38 H 10.094330 8.299882 8.557981 8.275948 8.865309 39 H 8.629147 7.271572 6.968781 7.084550 7.205258 40 H 6.840845 5.127840 4.648330 4.614640 4.772328 41 H 3.862408 3.811517 2.736678 3.877045 3.824733 42 H 5.346666 6.093769 5.429759 6.175058 6.117194 43 H 4.899804 5.042317 4.687669 5.084944 5.405494 44 H 2.747932 1.091580 2.187542 2.818089 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982371 4.193080 2.765703 2.163124 1.091755 47 H 6.787215 4.713366 3.502532 2.171119 1.092226 48 H 5.787527 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237166 5.763763 10.335498 6.785589 27 C 4.890112 7.258678 6.596398 10.621766 7.433171 28 C 6.140460 8.542989 7.946294 11.971167 8.814871 29 C 6.575292 8.973360 8.565770 12.989014 9.583414 30 C 5.852853 8.173780 7.947287 12.763682 9.096319 31 C 4.503861 6.807997 6.584598 11.500507 7.753970 32 H 6.773955 7.998826 7.095083 8.946391 7.191449 33 H 5.693393 7.603804 7.196351 11.290238 8.066537 34 H 2.520434 4.276879 3.260452 7.141400 3.854667 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817414 2.737756 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878039 4.636286 2.673148 3.405366 40 H 3.773059 4.023583 2.683426 4.600161 2.149240 41 H 4.929687 7.190511 6.351824 9.893568 7.003712 42 H 7.640946 10.040321 9.644300 14.015371 10.657398 43 H 6.484590 8.710032 8.627453 13.633671 9.850296 44 H 3.350855 5.077161 4.945561 9.820707 6.065262 45 H 2.564660 3.917638 3.498757 8.054195 4.423633 46 H 2.756094 4.794451 4.178841 8.560506 5.074246 47 H 2.696591 4.495723 4.397932 9.428069 5.583096 48 H 3.437421 5.712130 5.401738 10.235172 6.524646 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093790 9.061955 7.971357 6.754724 27 C 8.751029 9.672308 9.444913 8.241360 7.146395 28 C 10.132829 11.058625 10.814644 9.593376 8.518175 29 C 10.859760 11.884551 11.769890 10.607417 9.452310 30 C 10.304333 11.425938 11.472125 10.405689 9.165775 31 C 8.940047 10.082327 10.183048 9.164746 7.896085 32 H 7.982299 8.432864 8.146310 7.365718 6.854263 33 H 9.077830 10.047906 10.109702 9.213151 8.150499 34 H 5.174321 6.057495 5.889043 4.773831 3.597129 35 H 6.796319 8.068479 8.396097 7.547151 6.170819 36 H 2.925987 4.245393 5.259720 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343129 9.149840 8.788601 7.530007 6.536111 42 H 11.939420 12.954797 12.814470 11.632903 10.497715 43 H 11.007513 12.181125 12.313523 11.296703 10.024913 44 H 7.008696 8.169671 8.492683 7.736778 6.502437 45 H 5.355998 6.449635 6.740542 6.029438 4.845816 46 H 6.431659 7.417014 7.286545 6.129614 4.898093 47 H 6.784146 7.936650 8.077199 7.109236 5.797288 48 H 7.829247 8.930227 8.921021 7.809530 6.527331 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554547 5.485322 6.280369 7.059679 7.113792 33 H 3.026881 3.487297 3.855210 3.856304 3.435122 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287998 8.332393 9.610023 10.006615 9.160415 37 H 8.325722 9.172179 10.535258 11.145502 10.466506 38 H 10.066372 10.689638 12.075835 12.870028 12.364828 39 H 8.212238 8.300846 9.605823 10.714747 10.652787 40 H 5.947416 6.223832 7.576537 8.563049 8.369559 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019816 45 H 3.456556 4.470872 5.687098 6.109394 5.412457 46 H 3.350325 3.701519 4.811673 5.527905 5.299257 47 H 4.010481 4.736433 5.665494 5.999398 5.443902 48 H 2.669618 3.181067 3.946564 4.291777 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409400 0.000000 33 H 2.986502 4.162658 0.000000 34 H 4.436317 4.886841 4.869236 0.000000 35 H 2.792342 7.124760 4.744675 3.536192 0.000000 36 H 7.799159 8.818210 8.532621 5.316182 5.198979 37 H 9.084522 8.445304 9.245026 5.701587 6.801166 38 H 11.008116 9.197430 10.888869 7.080193 8.937885 39 H 9.483489 7.405233 9.496115 5.052331 8.091734 40 H 7.155462 6.468702 7.561435 2.809079 5.629087 41 H 3.371487 5.128939 4.060105 3.180576 4.515075 42 H 3.388359 7.822334 4.617700 6.935595 6.025901 43 H 2.133850 7.911379 3.967271 6.558013 4.529555 44 H 2.788526 5.163079 2.713084 3.618782 2.592108 45 H 4.095022 4.590955 3.806556 2.511056 3.091579 46 H 4.293508 7.293229 6.157306 2.655541 3.062373 47 H 4.447099 8.529561 6.765454 3.931339 2.517696 48 H 3.119440 7.773442 5.643896 3.749571 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877233 10.190188 7.484667 5.566159 42 H 11.068925 12.228635 13.944420 11.701677 9.589291 43 H 9.644346 11.083474 13.086462 11.598454 9.273421 44 H 5.964885 7.004253 8.971394 8.267009 6.075205 45 H 4.825022 5.460604 7.270238 6.604237 4.538305 46 H 5.807128 6.867422 8.445335 6.357609 4.010996 47 H 5.388784 6.974134 8.871879 7.525354 5.128733 48 H 6.710643 8.108240 9.922752 8.076023 5.683271 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492619 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530335 6.492393 6.135798 4.755698 4.369867 47 H 4.901908 6.921626 6.028561 4.926376 4.844849 48 H 3.519745 5.195810 4.634681 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925778004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000030 -0.000008 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2589 2471. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000198 -0.000004196 -0.000002070 2 9 -0.000001227 -0.000001814 -0.000000500 3 9 0.000001942 0.000004341 0.000001564 4 8 0.000000740 0.000001294 0.000000398 5 7 -0.000002956 0.000000868 0.000001415 6 7 -0.000002926 0.000002109 0.000002173 7 7 -0.000003952 0.000003006 0.000002868 8 7 0.000000769 -0.000001514 -0.000000687 9 7 0.000001267 0.000001434 0.000000431 10 6 -0.000003797 0.000003333 0.000002596 11 6 -0.000003250 0.000001987 0.000001857 12 6 -0.000002074 -0.000000423 0.000000438 13 6 0.000000095 -0.000000001 0.000000106 14 6 0.000000871 -0.000001547 -0.000001133 15 6 0.000002871 -0.000001194 -0.000001501 16 6 0.000000730 -0.000002185 -0.000001188 17 6 0.000000178 -0.000003848 -0.000001898 18 6 0.000000477 -0.000002212 -0.000001405 19 6 0.000000866 0.000001057 -0.000000073 20 6 0.000000562 -0.000001431 -0.000000944 21 6 -0.000000161 -0.000002198 -0.000001100 22 6 0.000000057 -0.000001503 -0.000000707 23 6 0.000000981 0.000000038 -0.000000137 24 6 0.000001613 0.000000892 -0.000000036 25 6 0.000001404 0.000000162 -0.000000385 26 6 0.000000222 0.000000630 0.000000335 27 6 0.000001118 0.000002261 0.000000689 28 6 0.000001133 0.000002870 0.000000963 29 6 0.000000580 0.000001816 0.000000807 30 6 -0.000000140 0.000000273 0.000000079 31 6 -0.000000413 -0.000000233 -0.000000080 32 1 -0.000004131 0.000004174 0.000003321 33 1 -0.000003513 0.000001263 0.000001667 34 1 0.000000671 0.000000842 0.000000197 35 1 0.000000270 -0.000002426 -0.000001317 36 1 -0.000000267 -0.000004819 -0.000002318 37 1 -0.000000876 -0.000003430 -0.000001414 38 1 -0.000000591 -0.000002074 -0.000000861 39 1 0.000002311 0.000002118 0.000000310 40 1 0.000002035 0.000000743 -0.000000214 41 1 0.000001518 0.000003018 0.000001042 42 1 0.000000723 0.000002345 0.000000964 43 1 -0.000000724 -0.000000533 -0.000000023 44 1 -0.000002611 -0.000001250 0.000000193 45 1 -0.000002177 -0.000000863 0.000000257 46 1 0.000003428 -0.000000196 -0.000001148 47 1 0.000003465 -0.000002242 -0.000002183 48 1 0.000003086 -0.000000742 -0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004819 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000079 Search for a local minimum. Step number 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= -5.73D-11 DEPred=-2.45D-11 R= 2.34D+00 Trust test= 2.34D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.48565996D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39119 0.60881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 -0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 -0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R26 2.06312 0.00000 -0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 0.00000 -0.00000 2.64535 R35 2.61887 0.00000 -0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -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 0.000063 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.632207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963165 7.935179 6.652513 2 9 0 -2.032122 10.792579 2.892831 3 9 0 2.331530 9.568300 -0.072464 4 8 0 1.107682 8.410889 4.417653 5 7 0 1.139599 11.153864 5.063907 6 7 0 2.169593 10.877922 5.888371 7 7 0 2.735994 12.511848 4.433111 8 7 0 -0.479091 7.355691 6.488462 9 7 0 3.707056 4.240164 12.055731 10 6 0 3.099835 11.716726 5.474173 11 6 0 1.497561 12.123465 4.200600 12 6 0 -0.086619 10.387390 5.130824 13 6 0 -0.046797 9.169963 4.171861 14 6 0 -1.327761 8.298849 4.358227 15 6 0 -1.293959 7.069437 3.440518 16 6 0 -1.458095 7.853054 5.791285 17 6 0 -2.195130 7.250805 8.028182 18 6 0 -0.874519 7.014106 7.766941 19 6 0 2.935994 4.712644 11.333152 20 6 0 0.108775 6.431314 8.698233 21 6 0 -0.140784 6.387418 10.075637 22 6 0 0.780810 5.822355 10.942780 23 6 0 1.975721 5.298446 10.436275 24 6 0 2.241157 5.346129 9.063891 25 6 0 1.310406 5.910255 8.204080 26 6 0 0.049444 9.668487 2.734892 27 6 0 1.164452 9.370393 1.952910 28 6 0 1.249240 9.868019 0.661422 29 6 0 0.262429 10.663476 0.101313 30 6 0 -0.854616 10.967655 0.872855 31 6 0 -0.938851 10.468368 2.161509 32 1 0 4.072610 11.761367 5.942239 33 1 0 0.829900 12.506539 3.440785 34 1 0 1.008735 8.009120 5.298373 35 1 0 -2.196732 8.914572 4.111029 36 1 0 -2.751929 7.043156 8.929633 37 1 0 -1.053432 6.814236 10.477925 38 1 0 0.587604 5.791346 12.009053 39 1 0 3.170271 4.940197 8.680030 40 1 0 1.505441 5.945614 7.138537 41 1 0 1.961429 8.760575 2.358347 42 1 0 0.373063 11.032134 -0.911279 43 1 0 -1.659544 11.585395 0.492327 44 1 0 -0.930271 11.037354 4.891353 45 1 0 -0.179717 10.045058 6.163224 46 1 0 -0.401038 6.477164 3.649882 47 1 0 -2.177316 6.448397 3.604675 48 1 0 -1.274202 7.375595 2.392156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813188 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668265 4.225625 4.795681 0.000000 5 N 5.451264 3.860559 5.506089 2.818257 0.000000 6 N 5.965639 5.160906 6.105153 3.062174 1.347877 7 N 7.638851 5.297479 5.397062 4.412425 2.188721 8 N 2.556041 5.210822 7.472682 2.814168 4.367567 9 N 9.345574 12.642430 13.318191 9.082506 10.162514 10 C 7.242138 5.818450 5.997600 4.001683 2.080302 11 C 6.591790 3.992516 5.048114 3.739296 1.346685 12 C 4.074726 2.992954 5.795909 2.416925 1.447609 13 C 4.022875 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721917 3.834922 5.632897 2.919275 5.023956 16 C 1.735999 4.167895 7.189359 2.963319 4.262915 17 C 1.717763 6.240397 9.564617 5.028944 5.928003 18 C 2.540231 6.274859 8.846408 4.134955 5.338602 19 C 8.191043 11.527654 12.410916 8.052568 9.166231 20 C 3.985398 7.570123 9.576349 4.820778 6.047595 21 C 4.698849 8.635700 10.918530 6.137254 7.033906 22 C 6.073530 9.870025 11.737651 7.027420 7.944487 23 C 6.757352 10.156370 11.348650 6.831149 7.990454 24 C 6.293083 9.273980 10.065181 5.680233 7.137443 25 C 4.977056 7.951034 9.106325 4.542168 6.114352 26 C 5.237167 2.370959 3.619282 2.352255 2.969696 27 C 6.417424 3.622727 2.345928 2.645530 3.586040 28 C 7.574523 4.074474 1.341556 4.031443 4.587733 29 C 7.795273 3.615827 2.347506 4.941598 5.063323 30 C 6.859033 2.344670 3.606016 4.790957 4.645050 31 C 5.539315 1.354691 4.061545 3.675827 3.635076 32 H 8.040295 6.892402 6.634573 4.726612 3.121391 33 H 6.752768 3.380693 4.819860 4.219690 2.135455 34 H 4.197041 4.772954 5.746888 0.973076 3.156188 35 H 2.829447 2.244551 6.199526 3.356615 4.129589 36 H 2.454710 7.142777 10.642164 6.093049 6.854615 37 H 4.420110 8.620829 11.417248 6.629224 7.276906 38 H 6.774695 10.722910 12.777703 8.047474 8.791834 39 H 7.120378 9.736885 9.936246 5.870931 7.470585 40 H 4.915590 7.350745 8.112017 3.693103 5.618168 41 H 6.585800 4.512556 2.588095 2.256525 3.704496 42 H 8.827938 4.507057 2.584959 5.983988 6.025384 43 H 7.278145 2.555346 4.507364 5.757014 5.377803 44 H 4.105829 2.295230 6.118574 3.357970 2.080315 45 H 3.526836 3.832188 6.739248 2.715681 2.044149 46 H 4.207861 4.675079 5.556789 2.570020 5.122944 47 H 3.481005 4.404511 6.601881 3.911972 5.939083 48 H 4.616966 3.535661 4.887086 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447667 6.414608 0.000000 9 N 9.190209 11.290174 7.630518 0.000000 10 C 1.319282 1.359561 5.732026 9.979209 0.000000 11 C 2.202630 1.318566 5.645630 11.345985 2.086793 12 C 2.430018 3.601009 3.344909 10.006732 3.469656 13 C 3.282668 4.356647 2.974071 10.027449 4.252448 14 C 4.606999 5.853979 2.479453 10.053550 5.703581 15 C 5.700239 6.844384 3.167951 10.355521 6.711071 16 C 4.724338 6.413999 1.300721 8.886790 5.983582 17 C 6.065110 8.057238 2.307928 7.753768 7.382687 18 C 5.265426 7.373967 1.381142 6.861435 6.570154 19 C 8.260972 10.415284 6.489955 1.157538 9.132998 20 C 5.649302 7.878226 2.466404 5.387166 6.875798 21 C 6.560157 8.810368 3.730929 4.830874 7.750911 22 C 7.282480 9.536658 4.876415 3.507834 8.368223 23 C 7.200803 9.415368 5.083659 2.596174 8.190263 24 C 6.378854 8.546140 4.250991 3.510431 7.362602 25 C 5.547830 7.735214 2.869656 4.834082 6.661048 26 C 3.987755 4.264528 4.440457 11.389593 4.582994 27 C 4.332528 4.299986 5.227952 11.612539 4.652986 28 C 5.402587 4.840032 6.576725 12.943874 5.477681 29 C 6.096991 5.319725 7.230973 14.001160 6.166671 30 C 5.857414 5.287007 6.687477 13.824786 6.113176 31 C 4.870284 4.779171 5.350015 12.580565 5.370580 32 H 2.098774 2.151100 6.358170 9.699325 1.080449 33 H 3.230766 2.148938 6.126421 12.281216 3.148186 34 H 3.150510 4.899659 2.014176 8.194379 4.260277 35 H 5.106709 6.113584 3.321534 10.946373 6.145230 36 H 6.940898 8.957823 3.350043 7.703748 8.247763 37 H 6.925708 9.130296 4.066799 5.637160 8.143806 38 H 8.114103 10.352565 5.836260 3.484154 9.172028 39 H 6.637114 8.692227 4.894427 3.489060 7.496921 40 H 5.131440 7.207567 2.519778 5.651058 6.214334 41 H 4.121597 4.356219 4.998768 10.840691 4.443329 42 H 7.034668 6.027894 8.306538 15.012985 6.976959 43 H 6.654329 5.975688 7.432194 14.712754 6.891134 44 H 3.260156 3.978142 4.038436 10.910311 4.128315 45 H 2.507681 4.192817 2.725454 9.139225 3.744961 46 H 5.566474 6.846300 2.972446 9.619714 6.560271 47 H 6.612985 7.848080 3.467475 10.531974 7.687564 48 H 6.029058 6.828489 4.172807 11.314970 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333023 1.550266 0.000000 14 C 4.757624 2.549381 1.560270 0.000000 15 C 5.823530 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956352 2.519632 1.506445 2.483365 17 C 7.213125 4.762212 4.813492 3.913986 4.678852 18 C 6.667167 4.353039 4.272873 3.670875 4.347060 19 C 10.385695 8.933521 8.947000 8.926928 9.259624 20 C 7.386340 5.330584 5.292679 4.938317 5.478908 21 C 8.372722 6.360337 6.527324 6.144205 6.769030 22 C 9.256064 7.441157 7.598471 7.344075 7.883135 23 C 9.257060 7.635339 7.636891 7.540430 7.922615 24 C 8.374773 6.804548 6.617280 6.602954 6.862154 25 C 7.393704 5.607256 5.359709 5.239837 5.551390 26 C 3.205037 2.505160 1.524030 2.531367 3.009601 27 C 3.569661 3.563509 2.535950 3.625587 3.681190 28 C 4.204103 4.693594 3.806596 4.771750 4.692898 29 C 4.523414 5.049162 4.346903 5.122644 5.146819 30 C 4.235862 4.365413 3.842878 4.415226 4.688499 31 C 3.582366 3.090258 2.554043 3.111854 3.648931 32 H 3.129744 4.454817 5.178719 6.607733 7.554659 33 H 1.081590 2.861299 3.526444 4.816831 5.837195 34 H 4.286245 2.623746 1.931511 2.535159 3.104355 35 H 4.894162 2.767987 2.165905 1.093312 2.160812 36 H 8.138271 5.720028 5.871749 4.950027 5.679502 37 H 8.608153 6.503356 6.806556 6.303176 7.046139 38 H 10.094339 8.299893 8.557984 8.275948 8.865302 39 H 8.629171 7.271596 6.968790 7.084547 7.205240 40 H 6.840862 5.127860 4.648337 4.614637 4.772312 41 H 3.862396 3.811517 2.736678 3.877046 3.824734 42 H 5.346664 6.093769 5.429759 6.175059 6.117194 43 H 4.899808 5.042317 4.687669 5.084944 5.405494 44 H 2.747935 1.091580 2.187542 2.818090 4.240466 45 H 3.314353 1.091654 2.179216 2.761388 4.184373 46 H 5.982364 4.193079 2.765703 2.163124 1.091755 47 H 6.787212 4.713365 3.502532 2.171118 1.092226 48 H 5.787522 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763763 10.335502 6.785591 27 C 4.890112 7.258675 6.596397 10.621766 7.433170 28 C 6.140459 8.542988 7.946293 11.971167 8.814870 29 C 6.575292 8.973359 8.565770 12.989016 9.583415 30 C 5.852853 8.173779 7.947288 12.763687 9.096322 31 C 4.503861 6.807995 6.584599 11.500514 7.753973 32 H 6.773950 7.998806 7.095077 8.946415 7.191451 33 H 5.693391 7.603799 7.196353 11.290256 8.066545 34 H 2.520430 4.276874 3.260449 7.141403 3.854666 35 H 2.120299 4.255844 4.327322 9.806127 5.703015 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817415 2.737756 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671212 3.405930 39 H 6.184768 5.878039 4.636286 2.673148 3.405366 40 H 3.773057 4.023583 2.683425 4.600161 2.149240 41 H 4.929686 7.190509 6.351822 9.893566 7.003709 42 H 7.640946 10.040320 9.644300 14.015372 10.657398 43 H 6.484590 8.710030 8.627454 13.633677 9.850300 44 H 3.350857 5.077156 4.945568 9.820729 6.065275 45 H 2.564658 3.917627 3.498761 8.054219 4.423646 46 H 2.756094 4.794455 4.178836 8.560488 5.074235 47 H 2.696591 4.495730 4.397928 9.428050 5.583086 48 H 3.437421 5.712134 5.401735 10.235158 6.524638 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093792 9.061959 7.971361 6.754727 27 C 8.751027 9.672307 9.444913 8.241361 7.146396 28 C 10.132827 11.058623 10.814643 9.593376 8.518175 29 C 10.859760 11.884552 11.769892 10.607419 9.452311 30 C 10.304336 11.425942 11.472129 10.405693 9.165778 31 C 8.940050 10.082331 10.183054 9.164751 7.896089 32 H 7.982293 8.432866 8.146327 7.365746 6.854284 33 H 9.077838 10.047918 10.109718 9.213167 8.150511 34 H 5.174318 6.057493 5.889045 4.773836 3.597134 35 H 6.796321 8.068481 8.396098 7.547151 6.170819 36 H 2.925987 4.245393 5.259720 5.275304 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343125 9.149836 8.788598 7.530007 6.536111 42 H 11.939420 12.954798 12.814471 11.632904 10.497715 43 H 11.007517 12.181130 12.313528 11.296708 10.024916 44 H 7.008709 8.169687 8.492703 7.736799 6.502456 45 H 5.356008 6.449651 6.740564 6.029464 4.845839 46 H 6.431650 7.417001 7.286528 6.129594 4.898075 47 H 6.784139 7.936639 8.077182 7.109215 5.797269 48 H 7.829241 8.930219 8.921009 7.809515 6.527318 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554556 5.485334 6.280383 7.059693 7.113803 33 H 3.026869 3.487277 3.855190 3.856290 3.435116 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062290 36 H 7.287994 8.332390 9.610021 10.006613 9.160413 37 H 8.325721 9.172177 10.535256 11.145502 10.466508 38 H 10.066374 10.689636 12.075833 12.870029 12.364832 39 H 8.212243 8.300848 9.605824 10.714749 10.652791 40 H 5.947420 6.223835 7.576538 8.563050 8.369561 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899993 4.950434 4.019815 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350325 3.701519 4.811673 5.527905 5.299257 47 H 4.010481 4.736433 5.665495 5.999399 5.443902 48 H 2.669618 3.181067 3.946565 4.291778 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409409 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886846 4.869229 0.000000 35 H 2.792342 7.124761 4.744676 3.536191 0.000000 36 H 7.799156 8.818184 8.532614 5.316175 5.198979 37 H 9.084525 8.445287 9.245031 5.701582 6.801170 38 H 11.008121 9.197426 10.888881 7.080190 8.937888 39 H 9.483495 7.405274 9.496134 5.052339 8.091733 40 H 7.155465 6.468731 7.561446 2.809089 5.629085 41 H 3.371488 5.128950 4.060083 3.180576 4.515076 42 H 3.388359 7.822349 4.617687 6.935595 6.025902 43 H 2.133850 7.911390 3.967271 6.558013 4.529555 44 H 2.788525 5.163078 2.713090 3.618786 2.592109 45 H 4.095022 4.590952 3.806559 2.511062 3.091577 46 H 4.293507 7.293232 6.157295 2.655535 3.062373 47 H 4.447099 8.529563 6.765448 3.931334 2.517696 48 H 3.119440 7.773448 5.643887 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877228 10.190183 7.484668 5.566161 42 H 11.068923 12.228635 13.944420 11.701679 9.589292 43 H 9.644344 11.083479 13.086468 11.598459 9.273423 44 H 5.964876 7.004261 8.971409 8.267033 6.075224 45 H 4.825008 5.460607 7.270251 6.604266 4.538330 46 H 5.807134 6.867416 8.445324 6.357586 4.010975 47 H 5.388794 6.974132 8.871869 7.525329 5.128711 48 H 6.710648 8.108238 9.922745 8.076005 5.683256 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947205 4.492618 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530336 6.492393 6.135798 4.755698 4.369867 47 H 4.901909 6.921627 6.028561 4.926376 4.844847 48 H 3.519747 5.195810 4.634680 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924578650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000018 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3145 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2208 1205. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 -0.000004316 -0.000002118 2 9 -0.000001132 -0.000001827 -0.000000547 3 9 0.000001965 0.000004323 0.000001527 4 8 0.000000733 0.000001289 0.000000397 5 7 -0.000002671 0.000001080 0.000001364 6 7 -0.000003099 0.000001935 0.000001918 7 7 -0.000004089 0.000003256 0.000002766 8 7 0.000000819 -0.000001276 -0.000000956 9 7 0.000001228 0.000001513 0.000000405 10 6 -0.000003721 0.000003163 0.000002720 11 6 -0.000003478 0.000001842 0.000002025 12 6 -0.000002026 -0.000000287 0.000000466 13 6 0.000000000 -0.000000069 0.000000025 14 6 0.000000812 -0.000001520 -0.000001028 15 6 0.000002850 -0.000001175 -0.000001478 16 6 0.000000617 -0.000002140 -0.000001287 17 6 -0.000000043 -0.000003847 -0.000001934 18 6 0.000000403 -0.000002257 -0.000001217 19 6 0.000000995 0.000000934 0.000000038 20 6 0.000000552 -0.000001444 -0.000000872 21 6 -0.000000191 -0.000002216 -0.000000962 22 6 0.000000009 -0.000001483 -0.000000702 23 6 0.000000922 0.000000093 -0.000000217 24 6 0.000001669 0.000000890 -0.000000045 25 6 0.000001551 0.000000097 -0.000000422 26 6 0.000000185 0.000000715 0.000000246 27 6 0.000001008 0.000002253 0.000000798 28 6 0.000001243 0.000002801 0.000000985 29 6 0.000000511 0.000001875 0.000000774 30 6 -0.000000215 0.000000285 0.000000219 31 6 -0.000000359 -0.000000285 -0.000000039 32 1 -0.000004026 0.000004165 0.000003323 33 1 -0.000003457 0.000001288 0.000001767 34 1 0.000000706 0.000000827 0.000000209 35 1 0.000000340 -0.000002480 -0.000001290 36 1 -0.000000261 -0.000004854 -0.000002292 37 1 -0.000000882 -0.000003440 -0.000001428 38 1 -0.000000590 -0.000002077 -0.000000855 39 1 0.000002312 0.000002137 0.000000312 40 1 0.000002034 0.000000756 -0.000000276 41 1 0.000001511 0.000002999 0.000001020 42 1 0.000000742 0.000002364 0.000000919 43 1 -0.000000698 -0.000000518 -0.000000028 44 1 -0.000002579 -0.000001297 0.000000219 45 1 -0.000002190 -0.000000868 0.000000240 46 1 0.000003422 -0.000000210 -0.000001161 47 1 0.000003489 -0.000002240 -0.000002197 48 1 0.000003084 -0.000000755 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004854 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000026 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 3.77D-11 DEPred=-2.63D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.04324859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 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0.02456 D103 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000013 0.000004 NO Predicted change in Energy=-3.618337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963173 7.935155 6.652503 2 9 0 -2.032118 10.792587 2.892840 3 9 0 2.331524 9.568303 -0.072468 4 8 0 1.107680 8.410878 4.417646 5 7 0 1.139607 11.153853 5.063908 6 7 0 2.169608 10.877899 5.888359 7 7 0 2.735996 12.511844 4.433114 8 7 0 -0.479092 7.355692 6.488461 9 7 0 3.707060 4.240193 12.055742 10 6 0 3.099848 11.716709 5.474161 11 6 0 1.497561 12.123465 4.200610 12 6 0 -0.086612 10.387381 5.130828 13 6 0 -0.046797 9.169958 4.171860 14 6 0 -1.327764 8.298847 4.358225 15 6 0 -1.293967 7.069439 3.440512 16 6 0 -1.458098 7.853048 5.791281 17 6 0 -2.195137 7.250785 8.028173 18 6 0 -0.874522 7.014099 7.766937 19 6 0 2.935996 4.712667 11.333160 20 6 0 0.108773 6.431315 8.698233 21 6 0 -0.140789 6.387419 10.075636 22 6 0 0.780807 5.822363 10.942782 23 6 0 1.975722 5.298462 10.436281 24 6 0 2.241162 5.346144 9.063897 25 6 0 1.310409 5.910263 8.204082 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164449 9.370393 1.952908 28 6 0 1.249237 9.868023 0.661422 29 6 0 0.262428 10.663486 0.101317 30 6 0 -0.854615 10.967667 0.872862 31 6 0 -0.938850 10.468375 2.161514 32 1 0 4.072627 11.761342 5.942219 33 1 0 0.829893 12.506549 3.440806 34 1 0 1.008735 8.009110 5.298367 35 1 0 -2.196732 8.914575 4.111030 36 1 0 -2.751937 7.043128 8.929621 37 1 0 -1.053441 6.814232 10.477921 38 1 0 0.587598 5.791355 12.009054 39 1 0 3.170279 4.940218 8.680039 40 1 0 1.505446 5.945622 7.138541 41 1 0 1.961424 8.760569 2.358341 42 1 0 0.373062 11.032148 -0.911274 43 1 0 -1.659540 11.585412 0.492338 44 1 0 -0.930264 11.037347 4.891363 45 1 0 -0.179707 10.045044 6.163227 46 1 0 -0.401048 6.477162 3.649872 47 1 0 -2.177326 6.448401 3.604667 48 1 0 -1.274211 7.375599 2.392150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813195 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668269 4.225625 4.795680 0.000000 5 N 5.451280 3.860556 5.506087 2.818259 0.000000 6 N 5.965660 5.160903 6.105138 3.062169 1.347877 7 N 7.638867 5.297472 5.397064 4.412434 2.188721 8 N 2.556041 5.210819 7.472683 2.814167 4.367559 9 N 9.345573 12.642421 13.318195 9.082505 10.162493 10 C 7.242157 5.818444 5.997588 4.001684 2.080302 11 C 6.591803 3.992510 5.048123 3.739307 1.346685 12 C 4.074740 2.992955 5.795909 2.416925 1.447609 13 C 4.022881 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976946 5.884976 2.438744 3.838876 15 C 3.721908 3.834924 5.632897 2.919274 5.023957 16 C 1.735999 4.167896 7.189360 2.963320 4.262917 17 C 1.717763 6.240399 9.564618 5.028948 5.928012 18 C 2.540231 6.274857 8.846409 4.134957 5.338600 19 C 8.191043 11.527645 12.410920 8.052567 9.166211 20 C 3.985398 7.570119 9.576351 4.820779 6.047587 21 C 4.698849 8.635693 10.918533 6.137256 7.033899 22 C 6.073530 9.870017 11.737654 7.027422 7.944475 23 C 6.757352 10.156362 11.348653 6.831149 7.990437 24 C 6.293083 9.273975 10.065185 5.680230 7.137424 25 C 4.977056 7.951030 9.106328 4.542166 6.114336 26 C 5.237171 2.370959 3.619282 2.352255 2.969693 27 C 6.417426 3.622727 2.345928 2.645529 3.586038 28 C 7.574525 4.074474 1.341556 4.031443 4.587729 29 C 7.795275 3.615827 2.347506 4.941598 5.063319 30 C 6.859037 2.344670 3.606016 4.790957 4.645046 31 C 5.539319 1.354691 4.061545 3.675827 3.635072 32 H 8.040316 6.892395 6.634555 4.726610 3.121391 33 H 6.752775 3.380686 4.819884 4.219704 2.135455 34 H 4.197047 4.772954 5.746888 0.973076 3.156186 35 H 2.829448 2.244552 6.199526 3.356615 4.129589 36 H 2.454710 7.142780 10.642165 6.093053 6.854627 37 H 4.420109 8.620822 11.417250 6.629227 7.276902 38 H 6.774695 10.722901 12.777706 8.047475 8.791824 39 H 7.120378 9.736880 9.936249 5.870927 7.470562 40 H 4.915591 7.350742 8.112020 3.693098 5.618151 41 H 6.585802 4.512556 2.588095 2.256524 3.704495 42 H 8.827941 4.507056 2.584959 5.983988 6.025379 43 H 7.278149 2.555346 4.507364 5.757014 5.377798 44 H 4.105840 2.295232 6.118576 3.357970 2.080315 45 H 3.526855 3.832190 6.739247 2.715680 2.044150 46 H 4.207852 4.675081 5.556790 2.570018 5.122944 47 H 3.480990 4.404513 6.601882 3.911971 5.939083 48 H 4.616958 3.535664 4.887086 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447660 6.414604 0.000000 9 N 9.190186 11.290156 7.630519 0.000000 10 C 1.319282 1.359562 5.732022 9.979188 0.000000 11 C 2.202630 1.318566 5.645625 11.345967 2.086793 12 C 2.430019 3.601009 3.344898 10.006712 3.469656 13 C 3.282664 4.356650 2.974067 10.027443 4.252446 14 C 4.606998 5.853981 2.479454 10.053551 5.703581 15 C 5.700235 6.844388 3.167957 10.355534 6.711070 16 C 4.724341 6.414002 1.300721 8.886790 5.983586 17 C 6.065126 8.057249 2.307928 7.753767 7.382703 18 C 5.265429 7.373969 1.381142 6.861435 6.570158 19 C 8.260951 10.415268 6.489955 1.157538 9.132980 20 C 5.649296 7.878222 2.466404 5.387165 6.875794 21 C 6.560155 8.810365 3.730929 4.830873 7.750911 22 C 7.282473 9.536650 4.876415 3.507834 8.368218 23 C 7.200785 9.415355 5.083659 2.596174 8.190249 24 C 6.378830 8.546126 4.250992 3.510431 7.362583 25 C 5.547811 7.735204 2.869658 4.834082 6.661034 26 C 3.987747 4.264528 4.440455 11.389590 4.582987 27 C 4.332516 4.299988 5.227952 11.612539 4.652977 28 C 5.402574 4.840032 6.576725 12.943875 5.477669 29 C 6.096979 5.319721 7.230972 14.001159 6.166659 30 C 5.857405 5.287000 6.687476 13.824781 6.113165 31 C 4.870276 4.779166 5.350013 12.580559 5.370572 32 H 2.098774 2.151100 6.358167 9.699304 1.080449 33 H 3.230766 2.148938 6.126415 12.281199 3.148186 34 H 3.150503 4.899664 2.014177 8.194377 4.260275 35 H 5.106709 6.113583 3.321533 10.946372 6.145229 36 H 6.940918 8.957837 3.350043 7.703747 8.247784 37 H 6.925714 9.130296 4.066798 5.637159 8.143813 38 H 8.114099 10.352558 5.836260 3.484154 9.172025 39 H 6.637084 8.692209 4.894429 3.489060 7.496895 40 H 5.131416 7.207556 2.519780 5.651058 6.214316 41 H 4.121584 4.356227 4.998769 10.840694 4.443322 42 H 7.034655 6.027889 8.306537 15.012984 6.976946 43 H 6.654321 5.975678 7.432192 14.712747 6.891123 44 H 3.260158 3.978140 4.038423 10.910288 4.128315 45 H 2.507684 4.192817 2.725441 9.139201 3.744963 46 H 5.566470 6.846306 2.972455 9.619731 6.560270 47 H 6.612983 7.848083 3.467483 10.531992 7.687564 48 H 6.029052 6.828492 4.172813 11.314983 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333028 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823535 3.914539 2.549997 1.534531 0.000000 16 C 5.431632 2.956352 2.519632 1.506445 2.483365 17 C 7.213131 4.762217 4.813495 3.913986 4.678849 18 C 6.667165 4.353034 4.272872 3.670876 4.347063 19 C 10.385678 8.933502 8.946995 8.926929 9.259636 20 C 7.386333 5.330573 5.292676 4.938318 5.478915 21 C 8.372714 6.360326 6.527321 6.144205 6.769036 22 C 9.256052 7.441143 7.598467 7.344075 7.883143 23 C 9.257046 7.635322 7.636886 7.540431 7.922626 24 C 8.374758 6.804530 6.617275 6.602957 6.862167 25 C 7.393693 5.607240 5.359705 5.239839 5.551402 26 C 3.205041 2.505160 1.524030 2.531367 3.009602 27 C 3.569669 3.563509 2.535950 3.625588 3.681191 28 C 4.204110 4.693594 3.806596 4.771750 4.692899 29 C 4.523416 5.049163 4.346903 5.122645 5.146821 30 C 4.235860 4.365414 3.842879 4.415226 4.688501 31 C 3.582365 3.090258 2.554043 3.111855 3.648933 32 H 3.129744 4.454817 5.178716 6.607733 7.554656 33 H 1.081590 2.861298 3.526452 4.816834 5.837204 34 H 4.286250 2.623743 1.931510 2.535161 3.104359 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138280 5.720036 5.871752 4.950027 5.679497 37 H 8.608147 6.503349 6.806554 6.303175 7.046141 38 H 10.094328 8.299880 8.557980 8.275948 8.865309 39 H 8.629155 7.271576 6.968784 7.084551 7.205256 40 H 6.840852 5.127844 4.648333 4.614641 4.772326 41 H 3.862408 3.811516 2.736678 3.877046 3.824734 42 H 5.346665 6.093769 5.429759 6.175059 6.117196 43 H 4.899803 5.042318 4.687669 5.084944 5.405496 44 H 2.747931 1.091580 2.187542 2.818089 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982372 4.193079 2.765703 2.163124 1.091755 47 H 6.787216 4.713366 3.502532 2.171119 1.092226 48 H 5.787528 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721930 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237166 5.763763 10.335499 6.785589 27 C 4.890112 7.258677 6.596397 10.621766 7.433171 28 C 6.140460 8.542989 7.946294 11.971168 8.814871 29 C 6.575292 8.973360 8.565770 12.989015 9.583415 30 C 5.852853 8.173780 7.947287 12.763683 9.096320 31 C 4.503861 6.807997 6.584598 11.500508 7.753970 32 H 6.773955 7.998825 7.095083 8.946397 7.191450 33 H 5.693391 7.603801 7.196349 11.290240 8.066537 34 H 2.520434 4.276879 3.260452 7.141401 3.854667 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878039 4.636286 2.673148 3.405366 40 H 3.773060 4.023582 2.683426 4.600161 2.149240 41 H 4.929687 7.190511 6.351824 9.893568 7.003711 42 H 7.640947 10.040321 9.644300 14.015372 10.657398 43 H 6.484591 8.710032 8.627453 13.633671 9.850297 44 H 3.350854 5.077157 4.945559 9.820707 6.065260 45 H 2.564659 3.917635 3.498755 8.054196 4.423632 46 H 2.756094 4.794452 4.178840 8.560504 5.074245 47 H 2.696591 4.495725 4.397932 9.428067 5.583095 48 H 3.437421 5.712131 5.401738 10.235171 6.524645 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093789 9.061956 7.971359 6.754726 27 C 8.751028 9.672307 9.444914 8.241362 7.146397 28 C 10.132828 11.058624 10.814645 9.593377 8.518177 29 C 10.859759 11.884551 11.769891 10.607419 9.452312 30 C 10.304332 11.425937 11.472126 10.405691 9.165776 31 C 8.940046 10.082326 10.183049 9.164748 7.896086 32 H 7.982297 8.432864 8.146314 7.365725 6.854269 33 H 9.077827 10.047905 10.109704 9.213155 8.150502 34 H 5.174320 6.057494 5.889044 4.773833 3.597131 35 H 6.796319 8.068479 8.396097 7.547151 6.170819 36 H 2.925987 4.245393 5.259719 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406822 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343128 9.149839 8.788601 7.530009 6.536112 42 H 11.939419 12.954796 12.814471 11.632904 10.497716 43 H 11.007512 12.181124 12.313523 11.296705 10.024914 44 H 7.008693 8.169668 8.492683 7.736780 6.502439 45 H 5.355995 6.449633 6.740542 6.029441 4.845818 46 H 6.431658 7.417013 7.286543 6.129611 4.898091 47 H 6.784146 7.936649 8.077197 7.109233 5.797285 48 H 7.829246 8.930227 8.921020 7.809528 6.527329 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554547 5.485320 6.280367 7.059676 7.113790 33 H 3.026881 3.487298 3.855210 3.856304 3.435122 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062290 36 H 7.287997 8.332392 9.610023 10.006614 9.160415 37 H 8.325719 9.172177 10.535256 11.145500 10.466504 38 H 10.066371 10.689637 12.075833 12.870027 12.364827 39 H 8.212241 8.300849 9.605826 10.714750 10.652789 40 H 5.947418 6.223835 7.576539 8.563052 8.369561 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350326 3.701520 4.811675 5.527906 5.299259 47 H 4.010482 4.736434 5.665496 5.999400 5.443904 48 H 2.669619 3.181068 3.946566 4.291780 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409399 0.000000 33 H 2.986502 4.162658 0.000000 34 H 4.436317 4.886842 4.869237 0.000000 35 H 2.792342 7.124760 4.744675 3.536192 0.000000 36 H 7.799158 8.818208 8.532617 5.316181 5.198979 37 H 9.084520 8.445299 9.245020 5.701586 6.801166 38 H 11.008115 9.197428 10.888866 7.080192 8.937885 39 H 9.483492 7.405244 9.496122 5.052334 8.091734 40 H 7.155464 6.468710 7.561440 2.809083 5.629088 41 H 3.371487 5.128938 4.060106 3.180576 4.515075 42 H 3.388359 7.822332 4.617700 6.935595 6.025902 43 H 2.133850 7.911377 3.967270 6.558013 4.529556 44 H 2.788527 5.163079 2.713083 3.618782 2.592108 45 H 4.095023 4.590955 3.806556 2.511056 3.091580 46 H 4.293509 7.293229 6.157307 2.655539 3.062373 47 H 4.447101 8.529561 6.765454 3.931338 2.517696 48 H 3.119442 7.773442 5.643897 3.749570 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877230 10.190187 7.484670 5.566162 42 H 11.068925 12.228633 13.944418 11.701680 9.589294 43 H 9.644346 11.083472 13.086461 11.598456 9.273423 44 H 5.964881 7.004248 8.971391 8.267012 6.075208 45 H 4.825019 5.460599 7.270236 6.604241 4.538309 46 H 5.807129 6.867422 8.445335 6.357606 4.010993 47 H 5.388786 6.974135 8.871879 7.525350 5.128729 48 H 6.710644 8.108240 9.922752 8.076021 5.683270 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467861 5.947208 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779223 0.000000 46 H 3.530336 6.492395 6.135800 4.755697 4.369866 47 H 4.901908 6.921628 6.028563 4.926376 4.844848 48 H 3.519747 5.195812 4.634683 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925692859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000019 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1360 733. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000017 -0.000004178 -0.000002070 2 9 -0.000001184 -0.000001838 -0.000000497 3 9 0.000001967 0.000004343 0.000001528 4 8 0.000000747 0.000001276 0.000000429 5 7 -0.000002956 0.000001096 0.000001439 6 7 -0.000002913 0.000002044 0.000001960 7 7 -0.000003949 0.000003024 0.000002787 8 7 0.000000699 -0.000001444 -0.000000813 9 7 0.000001181 0.000001493 0.000000346 10 6 -0.000003783 0.000003321 0.000002827 11 6 -0.000003412 0.000001784 0.000001913 12 6 -0.000001992 -0.000000451 0.000000413 13 6 0.000000014 0.000000095 -0.000000036 14 6 0.000000917 -0.000001573 -0.000001072 15 6 0.000002887 -0.000001156 -0.000001472 16 6 0.000000619 -0.000002254 -0.000001246 17 6 0.000000108 -0.000003889 -0.000001901 18 6 0.000000478 -0.000002228 -0.000001256 19 6 0.000001268 0.000000819 0.000000314 20 6 0.000000604 -0.000001440 -0.000000916 21 6 -0.000000147 -0.000002205 -0.000001197 22 6 -0.000000124 -0.000001414 -0.000000692 23 6 0.000000809 0.000000127 -0.000000292 24 6 0.000001619 0.000000916 -0.000000223 25 6 0.000001309 0.000000212 -0.000000361 26 6 0.000000234 0.000000622 0.000000282 27 6 0.000001048 0.000002260 0.000000755 28 6 0.000001125 0.000002819 0.000001045 29 6 0.000000637 0.000001842 0.000000723 30 6 -0.000000207 0.000000276 0.000000150 31 6 -0.000000369 -0.000000301 0.000000037 32 1 -0.000004076 0.000004190 0.000003325 33 1 -0.000003496 0.000001302 0.000001683 34 1 0.000000685 0.000000845 0.000000215 35 1 0.000000291 -0.000002426 -0.000001326 36 1 -0.000000269 -0.000004833 -0.000002319 37 1 -0.000000875 -0.000003433 -0.000001403 38 1 -0.000000558 -0.000002091 -0.000000814 39 1 0.000002351 0.000002094 0.000000334 40 1 0.000002042 0.000000740 -0.000000234 41 1 0.000001501 0.000003046 0.000001012 42 1 0.000000724 0.000002353 0.000000940 43 1 -0.000000733 -0.000000520 -0.000000043 44 1 -0.000002610 -0.000001225 0.000000165 45 1 -0.000002146 -0.000000848 0.000000253 46 1 0.000003397 -0.000000185 -0.000001168 47 1 0.000003456 -0.000002256 -0.000002187 48 1 0.000003098 -0.000000748 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004833 RMS 0.000001836 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 0.000000068 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= -5.87D-11 DEPred=-3.62D-12 R= 1.62D+01 Trust test= 1.62D+01 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.12509642D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 -0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92696 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 -0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 -0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 -0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 -0.00000 0.00000 0.00001 0.00001 3.12153 D3 0.00741 -0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18403 0.00000 0.00000 0.00003 0.00003 1.18405 D6 -0.93946 0.00000 0.00000 0.00003 0.00003 -0.93943 D7 -3.03588 -0.00000 0.00000 0.00003 0.00003 -3.03586 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 0.00000 -0.00000 -0.00000 -0.00954 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -3.07451 0.00000 0.00000 0.00001 0.00001 -3.07450 D13 0.07309 -0.00000 0.00000 0.00001 0.00001 0.07310 D14 -1.58499 -0.00000 0.00000 -0.00003 -0.00003 -1.58502 D15 2.56040 -0.00000 0.00000 -0.00003 -0.00003 2.56037 D16 0.50612 -0.00000 0.00000 -0.00003 -0.00003 0.50609 D17 1.47265 -0.00000 0.00000 -0.00004 -0.00004 1.47261 D18 -0.66514 -0.00000 0.00000 -0.00004 -0.00004 -0.66518 D19 -2.71942 -0.00000 0.00000 -0.00004 -0.00004 -2.71946 D20 -0.00355 -0.00000 0.00000 -0.00001 -0.00001 -0.00356 D21 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13675 0.00000 0.00000 0.00000 0.00000 -3.13675 D24 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D25 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D26 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D27 -3.12797 0.00000 0.00000 -0.00001 -0.00001 -3.12797 D28 0.01204 -0.00000 0.00000 -0.00000 -0.00000 0.01204 D29 3.13952 -0.00000 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0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.696018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963143 7.935244 6.652539 2 9 0 -2.032135 10.792554 2.892810 3 9 0 2.331544 9.568301 -0.072456 4 8 0 1.107691 8.410919 4.417670 5 7 0 1.139577 11.153894 5.063903 6 7 0 2.169552 10.877980 5.888401 7 7 0 2.735982 12.511862 4.433103 8 7 0 -0.479086 7.355686 6.488464 9 7 0 3.707040 4.240080 12.055703 10 6 0 3.099800 11.716777 5.474200 11 6 0 1.497556 12.123468 4.200574 12 6 0 -0.086638 10.387412 5.130813 13 6 0 -0.046797 9.169976 4.171863 14 6 0 -1.327752 8.298849 4.358232 15 6 0 -1.293932 7.069430 3.440535 16 6 0 -1.458086 7.853068 5.791294 17 6 0 -2.195110 7.250864 8.028205 18 6 0 -0.874508 7.014124 7.766951 19 6 0 2.935982 4.712579 11.333131 20 6 0 0.108780 6.431312 8.698236 21 6 0 -0.140767 6.387424 10.075642 22 6 0 0.780821 5.822341 10.942778 23 6 0 1.975715 5.298403 10.436262 24 6 0 2.241140 5.346078 9.063875 25 6 0 1.310394 5.910225 8.204072 26 6 0 0.049445 9.668486 2.734890 27 6 0 1.164460 9.370398 1.952915 28 6 0 1.249248 9.868013 0.661423 29 6 0 0.262430 10.663453 0.101303 30 6 0 -0.854623 10.967626 0.872836 31 6 0 -0.938857 10.468350 2.161495 32 1 0 4.072563 11.761438 5.942289 33 1 0 0.829912 12.506515 3.440730 34 1 0 1.008737 8.009143 5.298386 35 1 0 -2.196728 8.914561 4.111024 36 1 0 -2.751904 7.043239 8.929665 37 1 0 -1.053403 6.814263 10.477938 38 1 0 0.587624 5.791338 12.009052 39 1 0 3.170240 4.940124 8.680007 40 1 0 1.505420 5.945578 7.138528 41 1 0 1.961443 8.760594 2.358361 42 1 0 0.373064 11.032103 -0.911293 43 1 0 -1.659556 11.585353 0.492299 44 1 0 -0.930292 11.037368 4.891327 45 1 0 -0.179743 10.045090 6.163216 46 1 0 -0.401006 6.477167 3.649909 47 1 0 -2.177284 6.448382 3.604692 48 1 0 -1.274172 7.375577 2.392169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813165 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668253 4.225623 4.795684 0.000000 5 N 5.451217 3.860565 5.506094 2.818252 0.000000 6 N 5.965581 5.160914 6.105187 3.062187 1.347877 7 N 7.638805 5.297496 5.397053 4.412404 2.188721 8 N 2.556041 5.210830 7.472682 2.814172 4.367588 9 N 9.345574 12.642455 13.318189 9.082514 10.162576 10 C 7.242082 5.818464 5.997629 4.001682 2.080302 11 C 6.591751 3.992530 5.048088 3.739271 1.346685 12 C 4.074685 2.992952 5.795909 2.416924 1.447609 13 C 4.022858 2.865363 4.881538 1.403364 2.477730 14 C 2.840872 2.976942 5.884977 2.438745 3.838875 15 C 3.721944 3.834919 5.632898 2.919277 5.023956 16 C 1.735998 4.167892 7.189359 2.963317 4.262910 17 C 1.717763 6.240386 9.564613 5.028935 5.927973 18 C 2.540230 6.274861 8.846406 4.134952 5.338604 19 C 8.191044 11.527676 12.410915 8.052575 9.166288 20 C 3.985398 7.570133 9.576346 4.820779 6.047619 21 C 4.698850 8.635712 10.918525 6.137249 7.033921 22 C 6.073531 9.870042 11.737646 7.027418 7.944516 23 C 6.757353 10.156389 11.348647 6.831154 7.990503 24 C 6.293082 9.273998 10.065182 5.680245 7.137503 25 C 4.977055 7.951047 9.106327 4.542180 6.114401 26 C 5.237154 2.370959 3.619282 2.352256 2.969701 27 C 6.417416 3.622727 2.345928 2.645532 3.586045 28 C 7.574516 4.074474 1.341556 4.031446 4.587738 29 C 7.795264 3.615827 2.347506 4.941600 5.063331 30 C 6.859020 2.344670 3.606016 4.790958 4.645058 31 C 5.539299 1.354690 4.061545 3.675828 3.635084 32 H 8.040234 6.892416 6.634617 4.726617 3.121391 33 H 6.752740 3.380709 4.819800 4.219654 2.135455 34 H 4.197024 4.772953 5.746890 0.973076 3.156194 35 H 2.829444 2.244548 6.199526 3.356616 4.129590 36 H 2.454710 7.142762 10.642160 6.093038 6.854576 37 H 4.420111 8.620840 11.417241 6.629213 7.276903 38 H 6.774696 10.722927 12.777697 8.047468 8.791857 39 H 7.120376 9.736904 9.936249 5.870949 7.470659 40 H 4.915588 7.350755 8.112022 3.693124 5.618226 41 H 6.585796 4.512556 2.588095 2.256528 3.704498 42 H 8.827930 4.507057 2.584959 5.983990 6.025391 43 H 7.278130 2.555346 4.507364 5.757015 5.377812 44 H 4.105791 2.295226 6.118568 3.357969 2.080317 45 H 3.526783 3.832181 6.739250 2.715682 2.044148 46 H 4.207887 4.675077 5.556792 2.570023 5.122943 47 H 3.481049 4.404506 6.601882 3.911974 5.939082 48 H 4.616990 3.535658 4.887085 3.293608 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447687 6.414619 0.000000 9 N 9.190278 11.290234 7.630518 0.000000 10 C 1.319282 1.359561 5.732040 9.979275 0.000000 11 C 2.202630 1.318567 5.645645 11.346043 2.086793 12 C 2.430018 3.601010 3.344936 10.006787 3.469656 13 C 3.282679 4.356639 2.974082 10.027467 4.252452 14 C 4.607002 5.853975 2.479452 10.053547 5.703582 15 C 5.700248 6.844375 3.167931 10.355484 6.711074 16 C 4.724329 6.413989 1.300721 8.886790 5.983572 17 C 6.065065 8.057204 2.307928 7.753769 7.382642 18 C 5.265419 7.373962 1.381142 6.861435 6.570143 19 C 8.261034 10.415336 6.489955 1.157538 9.133056 20 C 5.649319 7.878238 2.466403 5.387166 6.875809 21 C 6.560157 8.810373 3.730930 4.830874 7.750907 22 C 7.282499 9.536678 4.876415 3.507835 8.368237 23 C 7.200854 9.415409 5.083658 2.596174 8.190309 24 C 6.378927 8.546192 4.250988 3.510431 7.362668 25 C 5.547890 7.735252 2.869653 4.834082 6.661098 26 C 3.987776 4.264528 4.440463 11.389607 4.583011 27 C 4.332558 4.299978 5.227955 11.612545 4.653008 28 C 5.402619 4.840029 6.576726 12.943878 5.477709 29 C 6.097019 5.319734 7.230975 14.001170 6.166700 30 C 5.857436 5.287022 6.687482 13.824802 6.113202 31 C 4.870301 4.779183 5.350021 12.580583 5.370600 32 H 2.098774 2.151100 6.358181 9.699395 1.080449 33 H 3.230766 2.148938 6.126435 12.281269 3.148186 34 H 3.150530 4.899651 2.014177 8.194388 4.260283 35 H 5.106709 6.113586 3.321537 10.946377 6.145232 36 H 6.940840 8.957779 3.350043 7.703751 8.247705 37 H 6.925683 9.130285 4.066802 5.637160 8.143779 38 H 8.114111 10.352579 5.836261 3.484155 9.172031 39 H 6.637212 8.692296 4.894424 3.489060 7.497013 40 H 5.131519 7.207615 2.519772 5.651058 6.214402 41 H 4.121628 4.356200 4.998770 10.840691 4.443347 42 H 7.034697 6.027905 8.306540 15.012993 6.976990 43 H 6.654348 5.975710 7.432199 14.712773 6.891159 44 H 3.260152 3.978149 4.038467 10.910373 4.128315 45 H 2.507672 4.192817 2.725489 9.139291 3.744955 46 H 5.566487 6.846286 2.972421 9.619666 6.560275 47 H 6.612991 7.848072 3.467451 10.531926 7.687566 48 H 6.029071 6.828482 4.172791 11.314932 6.890324 11 12 13 14 15 11 C 0.000000 12 C 2.527629 0.000000 13 C 3.333011 1.550266 0.000000 14 C 4.757619 2.549381 1.560270 0.000000 15 C 5.823519 3.914538 2.549997 1.534530 0.000000 16 C 5.431623 2.956350 2.519631 1.506444 2.483365 17 C 7.213101 4.762192 4.813483 3.913986 4.678863 18 C 6.667168 4.353049 4.272875 3.670874 4.347051 19 C 10.385746 8.933573 8.947018 8.926925 9.259590 20 C 7.386359 5.330611 5.292687 4.938315 5.478888 21 C 8.372737 6.360359 6.527329 6.144205 6.769015 22 C 9.256091 7.441189 7.598480 7.344074 7.883113 23 C 9.257103 7.635385 7.636906 7.540426 7.922584 24 C 8.374822 6.804600 6.617298 6.602949 6.862116 25 C 7.393742 5.607301 5.359725 5.239831 5.551357 26 C 3.205027 2.505160 1.524030 2.531367 3.009600 27 C 3.569638 3.563510 2.535950 3.625588 3.681190 28 C 4.204084 4.693593 3.806596 4.771750 4.692898 29 C 4.523407 5.049161 4.346902 5.122644 5.146819 30 C 4.235865 4.365412 3.842878 4.415224 4.688497 31 C 3.582370 3.090256 2.554042 3.111853 3.648929 32 H 3.129744 4.454817 5.178726 6.607735 7.554666 33 H 1.081590 2.861301 3.526424 4.816823 5.837175 34 H 4.286235 2.623755 1.931512 2.535153 3.104345 35 H 4.894164 2.767985 2.165905 1.093312 2.160812 36 H 8.138240 5.720001 5.871737 4.950027 5.679517 37 H 8.608156 6.503366 6.806557 6.303179 7.046134 38 H 10.094364 8.299921 8.557991 8.275949 8.865284 39 H 8.629231 7.271656 6.968812 7.084541 7.205196 40 H 6.840904 5.127910 4.648357 4.614629 4.772271 41 H 3.862365 3.811518 2.736679 3.877047 3.824735 42 H 5.346657 6.093767 5.429758 6.175058 6.117194 43 H 4.899819 5.042316 4.687668 5.084942 5.405491 44 H 2.747945 1.091580 2.187543 2.818093 4.240468 45 H 3.314356 1.091654 2.179216 2.761386 4.184371 46 H 5.982348 4.193081 2.765705 2.163123 1.091754 47 H 6.787203 4.713365 3.502533 2.171118 1.092227 48 H 5.787510 4.240467 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610109 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229633 0.000000 21 C 4.715833 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790998 24 C 5.538868 4.937726 3.764526 2.456349 2.420410 25 C 4.154591 3.757234 2.486658 3.723963 1.399860 26 C 3.861347 6.237156 5.763763 10.335515 6.785596 27 C 4.890111 7.258670 6.596395 10.621771 7.433171 28 C 6.140459 8.542983 7.946292 11.971171 8.814870 29 C 6.575290 8.973353 8.565769 12.989025 9.583417 30 C 5.852851 8.173771 7.947289 12.763702 9.096327 31 C 4.503858 6.807987 6.584600 11.500531 7.753980 32 H 6.773938 7.998753 7.095061 8.946475 7.191457 33 H 5.693387 7.603786 7.196360 11.290305 8.066566 34 H 2.520423 4.276860 3.260443 7.141411 3.854666 35 H 2.120299 4.255843 4.327324 9.806131 5.703017 36 H 3.489865 1.079702 2.208476 6.600051 2.934540 37 H 4.817418 2.737755 2.724224 4.589512 2.159782 38 H 6.862665 5.071584 4.650640 2.671213 3.405930 39 H 6.184765 5.878040 4.636285 2.673149 3.405366 40 H 3.773053 4.023583 2.683424 4.600162 2.149239 41 H 4.929687 7.190504 6.351820 9.893566 7.003708 42 H 7.640945 10.040315 9.644299 14.015380 10.657400 43 H 6.484588 8.710023 8.627456 13.633695 9.850307 44 H 3.350861 5.077143 4.945585 9.820788 6.065309 45 H 2.564653 3.917600 3.498774 8.054282 4.423682 46 H 2.756093 4.794465 4.178823 8.560442 5.074208 47 H 2.696593 4.495750 4.397919 9.428005 5.583061 48 H 3.437422 5.712143 5.401728 10.235124 6.524620 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790820 2.408246 1.387015 0.000000 26 C 8.042897 9.093798 9.061969 7.971373 6.754737 27 C 8.751025 9.672306 9.444917 8.241368 7.146402 28 C 10.132826 11.058623 10.814646 9.593381 8.518179 29 C 10.859762 11.884556 11.769898 10.607426 9.452317 30 C 10.304343 11.425951 11.472141 10.405704 9.165786 31 C 8.940058 10.082342 10.183067 9.164765 7.896099 32 H 7.982279 8.432872 8.146372 7.365816 6.854337 33 H 9.077861 10.047951 10.109759 9.213207 8.150542 34 H 5.174312 6.057491 5.889051 4.773850 3.597147 35 H 6.796327 8.068487 8.396102 7.547151 6.170817 36 H 2.925986 4.245393 5.259722 5.275307 4.279308 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873660 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146543 1.083821 41 H 8.343120 9.149831 8.788598 7.530011 6.536115 42 H 11.939422 12.954801 12.814477 11.632909 10.497719 43 H 11.007527 12.181143 12.313543 11.296721 10.024925 44 H 7.008741 8.169729 8.492756 7.736855 6.502503 45 H 5.356036 6.449690 6.740621 6.029529 4.845897 46 H 6.431627 7.416970 7.286486 6.129546 4.898032 47 H 6.784122 7.936612 8.077141 7.109166 5.797225 48 H 7.829227 8.930198 8.920978 7.809478 6.527285 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391256 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554578 5.485365 6.280423 7.059731 7.113835 33 H 3.026838 3.487225 3.855137 3.856253 3.435100 34 H 3.200808 3.615168 5.001467 5.883198 5.640056 35 H 2.739971 4.020299 4.968256 5.018361 4.062288 36 H 7.287984 8.332383 9.610015 10.006605 9.160403 37 H 8.325722 9.172172 10.535252 11.145503 10.466514 38 H 10.066379 10.689635 12.075831 12.870033 12.364843 39 H 8.212258 8.300858 9.605831 10.714758 10.652804 40 H 5.947431 6.223844 7.576544 8.563056 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735680 3.975052 4.899987 4.950428 4.019809 45 H 3.456556 4.470875 5.687099 6.109393 5.412453 46 H 3.350325 3.701521 4.811676 5.527906 5.299257 47 H 4.010479 4.736433 5.665494 5.999397 5.443899 48 H 2.669616 3.181066 3.946564 4.291776 3.922653 31 32 33 34 35 31 C 0.000000 32 H 6.409432 0.000000 33 H 2.986487 4.162658 0.000000 34 H 4.436317 4.886856 4.869212 0.000000 35 H 2.792340 7.124763 4.744679 3.536187 0.000000 36 H 7.799144 8.818116 8.532597 5.316161 5.198978 37 H 9.084530 8.445245 9.245047 5.701570 6.801179 38 H 11.008132 9.197419 10.888914 7.080185 8.937896 39 H 9.483510 7.405377 9.496180 5.052359 8.091731 40 H 7.155475 6.468805 7.561476 2.809113 5.629080 41 H 3.371488 5.128980 4.060026 3.180578 4.515077 42 H 3.388359 7.822392 4.617651 6.935596 6.025900 43 H 2.133850 7.911421 3.967270 6.558013 4.529553 44 H 2.788520 5.163077 2.713107 3.618795 2.592111 45 H 4.095018 4.590944 3.806566 2.511075 3.091571 46 H 4.293507 7.293240 6.157268 2.655523 3.062373 47 H 4.447095 8.529567 6.765433 3.931324 2.517695 48 H 3.119437 7.773461 5.643861 3.749557 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309651 0.000000 38 H 4.711934 2.466506 0.000000 39 H 6.289453 4.958237 4.298490 0.000000 40 H 4.747403 4.295793 4.958643 2.481677 0.000000 41 H 8.267223 8.877219 10.190176 7.484677 5.566172 42 H 11.068916 12.228637 13.944424 11.701686 9.589296 43 H 9.644333 11.083487 13.086482 11.598472 9.273430 44 H 5.964856 7.004283 8.971449 8.267094 6.075272 45 H 4.824973 5.460618 7.270286 6.604340 4.538393 46 H 5.807149 6.867403 8.445296 6.357530 4.010924 47 H 5.388820 6.974130 8.871848 7.525270 5.128657 48 H 6.710662 8.108234 9.922728 8.075960 5.683217 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467857 5.947198 4.492612 0.000000 45 H 4.550992 7.164389 6.059831 1.779224 0.000000 46 H 3.530340 6.492395 6.135797 4.755701 4.369867 47 H 4.901910 6.921625 6.028557 4.926379 4.844845 48 H 3.519747 5.195809 4.634678 4.446656 4.748143 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0921579422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000068 0.000023 -0.000019 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2727. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2947 896. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000121 -0.000004355 -0.000002164 2 9 -0.000001259 -0.000001750 -0.000000649 3 9 0.000001967 0.000004313 0.000001526 4 8 0.000000648 0.000001373 0.000000310 5 7 -0.000002587 0.000000759 0.000001375 6 7 -0.000003210 0.000002125 0.000002144 7 7 -0.000004204 0.000003615 0.000003140 8 7 0.000000898 -0.000001172 -0.000000913 9 7 0.000001311 0.000001515 0.000000503 10 6 -0.000003557 0.000002839 0.000002255 11 6 -0.000003431 0.000001875 0.000001862 12 6 -0.000002097 -0.000000207 0.000000521 13 6 0.000000024 -0.000000174 0.000000150 14 6 0.000000783 -0.000001381 -0.000001014 15 6 0.000002746 -0.000001231 -0.000001502 16 6 0.000000636 -0.000002110 -0.000001337 17 6 -0.000000074 -0.000003839 -0.000001945 18 6 0.000000383 -0.000002271 -0.000001253 19 6 0.000000722 0.000001011 -0.000000261 20 6 0.000000520 -0.000001438 -0.000000871 21 6 -0.000000216 -0.000002204 -0.000000828 22 6 0.000000064 -0.000001512 -0.000000650 23 6 0.000001023 0.000000075 -0.000000080 24 6 0.000001684 0.000000870 -0.000000023 25 6 0.000001685 0.000000015 -0.000000473 26 6 0.000000347 0.000000703 0.000000215 27 6 0.000000910 0.000002262 0.000000883 28 6 0.000001296 0.000002807 0.000000967 29 6 0.000000474 0.000001852 0.000000776 30 6 -0.000000238 0.000000323 0.000000220 31 6 -0.000000232 -0.000000299 -0.000000111 32 1 -0.000004059 0.000004147 0.000003318 33 1 -0.000003449 0.000001274 0.000001767 34 1 0.000000720 0.000000821 0.000000123 35 1 0.000000361 -0.000002551 -0.000001238 36 1 -0.000000241 -0.000004853 -0.000002293 37 1 -0.000000872 -0.000003430 -0.000001432 38 1 -0.000000601 -0.000002067 -0.000000877 39 1 0.000002316 0.000002146 0.000000307 40 1 0.000002039 0.000000758 -0.000000262 41 1 0.000001515 0.000002967 0.000001045 42 1 0.000000749 0.000002365 0.000000915 43 1 -0.000000710 -0.000000505 -0.000000018 44 1 -0.000002519 -0.000001378 0.000000302 45 1 -0.000002235 -0.000000846 0.000000235 46 1 0.000003485 -0.000000230 -0.000001138 47 1 0.000003538 -0.000002220 -0.000002206 48 1 0.000003068 -0.000000785 -0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004853 RMS 0.000001841 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 0.000000095 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= 8.14D-11 DEPred=-4.70D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.29271034D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52987 0.47013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 -0.00000 0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 -0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 -0.00000 0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 -0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 -0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 -0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 -0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92696 0.00000 0.00000 -0.00000 0.00000 1.92697 A13 2.14274 -0.00000 -0.00000 0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 0.00000 1.94491 A16 1.90632 0.00000 -0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 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 0.000021 0.000004 NO Predicted change in Energy=-3.069913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963155 7.935206 6.652523 2 9 0 -2.032128 10.792568 2.892821 3 9 0 2.331538 9.568303 -0.072459 4 8 0 1.107686 8.410901 4.417659 5 7 0 1.139589 11.153876 5.063905 6 7 0 2.169577 10.877945 5.888380 7 7 0 2.735983 12.511860 4.433109 8 7 0 -0.479088 7.355688 6.488462 9 7 0 3.707047 4.240126 12.055719 10 6 0 3.099820 11.716749 5.474181 11 6 0 1.497554 12.123471 4.200592 12 6 0 -0.086627 10.387398 5.130821 13 6 0 -0.046797 9.169968 4.171862 14 6 0 -1.327757 8.298847 4.358228 15 6 0 -1.293946 7.069432 3.440525 16 6 0 -1.458091 7.853059 5.791288 17 6 0 -2.195121 7.250831 8.028192 18 6 0 -0.874514 7.014114 7.766945 19 6 0 2.935987 4.712614 11.333143 20 6 0 0.108777 6.431314 8.698234 21 6 0 -0.140774 6.387427 10.075640 22 6 0 0.780817 5.822355 10.942780 23 6 0 1.975718 5.298427 10.436270 24 6 0 2.241147 5.346100 9.063884 25 6 0 1.310398 5.910236 8.204076 26 6 0 0.049445 9.668486 2.734891 27 6 0 1.164457 9.370396 1.952913 28 6 0 1.249245 9.868018 0.661424 29 6 0 0.262431 10.663468 0.101309 30 6 0 -0.854618 10.967644 0.872847 31 6 0 -0.938853 10.468360 2.161502 32 1 0 4.072591 11.761398 5.942254 33 1 0 0.829897 12.506535 3.440768 34 1 0 1.008736 8.009128 5.298377 35 1 0 -2.196730 8.914566 4.111026 36 1 0 -2.751917 7.043192 8.929647 37 1 0 -1.053414 6.814260 10.477931 38 1 0 0.587617 5.791354 12.009054 39 1 0 3.170252 4.940154 8.680019 40 1 0 1.505427 5.945588 7.138532 41 1 0 1.961436 8.760584 2.358354 42 1 0 0.373065 11.032123 -0.911284 43 1 0 -1.659548 11.585378 0.492315 44 1 0 -0.930281 11.037357 4.891344 45 1 0 -0.179727 10.045069 6.163221 46 1 0 -0.401023 6.477164 3.649893 47 1 0 -2.177301 6.448389 3.604682 48 1 0 -1.274188 7.375585 2.392161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813179 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668260 4.225624 4.795681 0.000000 5 N 5.451243 3.860562 5.506089 2.818256 0.000000 6 N 5.965615 5.160909 6.105161 3.062178 1.347877 7 N 7.638831 5.297484 5.397059 4.412421 2.188721 8 N 2.556041 5.210826 7.472682 2.814170 4.367575 9 N 9.345574 12.642442 13.318190 9.082511 10.162542 10 C 7.242115 5.818455 5.997607 4.001683 2.080302 11 C 6.591771 3.992521 5.048106 3.739290 1.346685 12 C 4.074707 2.992955 5.795909 2.416924 1.447609 13 C 4.022867 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438744 3.838875 15 C 3.721929 3.834923 5.632899 2.919275 5.023956 16 C 1.735999 4.167894 7.189359 2.963318 4.262912 17 C 1.717763 6.240393 9.564615 5.028940 5.927989 18 C 2.540231 6.274860 8.846407 4.134954 5.338602 19 C 8.191043 11.527664 12.410916 8.052572 9.166256 20 C 3.985398 7.570128 9.576347 4.820779 6.047604 21 C 4.698850 8.635703 10.918526 6.137250 7.033907 22 C 6.073531 9.870031 11.737647 7.027419 7.944495 23 C 6.757352 10.156379 11.348649 6.831152 7.990476 24 C 6.293083 9.273990 10.065184 5.680241 7.137473 25 C 4.977055 7.951042 9.106328 4.542176 6.114377 26 C 5.237162 2.370959 3.619282 2.352255 2.969697 27 C 6.417421 3.622727 2.345928 2.645530 3.586041 28 C 7.574520 4.074474 1.341556 4.031444 4.587733 29 C 7.795269 3.615827 2.347506 4.941598 5.063325 30 C 6.859028 2.344670 3.606016 4.790957 4.645052 31 C 5.539308 1.354691 4.061545 3.675827 3.635078 32 H 8.040271 6.892406 6.634583 4.726614 3.121391 33 H 6.752752 3.380697 4.819844 4.219680 2.135455 34 H 4.197034 4.772954 5.746887 0.973076 3.156191 35 H 2.829446 2.244551 6.199527 3.356615 4.129590 36 H 2.454710 7.142771 10.642162 6.093045 6.854597 37 H 4.420111 8.620830 11.417241 6.629216 7.276896 38 H 6.774696 10.722915 12.777698 8.047470 8.791838 39 H 7.120377 9.736897 9.936251 5.870943 7.470624 40 H 4.915589 7.350753 8.112023 3.693117 5.618201 41 H 6.585798 4.512556 2.588095 2.256525 3.704496 42 H 8.827936 4.507056 2.584959 5.983988 6.025385 43 H 7.278139 2.555346 4.507364 5.757014 5.377805 44 H 4.105809 2.295231 6.118572 3.357969 2.080316 45 H 3.526813 3.832187 6.739248 2.715681 2.044149 46 H 4.207873 4.675079 5.556792 2.570020 5.122943 47 H 3.481024 4.404511 6.601883 3.911972 5.939083 48 H 4.616976 3.535662 4.887088 3.293607 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447676 6.414614 0.000000 9 N 9.190241 11.290205 7.630518 0.000000 10 C 1.319282 1.359561 5.732033 9.979242 0.000000 11 C 2.202630 1.318566 5.645637 11.346013 2.086793 12 C 2.430018 3.601009 3.344919 10.006755 3.469656 13 C 3.282671 4.356645 2.974075 10.027457 4.252449 14 C 4.607000 5.853979 2.479453 10.053549 5.703581 15 C 5.700241 6.844382 3.167942 10.355505 6.711072 16 C 4.724335 6.413995 1.300721 8.886790 5.983579 17 C 6.065092 8.057222 2.307928 7.753768 7.382669 18 C 5.265423 7.373965 1.381142 6.861435 6.570150 19 C 8.261001 10.415311 6.489955 1.157538 9.133028 20 C 5.649310 7.878232 2.466404 5.387166 6.875805 21 C 6.560154 8.810367 3.730929 4.830874 7.750906 22 C 7.282486 9.536664 4.876415 3.507835 8.368228 23 C 7.200827 9.415389 5.083658 2.596174 8.190287 24 C 6.378891 8.546171 4.250990 3.510431 7.362639 25 C 5.547861 7.735239 2.869656 4.834082 6.661078 26 C 3.987761 4.264529 4.440459 11.389600 4.582998 27 C 4.332536 4.299984 5.227953 11.612542 4.652991 28 C 5.402595 4.840031 6.576725 12.943876 5.477688 29 C 6.096998 5.319728 7.230974 14.001165 6.166678 30 C 5.857420 5.287011 6.687480 13.824794 6.113183 31 C 4.870289 4.779175 5.350018 12.580573 5.370586 32 H 2.098774 2.151100 6.358177 9.699362 1.080449 33 H 3.230766 2.148938 6.126427 12.281242 3.148186 34 H 3.150518 4.899660 2.014177 8.194384 4.260281 35 H 5.106709 6.113585 3.321535 10.946375 6.145231 36 H 6.940874 8.957802 3.350043 7.703748 8.247739 37 H 6.925690 9.130282 4.066799 5.637160 8.143787 38 H 8.114102 10.352566 5.836260 3.484154 9.172025 39 H 6.637165 8.692271 4.894427 3.489060 7.496974 40 H 5.131484 7.207601 2.519777 5.651058 6.214376 41 H 4.121604 4.356215 4.998768 10.840692 4.443333 42 H 7.034675 6.027897 8.306539 15.012989 6.976967 43 H 6.654335 5.975694 7.432196 14.712763 6.891141 44 H 3.260155 3.978144 4.038446 10.910336 4.128315 45 H 2.507678 4.192817 2.725466 9.139251 3.744959 46 H 5.566477 6.846297 2.972435 9.619693 6.560272 47 H 6.612987 7.848079 3.467464 10.531952 7.687565 48 H 6.029062 6.828489 4.172800 11.314953 6.890319 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333020 1.550266 0.000000 14 C 4.757623 2.549381 1.560270 0.000000 15 C 5.823528 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956350 2.519631 1.506445 2.483365 17 C 7.213112 4.762201 4.813488 3.913986 4.678858 18 C 6.667166 4.353041 4.272873 3.670875 4.347056 19 C 10.385719 8.933542 8.947008 8.926927 9.259608 20 C 7.386348 5.330593 5.292681 4.938316 5.478899 21 C 8.372723 6.360341 6.527324 6.144205 6.769024 22 C 9.256072 7.441166 7.598473 7.344074 7.883126 23 C 9.257080 7.635357 7.636897 7.540428 7.922601 24 C 8.374800 6.804572 6.617290 6.602953 6.862136 25 C 7.393727 5.607277 5.359718 5.239835 5.551375 26 C 3.205035 2.505160 1.524030 2.531367 3.009601 27 C 3.569654 3.563509 2.535950 3.625588 3.681191 28 C 4.204098 4.693593 3.806596 4.771751 4.692900 29 C 4.523412 5.049162 4.346903 5.122645 5.146821 30 C 4.235863 4.365414 3.842878 4.415226 4.688500 31 C 3.582368 3.090258 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178721 6.607734 7.554661 33 H 1.081590 2.861300 3.526439 4.816829 5.837191 34 H 4.286245 2.623750 1.931511 2.535157 3.104350 35 H 4.894162 2.767987 2.165905 1.093312 2.160812 36 H 8.138254 5.720014 5.871743 4.950027 5.679509 37 H 8.608144 6.503352 6.806552 6.303176 7.046138 38 H 10.094343 8.299899 8.557984 8.275948 8.865295 39 H 8.629208 7.271626 6.968803 7.084546 7.205220 40 H 6.840891 5.127886 4.648350 4.614635 4.772292 41 H 3.862388 3.811516 2.736678 3.877047 3.824735 42 H 5.346662 6.093769 5.429759 6.175059 6.117196 43 H 4.899811 5.042318 4.687669 5.084944 5.405494 44 H 2.747938 1.091580 2.187542 2.818091 4.240467 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982360 4.193079 2.765704 2.163124 1.091755 47 H 6.787210 4.713365 3.502532 2.171118 1.092226 48 H 5.787520 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237160 5.763763 10.335508 6.785593 27 C 4.890112 7.258673 6.596396 10.621769 7.433171 28 C 6.140459 8.542985 7.946292 11.971169 8.814870 29 C 6.575291 8.973356 8.565769 12.989021 9.583416 30 C 5.852853 8.173776 7.947288 12.763694 9.096324 31 C 4.503860 6.807991 6.584599 11.500522 7.753976 32 H 6.773946 7.998785 7.095072 8.946447 7.191456 33 H 5.693389 7.603789 7.196354 11.290279 8.066553 34 H 2.520428 4.276868 3.260446 7.141407 3.854666 35 H 2.120299 4.255844 4.327323 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817415 2.737757 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671213 3.405930 39 H 6.184767 5.878039 4.636286 2.673148 3.405366 40 H 3.773056 4.023582 2.683425 4.600162 2.149239 41 H 4.929686 7.190506 6.351821 9.893566 7.003708 42 H 7.640946 10.040318 9.644300 14.015376 10.657399 43 H 6.484590 8.710027 8.627455 13.633685 9.850303 44 H 3.350856 5.077146 4.945571 9.820752 6.065286 45 H 2.564655 3.917613 3.498764 8.054244 4.423658 46 H 2.756093 4.794460 4.178831 8.560467 5.074224 47 H 2.696592 4.495739 4.397924 9.428030 5.583075 48 H 3.437422 5.712138 5.401732 10.235143 6.524630 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093793 9.061963 7.971369 6.754734 27 C 8.751024 9.672305 9.444915 8.241366 7.146401 28 C 10.132825 11.058621 10.814645 9.593380 8.518179 29 C 10.859759 11.884553 11.769895 10.607424 9.452316 30 C 10.304337 11.425944 11.472135 10.405700 9.165783 31 C 8.940051 10.082335 10.183060 9.164759 7.896095 32 H 7.982286 8.432868 8.146352 7.365786 6.854316 33 H 9.077841 10.047928 10.109736 9.213190 8.150530 34 H 5.174314 6.057492 5.889049 4.773844 3.597142 35 H 6.796323 8.068483 8.396100 7.547151 6.170819 36 H 2.925987 4.245393 5.259720 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343121 9.149832 8.788598 7.530011 6.536115 42 H 11.939419 12.954798 12.814474 11.632908 10.497719 43 H 11.007519 12.181134 12.313535 11.296716 10.024922 44 H 7.008715 8.169699 8.492723 7.736823 6.502477 45 H 5.356014 6.449662 6.740586 6.029492 4.845865 46 H 6.431640 7.416988 7.286510 6.129572 4.898055 47 H 6.784133 7.936628 8.077164 7.109192 5.797248 48 H 7.829236 8.930210 8.920995 7.809498 6.527303 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554562 5.485341 6.280393 7.059702 7.113812 33 H 3.026861 3.487263 3.855176 3.856280 3.435112 34 H 3.200808 3.615167 5.001465 5.883197 5.640055 35 H 2.739972 4.020299 4.968256 5.018362 4.062290 36 H 7.287990 8.332387 9.610018 10.006609 9.160409 37 H 8.325718 9.172171 10.535250 11.145498 10.466507 38 H 10.066374 10.689633 12.075829 12.870028 12.364834 39 H 8.212254 8.300857 9.605831 10.714757 10.652800 40 H 5.947429 6.223843 7.576545 8.563057 8.369568 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975055 4.899991 4.950434 4.019814 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350326 3.701521 4.811676 5.527907 5.299258 47 H 4.010482 4.736435 5.665497 5.999401 5.443903 48 H 2.669619 3.181069 3.946567 4.291780 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409415 0.000000 33 H 2.986495 4.162658 0.000000 34 H 4.436317 4.886851 4.869226 0.000000 35 H 2.792342 7.124762 4.744677 3.536189 0.000000 36 H 7.799151 8.818157 8.532602 5.316170 5.198979 37 H 9.084523 8.445263 9.245027 5.701575 6.801172 38 H 11.008123 9.197420 10.888888 7.080187 8.937891 39 H 9.483505 7.405333 9.496164 5.052351 8.091733 40 H 7.155474 6.468776 7.561470 2.809105 5.629084 41 H 3.371487 5.128957 4.060068 3.180575 4.515076 42 H 3.388359 7.822360 4.617677 6.935595 6.025902 43 H 2.133850 7.911399 3.967271 6.558013 4.529555 44 H 2.788524 5.163078 2.713094 3.618789 2.592110 45 H 4.095021 4.590950 3.806561 2.511067 3.091576 46 H 4.293508 7.293234 6.157289 2.655528 3.062373 47 H 4.447099 8.529564 6.765445 3.931328 2.517695 48 H 3.119441 7.773452 5.643881 3.749561 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267226 8.877220 10.190177 7.484676 5.566171 42 H 11.068921 12.228632 13.944419 11.701685 9.589298 43 H 9.644339 11.083479 13.086471 11.598468 9.273430 44 H 5.964863 7.004260 8.971419 8.267062 6.075248 45 H 4.824990 5.460602 7.270259 6.604301 4.538361 46 H 5.807141 6.867412 8.445313 6.357560 4.010951 47 H 5.388806 6.974134 8.871862 7.525300 5.128683 48 H 6.710655 8.108237 9.922738 8.075985 5.683238 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947204 4.492618 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530339 6.492396 6.135799 4.755699 4.369866 47 H 4.901910 6.921628 6.028561 4.926377 4.844846 48 H 3.519748 5.195812 4.634681 4.446657 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922789689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000033 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3589 3343. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2202 1156. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000029 -0.000004273 -0.000002092 2 9 -0.000001125 -0.000001839 -0.000000552 3 9 0.000001987 0.000004321 0.000001513 4 8 0.000000724 0.000001295 0.000000404 5 7 -0.000002687 0.000001045 0.000001441 6 7 -0.000003153 0.000002072 0.000001881 7 7 -0.000003945 0.000003297 0.000002765 8 7 0.000000804 -0.000001316 -0.000000999 9 7 0.000001195 0.000001510 0.000000372 10 6 -0.000003717 0.000003091 0.000002777 11 6 -0.000003592 0.000001705 0.000001986 12 6 -0.000002021 -0.000000279 0.000000471 13 6 0.000000038 0.000000029 0.000000020 14 6 0.000000822 -0.000001548 -0.000001027 15 6 0.000002868 -0.000001190 -0.000001502 16 6 0.000000582 -0.000002162 -0.000001280 17 6 -0.000000034 -0.000003843 -0.000001942 18 6 0.000000373 -0.000002252 -0.000001153 19 6 0.000001138 0.000000869 0.000000171 20 6 0.000000587 -0.000001449 -0.000000879 21 6 -0.000000178 -0.000002214 -0.000001000 22 6 -0.000000052 -0.000001453 -0.000000687 23 6 0.000000841 0.000000132 -0.000000259 24 6 0.000001675 0.000000888 -0.000000118 25 6 0.000001489 0.000000126 -0.000000408 26 6 0.000000205 0.000000677 0.000000246 27 6 0.000000994 0.000002260 0.000000806 28 6 0.000001201 0.000002811 0.000001004 29 6 0.000000532 0.000001864 0.000000765 30 6 -0.000000217 0.000000276 0.000000210 31 6 -0.000000369 -0.000000287 0.000000002 32 1 -0.000004026 0.000004187 0.000003324 33 1 -0.000003459 0.000001296 0.000001725 34 1 0.000000710 0.000000831 0.000000200 35 1 0.000000330 -0.000002467 -0.000001296 36 1 -0.000000254 -0.000004845 -0.000002309 37 1 -0.000000880 -0.000003434 -0.000001424 38 1 -0.000000575 -0.000002081 -0.000000849 39 1 0.000002328 0.000002119 0.000000322 40 1 0.000002039 0.000000752 -0.000000279 41 1 0.000001519 0.000003008 0.000001019 42 1 0.000000739 0.000002360 0.000000919 43 1 -0.000000706 -0.000000523 -0.000000034 44 1 -0.000002553 -0.000001309 0.000000222 45 1 -0.000002175 -0.000000858 0.000000201 46 1 0.000003412 -0.000000201 -0.000001161 47 1 0.000003473 -0.000002247 -0.000002191 48 1 0.000003084 -0.000000754 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004845 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000027 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= -2.00D-11 DEPred=-3.07D-11 R= 6.52D-01 Trust test= 6.52D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-9.75505794D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 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0.00000 0.00919 D84 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11464 -0.00000 0.00000 -0.00000 -0.00000 -3.11464 D88 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D89 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D90 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D92 -3.12978 -0.00000 0.00000 -0.00000 -0.00000 -3.12979 D93 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D94 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D95 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D96 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01023 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000012 0.000004 NO Predicted change in Energy=-3.281755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963148 7.935227 6.652531 2 9 0 -2.032133 10.792560 2.892814 3 9 0 2.331543 9.568304 -0.072456 4 8 0 1.107688 8.410911 4.417665 5 7 0 1.139581 11.153885 5.063905 6 7 0 2.169562 10.877963 5.888392 7 7 0 2.735981 12.511862 4.433108 8 7 0 -0.479087 7.355686 6.488462 9 7 0 3.707043 4.240099 12.055710 10 6 0 3.099808 11.716764 5.474192 11 6 0 1.497554 12.123470 4.200584 12 6 0 -0.086634 10.387405 5.130817 13 6 0 -0.046797 9.169972 4.171862 14 6 0 -1.327755 8.298847 4.358229 15 6 0 -1.293937 7.069429 3.440530 16 6 0 -1.458088 7.853063 5.791290 17 6 0 -2.195115 7.250850 8.028199 18 6 0 -0.874510 7.014120 7.766948 19 6 0 2.935984 4.712594 11.333136 20 6 0 0.108779 6.431314 8.698235 21 6 0 -0.140768 6.387430 10.075641 22 6 0 0.780821 5.822351 10.942779 23 6 0 1.975716 5.298414 10.436266 24 6 0 2.241142 5.346085 9.063878 25 6 0 1.310395 5.910227 8.204073 26 6 0 0.049445 9.668486 2.734890 27 6 0 1.164459 9.370399 1.952915 28 6 0 1.249247 9.868017 0.661424 29 6 0 0.262431 10.663461 0.101306 30 6 0 -0.854621 10.967634 0.872841 31 6 0 -0.938856 10.468354 2.161498 32 1 0 4.072575 11.761419 5.942274 33 1 0 0.829904 12.506524 3.440749 34 1 0 1.008737 8.009135 5.298381 35 1 0 -2.196729 8.914561 4.111023 36 1 0 -2.751909 7.043220 8.929657 37 1 0 -1.053404 6.814269 10.477935 38 1 0 0.587624 5.791352 12.009053 39 1 0 3.170243 4.940130 8.680011 40 1 0 1.505420 5.945576 7.138529 41 1 0 1.961440 8.760591 2.358358 42 1 0 0.373065 11.032114 -0.911289 43 1 0 -1.659552 11.585364 0.492306 44 1 0 -0.930288 11.037362 4.891336 45 1 0 -0.179737 10.045079 6.163218 46 1 0 -0.401012 6.477165 3.649902 47 1 0 -2.177290 6.448383 3.604687 48 1 0 -1.274178 7.375579 2.392165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813171 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668256 4.225624 4.795682 0.000000 5 N 5.451227 3.860564 5.506091 2.818253 0.000000 6 N 5.965594 5.160912 6.105175 3.062183 1.347877 7 N 7.638815 5.297491 5.397056 4.412411 2.188721 8 N 2.556041 5.210829 7.472682 2.814171 4.367581 9 N 9.345574 12.642449 13.318190 9.082513 10.162560 10 C 7.242095 5.818460 5.997618 4.001682 2.080302 11 C 6.591758 3.992527 5.048097 3.739280 1.346685 12 C 4.074693 2.992954 5.795909 2.416924 1.447609 13 C 4.022862 2.865364 4.881538 1.403364 2.477729 14 C 2.840872 2.976943 5.884977 2.438744 3.838875 15 C 3.721938 3.834922 5.632899 2.919276 5.023956 16 C 1.735999 4.167893 7.189359 2.963318 4.262910 17 C 1.717763 6.240389 9.564614 5.028937 5.927977 18 C 2.540231 6.274861 8.846406 4.134953 5.338601 19 C 8.191043 11.527671 12.410915 8.052575 9.166273 20 C 3.985398 7.570131 9.576347 4.820779 6.047610 21 C 4.698850 8.635707 10.918524 6.137248 7.033910 22 C 6.073531 9.870036 11.737645 7.027418 7.944503 23 C 6.757352 10.156385 11.348648 6.831154 7.990490 24 C 6.293082 9.273996 10.065184 5.680244 7.137490 25 C 4.977055 7.951046 9.106328 4.542180 6.114392 26 C 5.237157 2.370959 3.619282 2.352255 2.969699 27 C 6.417418 3.622727 2.345928 2.645531 3.586043 28 C 7.574518 4.074474 1.341556 4.031444 4.587736 29 C 7.795266 3.615827 2.347506 4.941599 5.063329 30 C 6.859023 2.344670 3.606016 4.790957 4.645056 31 C 5.539303 1.354691 4.061545 3.675827 3.635082 32 H 8.040249 6.892412 6.634601 4.726615 3.121391 33 H 6.752744 3.380704 4.819820 4.219666 2.135455 34 H 4.197029 4.772954 5.746888 0.973076 3.156192 35 H 2.829444 2.244550 6.199527 3.356616 4.129591 36 H 2.454710 7.142765 10.642160 6.093041 6.854582 37 H 4.420111 8.620833 11.417238 6.629213 7.276893 38 H 6.774696 10.722920 12.777695 8.047468 8.791843 39 H 7.120377 9.736903 9.936252 5.870949 7.470646 40 H 4.915588 7.350757 8.112025 3.693124 5.618219 41 H 6.585797 4.512556 2.588095 2.256526 3.704496 42 H 8.827933 4.507056 2.584959 5.983989 6.025389 43 H 7.278134 2.555346 4.507364 5.757015 5.377810 44 H 4.105797 2.295230 6.118570 3.357969 2.080316 45 H 3.526794 3.832185 6.739249 2.715682 2.044148 46 H 4.207882 4.675079 5.556793 2.570021 5.122942 47 H 3.481039 4.404509 6.601884 3.911973 5.939082 48 H 4.616984 3.535661 4.887088 3.293607 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447680 6.414615 0.000000 9 N 9.190261 11.290220 7.630518 0.000000 10 C 1.319282 1.359562 5.732035 9.979260 0.000000 11 C 2.202629 1.318567 5.645640 11.346029 2.086793 12 C 2.430018 3.601009 3.344927 10.006772 3.469656 13 C 3.282675 4.356642 2.974078 10.027463 4.252450 14 C 4.607001 5.853977 2.479452 10.053548 5.703581 15 C 5.700244 6.844379 3.167936 10.355493 6.711073 16 C 4.724330 6.413991 1.300721 8.886790 5.983574 17 C 6.065074 8.057210 2.307928 7.753768 7.382651 18 C 5.265418 7.373961 1.381142 6.861435 6.570144 19 C 8.261018 10.415324 6.489955 1.157538 9.133042 20 C 5.649313 7.878234 2.466404 5.387166 6.875804 21 C 6.560150 8.810365 3.730929 4.830874 7.750901 22 C 7.282489 9.536667 4.876415 3.507835 8.368228 23 C 7.200840 9.415399 5.083658 2.596174 8.190297 24 C 6.378912 8.546184 4.250990 3.510431 7.362656 25 C 5.547878 7.735248 2.869655 4.834082 6.661090 26 C 3.987769 4.264528 4.440461 11.389604 4.583005 27 C 4.332547 4.299980 5.227954 11.612544 4.652999 28 C 5.402607 4.840030 6.576726 12.943878 5.477698 29 C 6.097010 5.319732 7.230974 14.001168 6.166690 30 C 5.857429 5.287018 6.687481 13.824799 6.113194 31 C 4.870296 4.779180 5.350020 12.580579 5.370594 32 H 2.098775 2.151100 6.358178 9.699379 1.080449 33 H 3.230766 2.148938 6.126430 12.281257 3.148186 34 H 3.150524 4.899655 2.014177 8.194387 4.260281 35 H 5.106710 6.113586 3.321536 10.946377 6.145232 36 H 6.940852 8.957786 3.350043 7.703749 8.247717 37 H 6.925678 9.130276 4.066800 5.637160 8.143774 38 H 8.114101 10.352567 5.836261 3.484155 9.172022 39 H 6.637195 8.692289 4.894426 3.489060 7.496999 40 H 5.131507 7.207613 2.519775 5.651058 6.214394 41 H 4.121616 4.356206 4.998769 10.840692 4.443339 42 H 7.034687 6.027902 8.306539 15.012992 6.976979 43 H 6.654343 5.975703 7.432198 14.712769 6.891151 44 H 3.260153 3.978147 4.038456 10.910356 4.128315 45 H 2.507675 4.192817 2.725477 9.139273 3.744957 46 H 5.566481 6.846291 2.972427 9.619677 6.560272 47 H 6.612988 7.848075 3.467456 10.531936 7.687565 48 H 6.029066 6.828486 4.172795 11.314941 6.890321 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333015 1.550266 0.000000 14 C 4.757621 2.549382 1.560270 0.000000 15 C 5.823523 3.914539 2.549997 1.534531 0.000000 16 C 5.431624 2.956349 2.519631 1.506444 2.483365 17 C 7.213103 4.762194 4.813484 3.913986 4.678861 18 C 6.667165 4.353043 4.272874 3.670874 4.347054 19 C 10.385733 8.933558 8.947013 8.926926 9.259597 20 C 7.386352 5.330602 5.292684 4.938316 5.478893 21 C 8.372726 6.360347 6.527325 6.144205 6.769020 22 C 9.256078 7.441176 7.598475 7.344074 7.883119 23 C 9.257092 7.635372 7.636902 7.540427 7.922591 24 C 8.374814 6.804588 6.617296 6.602951 6.862124 25 C 7.393737 5.607292 5.359723 5.239833 5.551364 26 C 3.205030 2.505160 1.524030 2.531367 3.009601 27 C 3.569646 3.563509 2.535950 3.625588 3.681191 28 C 4.204091 4.693593 3.806596 4.771751 4.692900 29 C 4.523410 5.049162 4.346903 5.122645 5.146821 30 C 4.235865 4.365413 3.842878 4.415225 4.688500 31 C 3.582369 3.090258 2.554042 3.111854 3.648931 32 H 3.129744 4.454817 5.178724 6.607735 7.554663 33 H 1.081590 2.861300 3.526431 4.816826 5.837183 34 H 4.286239 2.623753 1.931512 2.535155 3.104346 35 H 4.894164 2.767986 2.165905 1.093312 2.160812 36 H 8.138243 5.720004 5.871739 4.950027 5.679515 37 H 8.608143 6.503354 6.806552 6.303177 7.046136 38 H 10.094349 8.299907 8.557986 8.275948 8.865289 39 H 8.629225 7.271645 6.968810 7.084544 7.205205 40 H 6.840903 5.127903 4.648357 4.614632 4.772279 41 H 3.862375 3.811517 2.736678 3.877047 3.824736 42 H 5.346660 6.093768 5.429759 6.175059 6.117196 43 H 4.899817 5.042317 4.687668 5.084943 5.405494 44 H 2.747942 1.091580 2.187543 2.818092 4.240468 45 H 3.314354 1.091654 2.179216 2.761386 4.184371 46 H 5.982354 4.193080 2.765704 2.163124 1.091755 47 H 6.787207 4.713365 3.502533 2.171118 1.092226 48 H 5.787516 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715833 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790997 24 C 5.538870 4.937726 3.764526 2.456349 2.420410 25 C 4.154592 3.757233 2.486659 3.723963 1.399860 26 C 3.861347 6.237157 5.763763 10.335512 6.785594 27 C 4.890112 7.258671 6.596395 10.621770 7.433171 28 C 6.140459 8.542984 7.946292 11.971170 8.814870 29 C 6.575291 8.973354 8.565769 12.989023 9.583417 30 C 5.852852 8.173773 7.947288 12.763698 9.096326 31 C 4.503859 6.807988 6.584599 11.500527 7.753978 32 H 6.773941 7.998765 7.095063 8.946461 7.191454 33 H 5.693387 7.603785 7.196355 11.290292 8.066559 34 H 2.520425 4.276864 3.260444 7.141410 3.854666 35 H 2.120299 4.255843 4.327323 9.806130 5.703017 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817416 2.737757 2.724223 4.589512 2.159782 38 H 6.862665 5.071585 4.650640 2.671213 3.405930 39 H 6.184766 5.878039 4.636286 2.673148 3.405366 40 H 3.773055 4.023582 2.683425 4.600162 2.149239 41 H 4.929686 7.190505 6.351820 9.893566 7.003708 42 H 7.640946 10.040316 9.644299 14.015378 10.657399 43 H 6.484589 8.710024 8.627455 13.633691 9.850305 44 H 3.350858 5.077142 4.945577 9.820771 6.065297 45 H 2.564653 3.917603 3.498767 8.054264 4.423670 46 H 2.756093 4.794463 4.178827 8.560453 5.074215 47 H 2.696593 4.495746 4.397922 9.428015 5.583067 48 H 3.437422 5.712142 5.401730 10.235132 6.524625 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042894 9.093795 9.061966 7.971373 6.754737 27 C 8.751023 9.672305 9.444916 8.241368 7.146402 28 C 10.132824 11.058621 10.814646 9.593382 8.518181 29 C 10.859760 11.884554 11.769897 10.607427 9.452317 30 C 10.304339 11.425947 11.472138 10.405703 9.165786 31 C 8.940054 10.082338 10.183064 9.164764 7.896099 32 H 7.982276 8.432865 8.146361 7.365804 6.854328 33 H 9.077848 10.047937 10.109747 9.213201 8.150538 34 H 5.174312 6.057491 5.889050 4.773849 3.597146 35 H 6.796325 8.068485 8.396101 7.547152 6.170819 36 H 2.925987 4.245394 5.259721 5.275305 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343119 9.149830 8.788598 7.530012 6.536116 42 H 11.939420 12.954799 12.814476 11.632910 10.497720 43 H 11.007522 12.181138 12.313539 11.296720 10.024925 44 H 7.008726 8.169712 8.492740 7.736842 6.502492 45 H 5.356022 6.449675 6.740604 6.029514 4.845884 46 H 6.431633 7.416978 7.286496 6.129556 4.898041 47 H 6.784128 7.936620 8.077151 7.109175 5.797233 48 H 7.829231 8.930204 8.920985 7.809486 6.527293 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554570 5.485354 6.280408 7.059718 7.113825 33 H 3.026849 3.487243 3.855155 3.856266 3.435107 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062289 36 H 7.287986 8.332385 9.610016 10.006607 9.160405 37 H 8.325718 9.172169 10.535249 11.145499 10.466508 38 H 10.066375 10.689632 12.075829 12.870029 12.364837 39 H 8.212259 8.300860 9.605833 10.714760 10.652804 40 H 5.947433 6.223846 7.576547 8.563059 8.369571 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975053 4.899989 4.950431 4.019812 45 H 3.456556 4.470874 5.687098 6.109394 5.412455 46 H 3.350326 3.701522 4.811677 5.527908 5.299259 47 H 4.010481 4.736435 5.665497 5.999400 5.443902 48 H 2.669618 3.181068 3.946566 4.291779 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409424 0.000000 33 H 2.986492 4.162658 0.000000 34 H 4.436317 4.886853 4.869218 0.000000 35 H 2.792341 7.124763 4.744679 3.536188 0.000000 36 H 7.799146 8.818131 8.532596 5.316165 5.198978 37 H 9.084525 8.445245 9.245031 5.701571 6.801175 38 H 11.008126 9.197412 10.888897 7.080185 8.937893 39 H 9.483510 7.405362 9.496177 5.052358 8.091733 40 H 7.155477 6.468797 7.561477 2.809113 5.629083 41 H 3.371488 5.128968 4.060045 3.180576 4.515076 42 H 3.388359 7.822377 4.617664 6.935595 6.025901 43 H 2.133850 7.911411 3.967272 6.558013 4.529554 44 H 2.788523 5.163077 2.713101 3.618792 2.592112 45 H 4.095020 4.590947 3.806564 2.511072 3.091574 46 H 4.293508 7.293235 6.157278 2.655524 3.062374 47 H 4.447098 8.529565 6.765439 3.931325 2.517695 48 H 3.119440 7.773456 5.643872 3.749558 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289451 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267224 8.877217 10.190175 7.484679 5.566174 42 H 11.068918 12.228632 13.944420 11.701688 9.589299 43 H 9.644335 11.083481 13.086476 11.598473 9.273432 44 H 5.964856 7.004267 8.971431 8.267082 6.075264 45 H 4.824978 5.460605 7.270270 6.604325 4.538382 46 H 5.807146 6.867408 8.445304 6.357542 4.010934 47 H 5.388815 6.974133 8.871855 7.525281 5.128666 48 H 6.710660 8.108236 9.922733 8.075970 5.683225 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947201 4.492616 0.000000 45 H 4.550990 7.164389 6.059833 1.779224 0.000000 46 H 3.530340 6.492396 6.135799 4.755700 4.369866 47 H 4.901911 6.921628 6.028560 4.926379 4.844845 48 H 3.519748 5.195812 4.634681 4.446658 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922610925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000016 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2380. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2843 881. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1631 132. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000135 -0.000004272 -0.000002129 2 9 -0.000001225 -0.000001791 -0.000000541 3 9 0.000001921 0.000004331 0.000001553 4 8 0.000000736 0.000001335 0.000000342 5 7 -0.000002758 0.000001069 0.000001357 6 7 -0.000002947 0.000001884 0.000002043 7 7 -0.000004275 0.000003235 0.000002979 8 7 0.000000823 -0.000001278 -0.000000735 9 7 0.000001267 0.000001525 0.000000449 10 6 -0.000003696 0.000003170 0.000002511 11 6 -0.000003268 0.000001950 0.000001894 12 6 -0.000002016 -0.000000363 0.000000440 13 6 -0.000000012 -0.000000156 0.000000047 14 6 0.000000847 -0.000001481 -0.000001060 15 6 0.000002810 -0.000001155 -0.000001450 16 6 0.000000653 -0.000002212 -0.000001273 17 6 0.000000055 -0.000003917 -0.000001951 18 6 0.000000479 -0.000002229 -0.000001329 19 6 0.000000873 0.000000968 -0.000000085 20 6 0.000000531 -0.000001428 -0.000000898 21 6 -0.000000186 -0.000002207 -0.000001033 22 6 0.000000055 -0.000001505 -0.000000704 23 6 0.000000980 0.000000070 -0.000000177 24 6 0.000001644 0.000000898 -0.000000013 25 6 0.000001499 0.000000109 -0.000000406 26 6 0.000000256 0.000000675 0.000000292 27 6 0.000001045 0.000002228 0.000000766 28 6 0.000001249 0.000002803 0.000000968 29 6 0.000000555 0.000001855 0.000000758 30 6 -0.000000211 0.000000311 0.000000180 31 6 -0.000000354 -0.000000246 -0.000000095 32 1 -0.000004064 0.000004140 0.000003311 33 1 -0.000003482 0.000001297 0.000001776 34 1 0.000000677 0.000000826 0.000000212 35 1 0.000000321 -0.000002471 -0.000001295 36 1 -0.000000273 -0.000004858 -0.000002295 37 1 -0.000000884 -0.000003439 -0.000001420 38 1 -0.000000589 -0.000002077 -0.000000845 39 1 0.000002310 0.000002146 0.000000321 40 1 0.000002034 0.000000755 -0.000000243 41 1 0.000001502 0.000002993 0.000001031 42 1 0.000000739 0.000002358 0.000000940 43 1 -0.000000702 -0.000000511 -0.000000021 44 1 -0.000002626 -0.000001253 0.000000206 45 1 -0.000002194 -0.000000882 0.000000318 46 1 0.000003445 -0.000000213 -0.000001152 47 1 0.000003502 -0.000002229 -0.000002196 48 1 0.000003085 -0.000000758 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004858 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000055 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= -5.46D-12 DEPred=-3.28D-12 R= 1.66D+00 Trust test= 1.66D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-5.74415739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000032 0.000004 NO Predicted change in Energy=-2.318832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963167 7.935169 6.652508 2 9 0 -2.032121 10.792581 2.892834 3 9 0 2.331531 9.568307 -0.072463 4 8 0 1.107683 8.410882 4.417648 5 7 0 1.139601 11.153859 5.063906 6 7 0 2.169603 10.877911 5.888358 7 7 0 2.735984 12.511857 4.433112 8 7 0 -0.479090 7.355689 6.488461 9 7 0 3.707053 4.240171 12.055737 10 6 0 3.099839 11.716723 5.474159 11 6 0 1.497551 12.123472 4.200608 12 6 0 -0.086616 10.387383 5.130828 13 6 0 -0.046796 9.169959 4.171861 14 6 0 -1.327761 8.298845 4.358225 15 6 0 -1.293959 7.069435 3.440515 16 6 0 -1.458096 7.853049 5.791283 17 6 0 -2.195132 7.250798 8.028178 18 6 0 -0.874519 7.014103 7.766939 19 6 0 2.935991 4.712649 11.333157 20 6 0 0.108774 6.431314 8.698233 21 6 0 -0.140781 6.387430 10.075638 22 6 0 0.780812 5.822369 10.942783 23 6 0 1.975719 5.298450 10.436278 24 6 0 2.241153 5.346122 9.063893 25 6 0 1.310402 5.910246 8.204080 26 6 0 0.049445 9.668487 2.734893 27 6 0 1.164453 9.370395 1.952911 28 6 0 1.249242 9.868025 0.661424 29 6 0 0.262431 10.663484 0.101317 30 6 0 -0.854614 10.967662 0.872859 31 6 0 -0.938850 10.468371 2.161511 32 1 0 4.072618 11.761362 5.942217 33 1 0 0.829881 12.506552 3.440803 34 1 0 1.008737 8.009112 5.298368 35 1 0 -2.196731 8.914569 4.111027 36 1 0 -2.751930 7.043146 8.929628 37 1 0 -1.053426 6.814256 10.477925 38 1 0 0.587609 5.791369 12.009056 39 1 0 3.170263 4.940183 8.680033 40 1 0 1.505434 5.945596 7.138537 41 1 0 1.961429 8.760575 2.358345 42 1 0 0.373066 11.032144 -0.911275 43 1 0 -1.659541 11.585404 0.492333 44 1 0 -0.930270 11.037345 4.891362 45 1 0 -0.179709 10.045047 6.163227 46 1 0 -0.401038 6.477161 3.649878 47 1 0 -2.177317 6.448395 3.604671 48 1 0 -1.274202 7.375593 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813190 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668267 4.225625 4.795679 0.000000 5 N 5.451269 3.860556 5.506084 2.818260 0.000000 6 N 5.965650 5.160903 6.105134 3.062171 1.347877 7 N 7.638856 5.297470 5.397062 4.412437 2.188721 8 N 2.556041 5.210821 7.472683 2.814168 4.367564 9 N 9.345573 12.642428 13.318195 9.082508 10.162509 10 C 7.242148 5.818444 5.997583 4.001685 2.080302 11 C 6.591791 3.992509 5.048121 3.739309 1.346685 12 C 4.074728 2.992957 5.795908 2.416925 1.447609 13 C 4.022877 2.865366 4.881537 1.403364 2.477730 14 C 2.840871 2.976946 5.884977 2.438744 3.838876 15 C 3.721915 3.834926 5.632900 2.919273 5.023956 16 C 1.735999 4.167896 7.189360 2.963320 4.262916 17 C 1.717763 6.240397 9.564618 5.028946 5.928004 18 C 2.540231 6.274858 8.846409 4.134957 5.338600 19 C 8.191042 11.527651 12.410920 8.052571 9.166226 20 C 3.985398 7.570122 9.576350 4.820780 6.047592 21 C 4.698849 8.635693 10.918529 6.137253 7.033896 22 C 6.073530 9.870019 11.737650 7.027420 7.944477 23 C 6.757352 10.156368 11.348653 6.831151 7.990450 24 C 6.293083 9.273982 10.065188 5.680238 7.137445 25 C 4.977056 7.951037 9.106332 4.542174 6.114356 26 C 5.237168 2.370959 3.619282 2.352255 2.969692 27 C 6.417425 3.622727 2.345928 2.645528 3.586036 28 C 7.574524 4.074474 1.341556 4.031442 4.587727 29 C 7.795274 3.615827 2.347506 4.941597 5.063318 30 C 6.859035 2.344670 3.606016 4.790956 4.645044 31 C 5.539316 1.354691 4.061545 3.675827 3.635071 32 H 8.040307 6.892395 6.634549 4.726612 3.121391 33 H 6.752763 3.380683 4.819884 4.219705 2.135455 34 H 4.197045 4.772956 5.746886 0.973076 3.156189 35 H 2.829447 2.244553 6.199526 3.356615 4.129589 36 H 2.454710 7.142777 10.642165 6.093051 6.854618 37 H 4.420110 8.620819 11.417242 6.629220 7.276890 38 H 6.774696 10.722901 12.777701 8.047472 8.791821 39 H 7.120377 9.736890 9.936256 5.870938 7.470592 40 H 4.915589 7.350751 8.112028 3.693112 5.618178 41 H 6.585801 4.512557 2.588095 2.256523 3.704493 42 H 8.827939 4.507056 2.584959 5.983987 6.025378 43 H 7.278146 2.555345 4.507364 5.757014 5.377797 44 H 4.105826 2.295234 6.118577 3.357970 2.080315 45 H 3.526843 3.832193 6.739246 2.715679 2.044150 46 H 4.207859 4.675082 5.556793 2.570017 5.122943 47 H 3.481001 4.404514 6.601885 3.911970 5.939083 48 H 4.616964 3.535665 4.887089 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447667 6.414610 0.000000 9 N 9.190207 11.290181 7.630519 0.000000 10 C 1.319282 1.359561 5.732029 9.979214 0.000000 11 C 2.202630 1.318566 5.645630 11.345986 2.086793 12 C 2.430019 3.601009 3.344902 10.006723 3.469656 13 C 3.282665 4.356651 2.974069 10.027447 4.252447 14 C 4.606999 5.853982 2.479454 10.053551 5.703582 15 C 5.700236 6.844389 3.167953 10.355526 6.711070 16 C 4.724342 6.414002 1.300721 8.886790 5.983587 17 C 6.065120 8.057242 2.307928 7.753767 7.382697 18 C 5.265430 7.373970 1.381142 6.861435 6.570160 19 C 8.260971 10.415290 6.489955 1.157538 9.133003 20 C 5.649304 7.878229 2.466404 5.387165 6.875803 21 C 6.560153 8.810363 3.730928 4.830874 7.750909 22 C 7.282476 9.536654 4.876414 3.507834 8.368223 23 C 7.200802 9.415373 5.083659 2.596174 8.190269 24 C 6.378858 8.546154 4.250992 3.510431 7.362615 25 C 5.547836 7.735228 2.869658 4.834082 6.661061 26 C 3.987746 4.264527 4.440456 11.389594 4.582985 27 C 4.332514 4.299987 5.227953 11.612541 4.652974 28 C 5.402571 4.840029 6.576725 12.943877 5.477665 29 C 6.096977 5.319718 7.230973 14.001162 6.166655 30 C 5.857403 5.286997 6.687477 13.824786 6.113162 31 C 4.870275 4.779164 5.350015 12.580564 5.370570 32 H 2.098774 2.151100 6.358174 9.699334 1.080449 33 H 3.230766 2.148938 6.126419 12.281216 3.148186 34 H 3.150508 4.899670 2.014178 8.194380 4.260281 35 H 5.106710 6.113583 3.321534 10.946373 6.145230 36 H 6.940910 8.957827 3.350043 7.703746 8.247775 37 H 6.925701 9.130282 4.066797 5.637160 8.143799 38 H 8.114097 10.352556 5.836259 3.484154 9.172023 39 H 6.637122 8.692249 4.894430 3.489060 7.496939 40 H 5.131451 7.207590 2.519781 5.651058 6.214353 41 H 4.121582 4.356227 4.998769 10.840694 4.443319 42 H 7.034653 6.027886 8.306538 15.012987 6.976941 43 H 6.654320 5.975675 7.432193 14.712753 6.891120 44 H 3.260158 3.978139 4.038425 10.910298 4.128314 45 H 2.507684 4.192817 2.725445 9.139211 3.744963 46 H 5.566470 6.846307 2.972449 9.619720 6.560271 47 H 6.612983 7.848084 3.467478 10.531979 7.687564 48 H 6.029053 6.828493 4.172810 11.314974 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333028 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823536 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956350 2.519632 1.506445 2.483365 17 C 7.213124 4.762210 4.813492 3.913986 4.678852 18 C 6.667165 4.353033 4.272871 3.670875 4.347061 19 C 10.385695 8.933512 8.946999 8.926929 9.259628 20 C 7.386339 5.330576 5.292677 4.938318 5.478911 21 C 8.372712 6.360323 6.527319 6.144204 6.769033 22 C 9.256055 7.441143 7.598466 7.344074 7.883139 23 C 9.257060 7.635330 7.636889 7.540430 7.922619 24 C 8.374782 6.804544 6.617282 6.602956 6.862157 25 C 7.393713 5.607253 5.359712 5.239839 5.551394 26 C 3.205040 2.505160 1.524030 2.531368 3.009603 27 C 3.569668 3.563509 2.535949 3.625588 3.681193 28 C 4.204108 4.693593 3.806597 4.771751 4.692902 29 C 4.523414 5.049163 4.346903 5.122646 5.146823 30 C 4.235858 4.365415 3.842879 4.415227 4.688503 31 C 3.582363 3.090259 2.554043 3.111856 3.648934 32 H 3.129744 4.454817 5.178717 6.607734 7.554657 33 H 1.081590 2.861298 3.526452 4.816833 5.837203 34 H 4.286254 2.623745 1.931511 2.535160 3.104355 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138270 5.720027 5.871749 4.950027 5.679501 37 H 8.608134 6.503338 6.806547 6.303173 7.046142 38 H 10.094325 8.299876 8.557977 8.275947 8.865306 39 H 8.629187 7.271596 6.968794 7.084551 7.205244 40 H 6.840880 5.127863 4.648344 4.614641 4.772314 41 H 3.862408 3.811515 2.736677 3.877046 3.824735 42 H 5.346663 6.093770 5.429759 6.175060 6.117198 43 H 4.899801 5.042319 4.687669 5.084945 5.405498 44 H 2.747931 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982372 4.193078 2.765703 2.163124 1.091755 47 H 6.787216 4.713365 3.502532 2.171118 1.092226 48 H 5.787528 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763762 10.335503 6.785590 27 C 4.890113 7.258676 6.596397 10.621768 7.433171 28 C 6.140460 8.542988 7.946293 11.971169 8.814871 29 C 6.575292 8.973359 8.565770 12.989018 9.583415 30 C 5.852854 8.173779 7.947287 12.763687 9.096321 31 C 4.503861 6.807995 6.584598 11.500513 7.753972 32 H 6.773956 7.998819 7.095086 8.946424 7.191460 33 H 5.693389 7.603792 7.196348 11.290255 8.066541 34 H 2.520433 4.276877 3.260451 7.141404 3.854668 35 H 2.120298 4.255844 4.327321 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817413 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184770 5.878037 4.636286 2.673148 3.405366 40 H 3.773060 4.023580 2.683425 4.600161 2.149240 41 H 4.929687 7.190509 6.351823 9.893569 7.003711 42 H 7.640947 10.040320 9.644300 14.015374 10.657398 43 H 6.484591 8.710030 8.627453 13.633676 9.850298 44 H 3.350850 5.077148 4.945557 9.820716 6.065262 45 H 2.564658 3.917627 3.498754 8.054206 4.423635 46 H 2.756094 4.794455 4.178838 8.560493 5.074239 47 H 2.696592 4.495729 4.397930 9.428055 5.583089 48 H 3.437422 5.712133 5.401736 10.235163 6.524641 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042889 9.093788 9.061959 7.971365 6.754731 27 C 8.751024 9.672305 9.444915 8.241367 7.146402 28 C 10.132825 11.058621 10.814646 9.593382 8.518181 29 C 10.859756 11.884549 11.769893 10.607424 9.452317 30 C 10.304331 11.425937 11.472129 10.405697 9.165782 31 C 8.940045 10.082327 10.183053 9.164754 7.896092 32 H 7.982296 8.432870 8.146337 7.365761 6.854299 33 H 9.077823 10.047906 10.109716 9.213175 8.150519 34 H 5.174317 6.057493 5.889046 4.773840 3.597138 35 H 6.796319 8.068479 8.396098 7.547152 6.170820 36 H 2.925988 4.245393 5.259718 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343124 9.149835 8.788601 7.530013 6.536117 42 H 11.939417 12.954795 12.814473 11.632909 10.497721 43 H 11.007511 12.181125 12.313527 11.296711 10.024920 44 H 7.008689 8.169668 8.492690 7.736792 6.502450 45 H 5.355991 6.449634 6.740551 6.029456 4.845833 46 H 6.431655 7.417007 7.286533 6.129599 4.898079 47 H 6.784144 7.936645 8.077187 7.109218 5.797271 48 H 7.829244 8.930223 8.921013 7.809519 6.527321 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554545 5.485317 6.280362 7.059672 7.113787 33 H 3.026880 3.487297 3.855209 3.856303 3.435119 34 H 3.200808 3.615166 5.001464 5.883197 5.640055 35 H 2.739972 4.020299 4.968256 5.018363 4.062291 36 H 7.287994 8.332391 9.610022 10.006613 9.160413 37 H 8.325713 9.172170 10.535249 11.145494 10.466499 38 H 10.066368 10.689633 12.075829 12.870024 12.364826 39 H 8.212250 8.300857 9.605834 10.714758 10.652798 40 H 5.947428 6.223844 7.576548 8.563060 8.369570 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950439 4.019820 45 H 3.456556 4.470871 5.687097 6.109395 5.412459 46 H 3.350328 3.701522 4.811677 5.527909 5.299261 47 H 4.010483 4.736436 5.665499 5.999403 5.443906 48 H 2.669621 3.181071 3.946569 4.291783 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409397 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436318 4.886848 4.869240 0.000000 35 H 2.792343 7.124761 4.744673 3.536192 0.000000 36 H 7.799156 8.818200 8.532606 5.316179 5.198979 37 H 9.084515 8.445285 9.245007 5.701579 6.801165 38 H 11.008114 9.197426 10.888863 7.080189 8.937885 39 H 9.483501 7.405293 9.496150 5.052344 8.091736 40 H 7.155473 6.468751 7.561465 2.809098 5.629089 41 H 3.371487 5.128935 4.060106 3.180574 4.515075 42 H 3.388359 7.822327 4.617699 6.935594 6.025902 43 H 2.133850 7.911374 3.967267 6.558013 4.529556 44 H 2.788529 5.163078 2.713083 3.618784 2.592108 45 H 4.095024 4.590955 3.806556 2.511058 3.091582 46 H 4.293510 7.293230 6.157307 2.655534 3.062373 47 H 4.447102 8.529562 6.765453 3.931334 2.517696 48 H 3.119444 7.773443 5.643897 3.749566 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289446 4.958238 4.298490 0.000000 40 H 4.747397 4.295794 4.958644 2.481677 0.000000 41 H 8.267229 8.877222 10.190181 7.484678 5.566172 42 H 11.068924 12.228627 13.944415 11.701688 9.589301 43 H 9.644344 11.083468 13.086460 11.598465 9.273431 44 H 5.964869 7.004237 8.971387 8.267030 6.075225 45 H 4.825009 5.460587 7.270232 6.604261 4.538329 46 H 5.807133 6.867421 8.445330 6.357590 4.010978 47 H 5.388792 6.974139 8.871877 7.525332 5.128711 48 H 6.710647 8.108240 9.922749 8.076010 5.683259 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467861 5.947210 4.492623 0.000000 45 H 4.550985 7.164391 6.059838 1.779223 0.000000 46 H 3.530338 6.492397 6.135802 4.755697 4.369865 47 H 4.901910 6.921631 6.028565 4.926375 4.844848 48 H 3.519748 5.195815 4.634685 4.446658 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924183361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000048 -0.000014 0.000011 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1454 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2415 613. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000079 -0.000004262 -0.000002076 2 9 -0.000001090 -0.000001863 -0.000000446 3 9 0.000001965 0.000004336 0.000001512 4 8 0.000000765 0.000001208 0.000000496 5 7 -0.000003072 0.000001218 0.000001468 6 7 -0.000002820 0.000001918 0.000001756 7 7 -0.000003859 0.000002885 0.000002640 8 7 0.000000654 -0.000001374 -0.000000950 9 7 0.000001130 0.000001524 0.000000301 10 6 -0.000003823 0.000003456 0.000003027 11 6 -0.000003473 0.000001817 0.000002063 12 6 -0.000001992 -0.000000489 0.000000369 13 6 -0.000000002 0.000000223 -0.000000089 14 6 0.000000952 -0.000001626 -0.000001043 15 6 0.000002948 -0.000001151 -0.000001464 16 6 0.000000624 -0.000002227 -0.000001245 17 6 0.000000050 -0.000003872 -0.000001864 18 6 0.000000436 -0.000002248 -0.000001210 19 6 0.000001226 0.000000870 0.000000285 20 6 0.000000635 -0.000001454 -0.000000910 21 6 -0.000000110 -0.000002255 -0.000001158 22 6 0.000000022 -0.000001473 -0.000000772 23 6 0.000000812 0.000000118 -0.000000297 24 6 0.000001601 0.000000924 -0.000000036 25 6 0.000001325 0.000000214 -0.000000316 26 6 0.000000134 0.000000607 0.000000267 27 6 0.000001062 0.000002244 0.000000725 28 6 0.000001092 0.000002820 0.000001055 29 6 0.000000662 0.000001858 0.000000733 30 6 -0.000000188 0.000000259 0.000000179 31 6 -0.000000435 -0.000000318 0.000000059 32 1 -0.000004041 0.000004183 0.000003314 33 1 -0.000003509 0.000001333 0.000001710 34 1 0.000000689 0.000000847 0.000000247 35 1 0.000000291 -0.000002387 -0.000001345 36 1 -0.000000285 -0.000004843 -0.000002321 37 1 -0.000000907 -0.000003434 -0.000001405 38 1 -0.000000563 -0.000002087 -0.000000861 39 1 0.000002310 0.000002119 0.000000335 40 1 0.000002036 0.000000743 -0.000000278 41 1 0.000001497 0.000003049 0.000000996 42 1 0.000000725 0.000002358 0.000000941 43 1 -0.000000716 -0.000000517 -0.000000044 44 1 -0.000002608 -0.000001208 0.000000138 45 1 -0.000002108 -0.000000858 0.000000217 46 1 0.000003356 -0.000000173 -0.000001186 47 1 0.000003421 -0.000002278 -0.000002183 48 1 0.000003105 -0.000000734 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001837 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 0.000000060 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -4.27D-11 DEPred=-2.32D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.46186192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 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2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.202087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963154 7.935206 6.652522 2 9 0 -2.032128 10.792567 2.892824 3 9 0 2.331536 9.568307 -0.072461 4 8 0 1.107687 8.410901 4.417659 5 7 0 1.139589 11.153875 5.063906 6 7 0 2.169576 10.877944 5.888382 7 7 0 2.735986 12.511856 4.433110 8 7 0 -0.479088 7.355686 6.488461 9 7 0 3.707046 4.240128 12.055721 10 6 0 3.099820 11.716747 5.474183 11 6 0 1.497556 12.123468 4.200592 12 6 0 -0.086627 10.387397 5.130820 13 6 0 -0.046796 9.169967 4.171861 14 6 0 -1.327756 8.298846 4.358227 15 6 0 -1.293944 7.069431 3.440523 16 6 0 -1.458090 7.853057 5.791287 17 6 0 -2.195121 7.250831 8.028191 18 6 0 -0.874513 7.014114 7.766945 19 6 0 2.935987 4.712616 11.333145 20 6 0 0.108777 6.431314 8.698234 21 6 0 -0.140773 6.387430 10.075640 22 6 0 0.780817 5.822358 10.942781 23 6 0 1.975717 5.298429 10.436271 24 6 0 2.241146 5.346099 9.063885 25 6 0 1.310398 5.910234 8.204076 26 6 0 0.049445 9.668487 2.734891 27 6 0 1.164456 9.370398 1.952912 28 6 0 1.249243 9.868021 0.661423 29 6 0 0.262429 10.663471 0.101310 30 6 0 -0.854620 10.967645 0.872848 31 6 0 -0.938854 10.468361 2.161504 32 1 0 4.072590 11.761396 5.942258 33 1 0 0.829900 12.506532 3.440767 34 1 0 1.008738 8.009128 5.298376 35 1 0 -2.196729 8.914564 4.111024 36 1 0 -2.751917 7.043194 8.929646 37 1 0 -1.053413 6.814264 10.477931 38 1 0 0.587617 5.791359 12.009054 39 1 0 3.170251 4.940151 8.680021 40 1 0 1.505426 5.945584 7.138533 41 1 0 1.961436 8.760585 2.358351 42 1 0 0.373062 11.032127 -0.911283 43 1 0 -1.659550 11.585380 0.492318 44 1 0 -0.930281 11.037356 4.891344 45 1 0 -0.179727 10.045067 6.163220 46 1 0 -0.401021 6.477163 3.649893 47 1 0 -2.177299 6.448388 3.604679 48 1 0 -1.274185 7.375584 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813175 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668260 4.225624 4.795682 0.000000 5 N 5.451241 3.860561 5.506090 2.818255 0.000000 6 N 5.965613 5.160908 6.105164 3.062178 1.347877 7 N 7.638829 5.297485 5.397057 4.412418 2.188721 8 N 2.556041 5.210825 7.472683 2.814170 4.367575 9 N 9.345574 12.642440 13.318196 9.082512 10.162540 10 C 7.242112 5.818455 5.997610 4.001682 2.080302 11 C 6.591770 3.992521 5.048104 3.739288 1.346685 12 C 4.074705 2.992953 5.795909 2.416924 1.447609 13 C 4.022867 2.865364 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438744 3.838876 15 C 3.721930 3.834923 5.632899 2.919275 5.023956 16 C 1.735999 4.167892 7.189359 2.963319 4.262912 17 C 1.717763 6.240389 9.564616 5.028940 5.927986 18 C 2.540231 6.274858 8.846408 4.134954 5.338600 19 C 8.191043 11.527662 12.410920 8.052574 9.166255 20 C 3.985398 7.570126 9.576350 4.820779 6.047603 21 C 4.698849 8.635700 10.918528 6.137250 7.033904 22 C 6.073530 9.870028 11.737649 7.027419 7.944492 23 C 6.757352 10.156377 11.348653 6.831153 7.990474 24 C 6.293082 9.273989 10.065189 5.680242 7.137473 25 C 4.977055 7.951041 9.106332 4.542178 6.114378 26 C 5.237160 2.370959 3.619282 2.352256 2.969698 27 C 6.417420 3.622727 2.345928 2.645531 3.586041 28 C 7.574519 4.074474 1.341556 4.031445 4.587734 29 C 7.795267 3.615827 2.347506 4.941599 5.063325 30 C 6.859025 2.344670 3.606016 4.790957 4.645052 31 C 5.539306 1.354691 4.061545 3.675828 3.635078 32 H 8.040268 6.892406 6.634587 4.726613 3.121391 33 H 6.752752 3.380699 4.819839 4.219677 2.135455 34 H 4.197035 4.772953 5.746889 0.973076 3.156190 35 H 2.829445 2.244550 6.199525 3.356616 4.129590 36 H 2.454710 7.142767 10.642162 6.093045 6.854594 37 H 4.420110 8.620825 11.417241 6.629216 7.276891 38 H 6.774696 10.722911 12.777700 8.047469 8.791834 39 H 7.120377 9.736897 9.936257 5.870946 7.470625 40 H 4.915589 7.350754 8.112029 3.693120 5.618204 41 H 6.585798 4.512556 2.588095 2.256527 3.704497 42 H 8.827933 4.507057 2.584959 5.983989 6.025386 43 H 7.278136 2.555346 4.507364 5.757015 5.377805 44 H 4.105808 2.295229 6.118572 3.357970 2.080316 45 H 3.526811 3.832185 6.739248 2.715681 2.044149 46 H 4.207873 4.675080 5.556794 2.570021 5.122943 47 H 3.481026 4.404510 6.601883 3.911973 5.939083 48 H 4.616977 3.535663 4.887086 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447675 6.414612 0.000000 9 N 9.190239 11.290202 7.630518 0.000000 10 C 1.319282 1.359561 5.732032 9.979239 0.000000 11 C 2.202630 1.318566 5.645636 11.346011 2.086793 12 C 2.430018 3.601010 3.344919 10.006754 3.469656 13 C 3.282672 4.356644 2.974076 10.027457 4.252449 14 C 4.607000 5.853978 2.479453 10.053549 5.703581 15 C 5.700241 6.844381 3.167942 10.355506 6.711072 16 C 4.724333 6.413994 1.300721 8.886790 5.983577 17 C 6.065088 8.057220 2.307928 7.753768 7.382665 18 C 5.265421 7.373963 1.381142 6.861435 6.570148 19 C 8.260998 10.415307 6.489955 1.157538 9.133024 20 C 5.649308 7.878230 2.466404 5.387166 6.875801 21 C 6.560149 8.810362 3.730929 4.830874 7.750901 22 C 7.282482 9.536660 4.876415 3.507835 8.368223 23 C 7.200824 9.415386 5.083658 2.596174 8.190283 24 C 6.378890 8.546169 4.250990 3.510431 7.362638 25 C 5.547861 7.735237 2.869656 4.834082 6.661076 26 C 3.987762 4.264528 4.440460 11.389601 4.582999 27 C 4.332538 4.299982 5.227954 11.612545 4.652993 28 C 5.402598 4.840030 6.576726 12.943880 5.477690 29 C 6.097001 5.319728 7.230974 14.001167 6.166681 30 C 5.857421 5.287012 6.687479 13.824794 6.113185 31 C 4.870290 4.779175 5.350018 12.580573 5.370587 32 H 2.098774 2.151100 6.358175 9.699357 1.080449 33 H 3.230766 2.148938 6.126426 12.281240 3.148186 34 H 3.150517 4.899657 2.014178 8.194385 4.260279 35 H 5.106709 6.113585 3.321535 10.946375 6.145231 36 H 6.940870 8.957799 3.350043 7.703748 8.247735 37 H 6.925685 9.130277 4.066799 5.637160 8.143781 38 H 8.114097 10.352560 5.836260 3.484155 9.172019 39 H 6.637166 8.692270 4.894427 3.489060 7.496973 40 H 5.131486 7.207602 2.519777 5.651058 6.214377 41 H 4.121608 4.356212 4.998770 10.840696 4.443335 42 H 7.034677 6.027897 8.306539 15.012992 6.976969 43 H 6.654336 5.975695 7.432196 14.712763 6.891142 44 H 3.260155 3.978145 4.038446 10.910335 4.128315 45 H 2.507677 4.192817 2.725466 9.139250 3.744959 46 H 5.566478 6.846296 2.972435 9.619694 6.560272 47 H 6.612987 7.848077 3.467465 10.531954 7.687564 48 H 6.029061 6.828487 4.172800 11.314954 6.890318 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333019 1.550266 0.000000 14 C 4.757623 2.549382 1.560270 0.000000 15 C 5.823527 3.914539 2.549997 1.534531 0.000000 16 C 5.431626 2.956350 2.519631 1.506444 2.483365 17 C 7.213110 4.762199 4.813487 3.913986 4.678859 18 C 6.667165 4.353040 4.272873 3.670875 4.347057 19 C 10.385717 8.933541 8.947008 8.926927 9.259610 20 C 7.386346 5.330593 5.292682 4.938316 5.478900 21 C 8.372720 6.360339 6.527323 6.144205 6.769025 22 C 9.256069 7.441164 7.598472 7.344074 7.883127 23 C 9.257078 7.635357 7.636897 7.540428 7.922602 24 C 8.374800 6.804572 6.617291 6.602953 6.862137 25 C 7.393726 5.607278 5.359719 5.239836 5.551375 26 C 3.205034 2.505160 1.524030 2.531367 3.009601 27 C 3.569653 3.563509 2.535950 3.625588 3.681191 28 C 4.204096 4.693593 3.806597 4.771750 4.692900 29 C 4.523411 5.049162 4.346903 5.122644 5.146821 30 C 4.235863 4.365412 3.842878 4.415225 4.688500 31 C 3.582368 3.090257 2.554042 3.111854 3.648932 32 H 3.129744 4.454817 5.178721 6.607734 7.554661 33 H 1.081590 2.861300 3.526437 4.816828 5.837189 34 H 4.286242 2.623750 1.931511 2.535157 3.104350 35 H 4.894163 2.767987 2.165905 1.093312 2.160812 36 H 8.138252 5.720012 5.871742 4.950027 5.679510 37 H 8.608140 6.503349 6.806550 6.303175 7.046139 38 H 10.094339 8.299896 8.557983 8.275948 8.865296 39 H 8.629208 7.271627 6.968805 7.084546 7.205220 40 H 6.840893 5.127889 4.648352 4.614636 4.772293 41 H 3.862385 3.811517 2.736678 3.877047 3.824735 42 H 5.346661 6.093768 5.429759 6.175059 6.117196 43 H 4.899812 5.042316 4.687668 5.084943 5.405495 44 H 2.747939 1.091580 2.187543 2.818091 4.240467 45 H 3.314354 1.091654 2.179216 2.761387 4.184372 46 H 5.982360 4.193080 2.765704 2.163124 1.091755 47 H 6.787210 4.713365 3.502533 2.171118 1.092226 48 H 5.787519 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861347 6.237159 5.763763 10.335509 6.785593 27 C 4.890112 7.258673 6.596397 10.621771 7.433172 28 C 6.140459 8.542985 7.946293 11.971172 8.814872 29 C 6.575291 8.973355 8.565769 12.989023 9.583417 30 C 5.852852 8.173773 7.947287 12.763694 9.096324 31 C 4.503859 6.807989 6.584598 11.500521 7.753975 32 H 6.773945 7.998781 7.095069 8.946442 7.191453 33 H 5.693388 7.603788 7.196353 11.290277 8.066552 34 H 2.520428 4.276869 3.260447 7.141408 3.854667 35 H 2.120299 4.255843 4.327322 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817415 2.737757 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671213 3.405930 39 H 6.184767 5.878038 4.636286 2.673148 3.405366 40 H 3.773057 4.023582 2.683425 4.600162 2.149239 41 H 4.929687 7.190508 6.351823 9.893570 7.003711 42 H 7.640946 10.040316 9.644300 14.015378 10.657399 43 H 6.484589 8.710024 8.627453 13.633685 9.850302 44 H 3.350856 5.077144 4.945570 9.820751 6.065285 45 H 2.564654 3.917611 3.498762 8.054243 4.423657 46 H 2.756093 4.794460 4.178831 8.560468 5.074224 47 H 2.696593 4.495741 4.397926 9.428032 5.583077 48 H 3.437422 5.712139 5.401732 10.235144 6.524631 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093793 9.061964 7.971371 6.754735 27 C 8.751025 9.672306 9.444918 8.241370 7.146404 28 C 10.132825 11.058623 10.814648 9.593384 8.518183 29 C 10.859759 11.884553 11.769896 10.607427 9.452318 30 C 10.304335 11.425943 11.472135 10.405701 9.165785 31 C 8.940049 10.082333 10.183060 9.164760 7.896096 32 H 7.982280 8.432862 8.146347 7.365784 6.854314 33 H 9.077839 10.047925 10.109734 9.213190 8.150530 34 H 5.174314 6.057492 5.889049 4.773846 3.597144 35 H 6.796323 8.068483 8.396100 7.547152 6.170819 36 H 2.925987 4.245393 5.259720 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149834 8.788602 7.530015 6.536119 42 H 11.939419 12.954798 12.814476 11.632911 10.497722 43 H 11.007517 12.181132 12.313534 11.296717 10.024923 44 H 7.008713 8.169697 8.492722 7.736824 6.502477 45 H 5.356011 6.449660 6.740585 6.029492 4.845865 46 H 6.431641 7.416989 7.286511 6.129573 4.898056 47 H 6.784135 7.936631 8.077166 7.109193 5.797249 48 H 7.829236 8.930211 8.920996 7.809499 6.527304 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554563 5.485344 6.280396 7.059706 7.113814 33 H 3.026858 3.487259 3.855171 3.856277 3.435111 34 H 3.200808 3.615168 5.001467 5.883198 5.640056 35 H 2.739971 4.020299 4.968255 5.018361 4.062288 36 H 7.287988 8.332387 9.610018 10.006608 9.160406 37 H 8.325716 9.172171 10.535250 11.145497 10.466504 38 H 10.066373 10.689634 12.075830 12.870027 12.364832 39 H 8.212256 8.300861 9.605836 10.714761 10.652803 40 H 5.947432 6.223847 7.576549 8.563061 8.369571 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975055 4.899991 4.950432 4.019813 45 H 3.456556 4.470873 5.687098 6.109393 5.412455 46 H 3.350327 3.701523 4.811678 5.527909 5.299260 47 H 4.010481 4.736434 5.665496 5.999400 5.443902 48 H 2.669618 3.181067 3.946565 4.291779 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409416 0.000000 33 H 2.986494 4.162658 0.000000 34 H 4.436317 4.886849 4.869224 0.000000 35 H 2.792340 7.124762 4.744678 3.536190 0.000000 36 H 7.799148 8.818152 8.532600 5.316170 5.198978 37 H 9.084520 8.445256 9.245024 5.701574 6.801171 38 H 11.008121 9.197413 10.888884 7.080187 8.937890 39 H 9.483507 7.405332 9.496164 5.052353 8.091734 40 H 7.155476 6.468777 7.561471 2.809108 5.629085 41 H 3.371488 5.128959 4.060063 3.180577 4.515076 42 H 3.388359 7.822364 4.617674 6.935595 6.025900 43 H 2.133850 7.911401 3.967271 6.558013 4.529553 44 H 2.788523 5.163078 2.713096 3.618789 2.592111 45 H 4.095020 4.590949 3.806562 2.511066 3.091576 46 H 4.293510 7.293233 6.157288 2.655529 3.062374 47 H 4.447098 8.529563 6.765444 3.931330 2.517695 48 H 3.119441 7.773451 5.643879 3.749561 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267227 8.877221 10.190180 7.484682 5.566176 42 H 11.068919 12.228630 13.944419 11.701690 9.589302 43 H 9.644336 11.083475 13.086469 11.598471 9.273432 44 H 5.964861 7.004257 8.971416 8.267063 6.075251 45 H 4.824988 5.460599 7.270256 6.604302 4.538363 46 H 5.807142 6.867413 8.445314 6.357561 4.010951 47 H 5.388808 6.974136 8.871864 7.525302 5.128684 48 H 6.710656 8.108237 9.922739 8.075985 5.683238 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947203 4.492616 0.000000 45 H 4.550989 7.164389 6.059833 1.779224 0.000000 46 H 3.530340 6.492398 6.135801 4.755700 4.369866 47 H 4.901910 6.921627 6.028561 4.926378 4.844846 48 H 3.519746 5.195812 4.634682 4.446658 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923938416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000031 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2366. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3582 3416. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2822 1529. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000018 -0.000004306 -0.000002134 2 9 -0.000001185 -0.000001797 -0.000000590 3 9 0.000001925 0.000004324 0.000001540 4 8 0.000000732 0.000001327 0.000000312 5 7 -0.000002637 0.000001175 0.000001366 6 7 -0.000003082 0.000001889 0.000001862 7 7 -0.000004329 0.000003461 0.000002960 8 7 0.000000857 -0.000001166 -0.000000899 9 7 0.000001228 0.000001580 0.000000418 10 6 -0.000003588 0.000002954 0.000002608 11 6 -0.000003522 0.000001710 0.000001962 12 6 -0.000001910 -0.000000259 0.000000469 13 6 -0.000000078 -0.000000120 0.000000089 14 6 0.000000879 -0.000001477 -0.000000995 15 6 0.000002773 -0.000001146 -0.000001428 16 6 0.000000509 -0.000002225 -0.000001328 17 6 -0.000000106 -0.000003926 -0.000001961 18 6 0.000000408 -0.000002228 -0.000001228 19 6 0.000000763 0.000000996 -0.000000195 20 6 0.000000533 -0.000001423 -0.000000864 21 6 -0.000000179 -0.000002254 -0.000000866 22 6 0.000000207 -0.000001568 -0.000000797 23 6 0.000001035 0.000000055 -0.000000142 24 6 0.000001619 0.000000893 0.000000206 25 6 0.000001663 0.000000039 -0.000000425 26 6 0.000000247 0.000000691 0.000000254 27 6 0.000001037 0.000002188 0.000000815 28 6 0.000001270 0.000002803 0.000000932 29 6 0.000000522 0.000001882 0.000000748 30 6 -0.000000216 0.000000288 0.000000281 31 6 -0.000000382 -0.000000202 -0.000000142 32 1 -0.000003980 0.000004156 0.000003322 33 1 -0.000003435 0.000001326 0.000001804 34 1 0.000000682 0.000000835 0.000000190 35 1 0.000000352 -0.000002483 -0.000001290 36 1 -0.000000264 -0.000004878 -0.000002299 37 1 -0.000000904 -0.000003434 -0.000001434 38 1 -0.000000602 -0.000002069 -0.000000886 39 1 0.000002276 0.000002175 0.000000311 40 1 0.000002026 0.000000769 -0.000000305 41 1 0.000001507 0.000002983 0.000001039 42 1 0.000000748 0.000002360 0.000000937 43 1 -0.000000684 -0.000000515 -0.000000012 44 1 -0.000002599 -0.000001297 0.000000210 45 1 -0.000002201 -0.000000868 0.000000296 46 1 0.000003459 -0.000000216 -0.000001158 47 1 0.000003512 -0.000002234 -0.000002203 48 1 0.000003092 -0.000000769 -0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004878 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000093 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= 4.50D-11 DEPred=-1.20D-11 R=-3.75D+00 Trust test=-3.75D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.94470744D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26897 0.73103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58298 0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13488 -0.00000 -0.00000 0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 -0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 -0.00000 0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 -0.00000 0.00000 -0.00000 0.02456 D103 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 -0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 -0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 -0.00000 0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D110 0.00198 0.00000 -0.00000 0.00000 0.00000 0.00198 D111 0.00904 -0.00000 -0.00000 0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 -0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 -0.00000 0.00000 -0.01023 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.711482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963164 7.935177 6.652510 2 9 0 -2.032122 10.792578 2.892834 3 9 0 2.331530 9.568307 -0.072465 4 8 0 1.107684 8.410887 4.417651 5 7 0 1.139599 11.153862 5.063906 6 7 0 2.169596 10.877917 5.888365 7 7 0 2.735988 12.511853 4.433112 8 7 0 -0.479089 7.355688 6.488460 9 7 0 3.707052 4.240164 12.055735 10 6 0 3.099835 11.716726 5.474167 11 6 0 1.497555 12.123469 4.200604 12 6 0 -0.086618 10.387386 5.130826 13 6 0 -0.046796 9.169961 4.171860 14 6 0 -1.327760 8.298845 4.358225 15 6 0 -1.293956 7.069434 3.440516 16 6 0 -1.458094 7.853051 5.791283 17 6 0 -2.195130 7.250805 8.028180 18 6 0 -0.874518 7.014105 7.766940 19 6 0 2.935990 4.712645 11.333155 20 6 0 0.108775 6.431314 8.698233 21 6 0 -0.140780 6.387428 10.075638 22 6 0 0.780813 5.822366 10.942783 23 6 0 1.975719 5.298447 10.436277 24 6 0 2.241152 5.346119 9.063892 25 6 0 1.310402 5.910245 8.204080 26 6 0 0.049445 9.668487 2.734892 27 6 0 1.164453 9.370396 1.952910 28 6 0 1.249240 9.868024 0.661423 29 6 0 0.262429 10.663482 0.101315 30 6 0 -0.854617 10.967659 0.872857 31 6 0 -0.938851 10.468369 2.161510 32 1 0 4.072612 11.761367 5.942229 33 1 0 0.829890 12.506545 3.440793 34 1 0 1.008737 8.009116 5.298370 35 1 0 -2.196730 8.914568 4.111027 36 1 0 -2.751928 7.043156 8.929631 37 1 0 -1.053425 6.814255 10.477925 38 1 0 0.587609 5.791365 12.009056 39 1 0 3.170262 4.940180 8.680031 40 1 0 1.505434 5.945596 7.138537 41 1 0 1.961430 8.760577 2.358345 42 1 0 0.373062 11.032141 -0.911277 43 1 0 -1.659545 11.585399 0.492331 44 1 0 -0.930271 11.037348 4.891357 45 1 0 -0.179714 10.045052 6.163225 46 1 0 -0.401035 6.477161 3.649880 47 1 0 -2.177313 6.448394 3.604671 48 1 0 -1.274198 7.375592 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813185 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668265 4.225625 4.795681 0.000000 5 N 5.451263 3.860557 5.506087 2.818258 0.000000 6 N 5.965641 5.160904 6.105145 3.062172 1.347877 7 N 7.638850 5.297475 5.397061 4.412430 2.188721 8 N 2.556041 5.210821 7.472684 2.814169 4.367566 9 N 9.345573 12.642429 13.318198 9.082509 10.162514 10 C 7.242139 5.818447 5.997593 4.001683 2.080302 11 C 6.591787 3.992513 5.048116 3.739302 1.346685 12 C 4.074724 2.992954 5.795909 2.416925 1.447609 13 C 4.022874 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721918 3.834925 5.632899 2.919274 5.023956 16 C 1.735999 4.167894 7.189360 2.963320 4.262915 17 C 1.717763 6.240393 9.564618 5.028945 5.928000 18 C 2.540231 6.274856 8.846409 4.134956 5.338600 19 C 8.191042 11.527652 12.410922 8.052571 9.166231 20 C 3.985398 7.570121 9.576352 4.820780 6.047594 21 C 4.698849 8.635693 10.918530 6.137253 7.033898 22 C 6.073530 9.870020 11.737652 7.027420 7.944480 23 C 6.757352 10.156368 11.348655 6.831152 7.990454 24 C 6.293083 9.273982 10.065190 5.680238 7.137449 25 C 4.977056 7.951036 9.106333 4.542174 6.114359 26 C 5.237166 2.370959 3.619282 2.352255 2.969694 27 C 6.417423 3.622727 2.345928 2.645530 3.586038 28 C 7.574522 4.074474 1.341556 4.031444 4.587730 29 C 7.795271 3.615827 2.347506 4.941598 5.063320 30 C 6.859031 2.344670 3.606016 4.790957 4.645047 31 C 5.539313 1.354691 4.061545 3.675828 3.635073 32 H 8.040297 6.892398 6.634563 4.726611 3.121391 33 H 6.752762 3.380689 4.819870 4.219696 2.135455 34 H 4.197042 4.772954 5.746888 0.973076 3.156188 35 H 2.829447 2.244551 6.199525 3.356615 4.129590 36 H 2.454710 7.142773 10.642164 6.093050 6.854612 37 H 4.420110 8.620819 11.417244 6.629220 7.276892 38 H 6.774695 10.722902 12.777703 8.047472 8.791824 39 H 7.120377 9.736890 9.936258 5.870939 7.470596 40 H 4.915590 7.350750 8.112029 3.693113 5.618181 41 H 6.585801 4.512556 2.588095 2.256525 3.704495 42 H 8.827937 4.507056 2.584959 5.983988 6.025380 43 H 7.278142 2.555346 4.507364 5.757015 5.377800 44 H 4.105823 2.295231 6.118575 3.357970 2.080315 45 H 3.526836 3.832189 6.739247 2.715680 2.044149 46 H 4.207862 4.675082 5.556793 2.570019 5.122944 47 H 3.481007 4.404512 6.601883 3.911971 5.939083 48 H 4.616967 3.535665 4.887086 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447668 6.414610 0.000000 9 N 9.190211 11.290181 7.630519 0.000000 10 C 1.319282 1.359562 5.732028 9.979215 0.000000 11 C 2.202630 1.318566 5.645631 11.345988 2.086793 12 C 2.430018 3.601009 3.344906 10.006729 3.469656 13 C 3.282666 4.356648 2.974071 10.027449 4.252447 14 C 4.606999 5.853981 2.479453 10.053551 5.703581 15 C 5.700237 6.844386 3.167951 10.355522 6.711070 16 C 4.724339 6.414000 1.300721 8.886790 5.983584 17 C 6.065112 8.057237 2.307928 7.753767 7.382689 18 C 5.265427 7.373968 1.381142 6.861435 6.570155 19 C 8.260974 10.415289 6.489955 1.157538 9.133003 20 C 5.649303 7.878227 2.466404 5.387165 6.875800 21 C 6.560151 8.810362 3.730928 4.830874 7.750906 22 C 7.282476 9.536654 4.876414 3.507834 8.368220 23 C 7.200804 9.415372 5.083659 2.596174 8.190268 24 C 6.378862 8.546153 4.250992 3.510431 7.362615 25 C 5.547839 7.735226 2.869658 4.834082 6.661060 26 C 3.987751 4.264527 4.440457 11.389595 4.582990 27 C 4.332522 4.299986 5.227954 11.612543 4.652980 28 C 5.402580 4.840030 6.576726 12.943879 5.477674 29 C 6.096985 5.319721 7.230973 14.001164 6.166664 30 C 5.857409 5.287002 6.687477 13.824788 6.113170 31 C 4.870280 4.779168 5.350015 12.580565 5.370575 32 H 2.098774 2.151100 6.358173 9.699333 1.080449 33 H 3.230766 2.148938 6.126421 12.281219 3.148186 34 H 3.150509 4.899664 2.014178 8.194381 4.260278 35 H 5.106709 6.113584 3.321534 10.946373 6.145230 36 H 6.940900 8.957821 3.350043 7.703747 8.247765 37 H 6.925697 9.130282 4.066798 5.637160 8.143795 38 H 8.114096 10.352556 5.836259 3.484154 9.172020 39 H 6.637127 8.692247 4.894429 3.489060 7.496940 40 H 5.131455 7.207587 2.519780 5.651058 6.214353 41 H 4.121590 4.356222 4.998770 10.840696 4.443325 42 H 7.034661 6.027890 8.306538 15.012989 6.976951 43 H 6.654325 5.975682 7.432193 14.712754 6.891127 44 H 3.260157 3.978141 4.038431 10.910306 4.128315 45 H 2.507682 4.192817 2.725450 9.139220 3.744962 46 H 5.566472 6.846303 2.972447 9.619715 6.560271 47 H 6.612984 7.848081 3.467476 10.531976 7.687564 48 H 6.029054 6.828490 4.172808 11.314971 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333026 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823533 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956350 2.519632 1.506445 2.483365 17 C 7.213121 4.762208 4.813491 3.913986 4.678854 18 C 6.667165 4.353035 4.272872 3.670875 4.347061 19 C 10.385697 8.933518 8.947001 8.926928 9.259625 20 C 7.386340 5.330580 5.292678 4.938317 5.478909 21 C 8.372714 6.360328 6.527320 6.144204 6.769032 22 C 9.256057 7.441148 7.598468 7.344074 7.883137 23 C 9.257062 7.635336 7.636891 7.540430 7.922616 24 C 8.374782 6.804550 6.617284 6.602956 6.862154 25 C 7.393713 5.607258 5.359713 5.239838 5.551391 26 C 3.205038 2.505160 1.524030 2.531367 3.009602 27 C 3.569664 3.563509 2.535950 3.625588 3.681191 28 C 4.204105 4.693593 3.806597 4.771750 4.692900 29 C 4.523413 5.049162 4.346903 5.122645 5.146822 30 C 4.235860 4.365413 3.842879 4.415226 4.688501 31 C 3.582365 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178717 6.607733 7.554658 33 H 1.081590 2.861299 3.526448 4.816832 5.837199 34 H 4.286249 2.623746 1.931511 2.535160 3.104355 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138267 5.720024 5.871747 4.950027 5.679504 37 H 8.608137 6.503342 6.806549 6.303174 7.046141 38 H 10.094328 8.299882 8.557979 8.275947 8.865304 39 H 8.629187 7.271601 6.968796 7.084550 7.205240 40 H 6.840879 5.127868 4.648345 4.614640 4.772311 41 H 3.862401 3.811516 2.736678 3.877046 3.824735 42 H 5.346663 6.093769 5.429759 6.175059 6.117197 43 H 4.899805 5.042317 4.687669 5.084944 5.405496 44 H 2.747934 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184373 46 H 5.982369 4.193079 2.765704 2.163124 1.091755 47 H 6.787214 4.713365 3.502532 2.171118 1.092226 48 H 5.787525 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237162 5.763762 10.335504 6.785591 27 C 4.890112 7.258676 6.596398 10.621770 7.433172 28 C 6.140460 8.542988 7.946294 11.971171 8.814872 29 C 6.575291 8.973357 8.565769 12.989019 9.583416 30 C 5.852852 8.173777 7.947287 12.763688 9.096321 31 C 4.503860 6.807993 6.584597 11.500514 7.753972 32 H 6.773952 7.998809 7.095080 8.946422 7.191455 33 H 5.693389 7.603793 7.196350 11.290258 8.066543 34 H 2.520432 4.276875 3.260450 7.141405 3.854668 35 H 2.120298 4.255843 4.327322 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934539 37 H 4.817413 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023581 2.683425 4.600161 2.149240 41 H 4.929687 7.190510 6.351824 9.893571 7.003712 42 H 7.640946 10.040319 9.644300 14.015376 10.657399 43 H 6.484589 8.710027 8.627452 13.633678 9.850299 44 H 3.350853 5.077148 4.945561 9.820724 6.065268 45 H 2.564657 3.917624 3.498756 8.054214 4.423641 46 H 2.756094 4.794456 4.178837 8.560489 5.074236 47 H 2.696592 4.495733 4.397930 9.428052 5.583088 48 H 3.437422 5.712135 5.401736 10.235159 6.524639 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093790 9.061960 7.971366 6.754732 27 C 8.751026 9.672307 9.444917 8.241368 7.146403 28 C 10.132826 11.058623 10.814647 9.593383 8.518182 29 C 10.859757 11.884551 11.769894 10.607425 9.452317 30 C 10.304332 11.425938 11.472130 10.405698 9.165782 31 C 8.940045 10.082328 10.183054 9.164755 7.896092 32 H 7.982290 8.432865 8.146334 7.365760 6.854297 33 H 9.077828 10.047911 10.109718 9.213175 8.150519 34 H 5.174317 6.057493 5.889047 4.773841 3.597139 35 H 6.796320 8.068480 8.396098 7.547152 6.170820 36 H 2.925987 4.245393 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343125 9.149837 8.788603 7.530015 6.536119 42 H 11.939418 12.954796 12.814474 11.632910 10.497721 43 H 11.007512 12.181126 12.313528 11.296712 10.024920 44 H 7.008696 8.169676 8.492697 7.736799 6.502456 45 H 5.355997 6.449640 6.740558 6.029463 4.845839 46 H 6.431652 7.417004 7.286529 6.129594 4.898075 47 H 6.784143 7.936643 8.077184 7.109215 5.797269 48 H 7.829243 8.930220 8.921010 7.809516 6.527318 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554551 5.485326 6.280374 7.059683 7.113796 33 H 3.026874 3.487286 3.855198 3.856295 3.435117 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287993 8.332390 9.610021 10.006611 9.160410 37 H 8.325715 9.172172 10.535251 11.145495 10.466500 38 H 10.066370 10.689634 12.075830 12.870025 12.364827 39 H 8.212251 8.300859 9.605835 10.714759 10.652799 40 H 5.947428 6.223845 7.576548 8.563060 8.369569 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019816 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350328 3.701523 4.811677 5.527909 5.299261 47 H 4.010482 4.736435 5.665497 5.999401 5.443904 48 H 2.669619 3.181068 3.946566 4.291780 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409403 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886846 4.869234 0.000000 35 H 2.792341 7.124761 4.744675 3.536192 0.000000 36 H 7.799153 8.818187 8.532607 5.316177 5.198979 37 H 9.084516 8.445278 9.245014 5.701579 6.801166 38 H 11.008115 9.197421 10.888869 7.080189 8.937886 39 H 9.483502 7.405294 9.496149 5.052346 8.091735 40 H 7.155473 6.468751 7.561463 2.809099 5.629088 41 H 3.371488 5.128943 4.060093 3.180576 4.515075 42 H 3.388359 7.822339 4.617691 6.935595 6.025901 43 H 2.133850 7.911383 3.967269 6.558013 4.529554 44 H 2.788526 5.163078 2.713087 3.618785 2.592109 45 H 4.095022 4.590953 3.806558 2.511060 3.091580 46 H 4.293510 7.293230 6.157302 2.655534 3.062373 47 H 4.447100 8.529562 6.765451 3.931334 2.517695 48 H 3.119443 7.773444 5.643891 3.749565 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267229 8.877224 10.190183 7.484680 5.566173 42 H 11.068922 12.228629 13.944417 11.701689 9.589302 43 H 9.644341 11.083469 13.086461 11.598466 9.273431 44 H 5.964869 7.004244 8.971395 8.267037 6.075230 45 H 4.825004 5.460592 7.270239 6.604269 4.538336 46 H 5.807135 6.867419 8.445327 6.357586 4.010973 47 H 5.388796 6.974138 8.871875 7.525328 5.128707 48 H 6.710650 8.108240 9.922747 8.076006 5.683256 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492620 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530339 6.492398 6.135801 4.755698 4.369866 47 H 4.901909 6.921628 6.028563 4.926376 4.844848 48 H 3.519746 5.195813 4.634684 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924756553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000023 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2579 2507. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2862 2406. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000042 -0.000004245 -0.000002103 2 9 -0.000001181 -0.000001817 -0.000000535 3 9 0.000001968 0.000004337 0.000001506 4 8 0.000000712 0.000001281 0.000000418 5 7 -0.000002936 0.000001053 0.000001476 6 7 -0.000002924 0.000002048 0.000001896 7 7 -0.000003977 0.000003118 0.000002867 8 7 0.000000728 -0.000001333 -0.000000919 9 7 0.000001186 0.000001527 0.000000363 10 6 -0.000003731 0.000003231 0.000002761 11 6 -0.000003465 0.000001781 0.000001936 12 6 -0.000001972 -0.000000427 0.000000416 13 6 -0.000000018 0.000000107 -0.000000040 14 6 0.000000930 -0.000001539 -0.000001018 15 6 0.000002851 -0.000001159 -0.000001465 16 6 0.000000560 -0.000002231 -0.000001278 17 6 0.000000022 -0.000003877 -0.000001903 18 6 0.000000436 -0.000002255 -0.000001192 19 6 0.000001099 0.000000879 0.000000142 20 6 0.000000609 -0.000001440 -0.000000907 21 6 -0.000000142 -0.000002237 -0.000001079 22 6 -0.000000002 -0.000001467 -0.000000747 23 6 0.000000890 0.000000099 -0.000000224 24 6 0.000001602 0.000000918 -0.000000065 25 6 0.000001421 0.000000160 -0.000000374 26 6 0.000000291 0.000000616 0.000000221 27 6 0.000000973 0.000002252 0.000000815 28 6 0.000001163 0.000002785 0.000001079 29 6 0.000000643 0.000001857 0.000000684 30 6 -0.000000247 0.000000295 0.000000207 31 6 -0.000000335 -0.000000334 0.000000054 32 1 -0.000004058 0.000004180 0.000003315 33 1 -0.000003490 0.000001323 0.000001700 34 1 0.000000692 0.000000849 0.000000193 35 1 0.000000318 -0.000002448 -0.000001313 36 1 -0.000000268 -0.000004846 -0.000002313 37 1 -0.000000894 -0.000003431 -0.000001413 38 1 -0.000000572 -0.000002084 -0.000000848 39 1 0.000002325 0.000002121 0.000000325 40 1 0.000002036 0.000000749 -0.000000263 41 1 0.000001490 0.000003042 0.000001005 42 1 0.000000730 0.000002363 0.000000924 43 1 -0.000000733 -0.000000504 -0.000000044 44 1 -0.000002593 -0.000001251 0.000000181 45 1 -0.000002153 -0.000000839 0.000000251 46 1 0.000003407 -0.000000189 -0.000001170 47 1 0.000003471 -0.000002255 -0.000002193 48 1 0.000003098 -0.000000763 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004846 RMS 0.000001836 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 0.000000023 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -5.91D-11 DEPred=-3.71D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.00712946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 -0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 -0.00000 0.00000 0.00000 0.00000 3.12153 D3 0.00741 -0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18403 -0.00000 0.00000 0.00001 0.00001 1.18404 D6 -0.93946 0.00000 0.00000 0.00001 0.00001 -0.93945 D7 -3.03588 0.00000 0.00000 0.00001 0.00001 -3.03587 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 0.00000 -0.00000 -0.00000 -0.00954 D11 3.13805 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0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01023 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000014 0.000004 NO Predicted change in Energy=-4.014201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963156 7.935202 6.652520 2 9 0 -2.032127 10.792569 2.892825 3 9 0 2.331536 9.568306 -0.072461 4 8 0 1.107686 8.410899 4.417658 5 7 0 1.139590 11.153873 5.063906 6 7 0 2.169579 10.877940 5.888379 7 7 0 2.735985 12.511856 4.433111 8 7 0 -0.479088 7.355687 6.488461 9 7 0 3.707048 4.240134 12.055723 10 6 0 3.099822 11.716744 5.474181 11 6 0 1.497555 12.123469 4.200594 12 6 0 -0.086626 10.387395 5.130821 13 6 0 -0.046796 9.169966 4.171861 14 6 0 -1.327757 8.298846 4.358227 15 6 0 -1.293946 7.069432 3.440522 16 6 0 -1.458091 7.853056 5.791286 17 6 0 -2.195122 7.250827 8.028189 18 6 0 -0.874514 7.014112 7.766944 19 6 0 2.935988 4.712621 11.333146 20 6 0 0.108777 6.431314 8.698234 21 6 0 -0.140774 6.387429 10.075639 22 6 0 0.780817 5.822360 10.942781 23 6 0 1.975718 5.298431 10.436272 24 6 0 2.241147 5.346102 9.063885 25 6 0 1.310398 5.910235 8.204076 26 6 0 0.049445 9.668487 2.734891 27 6 0 1.164456 9.370397 1.952912 28 6 0 1.249243 9.868021 0.661423 29 6 0 0.262429 10.663472 0.101311 30 6 0 -0.854619 10.967647 0.872849 31 6 0 -0.938854 10.468362 2.161504 32 1 0 4.072594 11.761391 5.942253 33 1 0 0.829898 12.506535 3.440772 34 1 0 1.008737 8.009126 5.298376 35 1 0 -2.196730 8.914565 4.111025 36 1 0 -2.751919 7.043188 8.929644 37 1 0 -1.053414 6.814263 10.477930 38 1 0 0.587617 5.791360 12.009054 39 1 0 3.170252 4.940155 8.680022 40 1 0 1.505427 5.945585 7.138533 41 1 0 1.961435 8.760584 2.358351 42 1 0 0.373063 11.032128 -0.911283 43 1 0 -1.659549 11.585382 0.492319 44 1 0 -0.930279 11.037355 4.891346 45 1 0 -0.179725 10.045065 6.163221 46 1 0 -0.401024 6.477163 3.649891 47 1 0 -2.177302 6.448389 3.604678 48 1 0 -1.274187 7.375586 2.392159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813177 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668261 4.225624 4.795682 0.000000 5 N 5.451245 3.860560 5.506090 2.818256 0.000000 6 N 5.965617 5.160908 6.105161 3.062177 1.347877 7 N 7.638833 5.297483 5.397059 4.412420 2.188721 8 N 2.556041 5.210824 7.472683 2.814170 4.367574 9 N 9.345574 12.642438 13.318194 9.082510 10.162536 10 C 7.242117 5.818453 5.997607 4.001682 2.080302 11 C 6.591773 3.992520 5.048107 3.739290 1.346685 12 C 4.074708 2.992953 5.795909 2.416924 1.447609 13 C 4.022868 2.865364 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884976 2.438744 3.838876 15 C 3.721928 3.834923 5.632898 2.919275 5.023956 16 C 1.735999 4.167893 7.189359 2.963319 4.262913 17 C 1.717763 6.240390 9.564616 5.028941 5.927989 18 C 2.540231 6.274858 8.846408 4.134955 5.338600 19 C 8.191043 11.527661 12.410919 8.052572 9.166250 20 C 3.985398 7.570125 9.576349 4.820779 6.047602 21 C 4.698849 8.635699 10.918527 6.137250 7.033903 22 C 6.073531 9.870027 11.737649 7.027418 7.944490 23 C 6.757352 10.156375 11.348652 6.831153 7.990471 24 C 6.293082 9.273988 10.065187 5.680241 7.137469 25 C 4.977055 7.951041 9.106331 4.542177 6.114375 26 C 5.237161 2.370959 3.619282 2.352255 2.969697 27 C 6.417420 3.622727 2.345928 2.645531 3.586041 28 C 7.574519 4.074474 1.341556 4.031444 4.587734 29 C 7.795268 3.615827 2.347506 4.941599 5.063325 30 C 6.859027 2.344670 3.606016 4.790957 4.645052 31 C 5.539307 1.354691 4.061545 3.675827 3.635078 32 H 8.040273 6.892405 6.634583 4.726613 3.121391 33 H 6.752753 3.380697 4.819845 4.219681 2.135455 34 H 4.197036 4.772954 5.746888 0.973076 3.156190 35 H 2.829445 2.244550 6.199526 3.356616 4.129590 36 H 2.454710 7.142769 10.642162 6.093045 6.854597 37 H 4.420111 8.620825 11.417241 6.629216 7.276891 38 H 6.774696 10.722910 12.777699 8.047469 8.791832 39 H 7.120377 9.736896 9.936256 5.870944 7.470621 40 H 4.915589 7.350753 8.112028 3.693119 5.618201 41 H 6.585799 4.512556 2.588095 2.256526 3.704497 42 H 8.827934 4.507057 2.584959 5.983989 6.025385 43 H 7.278138 2.555346 4.507364 5.757015 5.377805 44 H 4.105810 2.295229 6.118572 3.357970 2.080316 45 H 3.526815 3.832186 6.739248 2.715681 2.044149 46 H 4.207872 4.675080 5.556793 2.570020 5.122944 47 H 3.481023 4.404510 6.601882 3.911972 5.939083 48 H 4.616976 3.535663 4.887086 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447674 6.414612 0.000000 9 N 9.190234 11.290198 7.630518 0.000000 10 C 1.319282 1.359561 5.732032 9.979234 0.000000 11 C 2.202630 1.318567 5.645636 11.346007 2.086793 12 C 2.430018 3.601010 3.344917 10.006750 3.469656 13 C 3.282671 4.356645 2.974075 10.027455 4.252449 14 C 4.607000 5.853979 2.479453 10.053549 5.703581 15 C 5.700241 6.844382 3.167943 10.355508 6.711071 16 C 4.724335 6.413995 1.300721 8.886790 5.983579 17 C 6.065093 8.057223 2.307928 7.753768 7.382670 18 C 5.265422 7.373964 1.381142 6.861435 6.570149 19 C 8.260994 10.415304 6.489955 1.157538 9.133020 20 C 5.649307 7.878230 2.466404 5.387166 6.875802 21 C 6.560149 8.810362 3.730929 4.830874 7.750902 22 C 7.282480 9.536658 4.876414 3.507835 8.368222 23 C 7.200821 9.415384 5.083658 2.596174 8.190281 24 C 6.378886 8.546167 4.250990 3.510431 7.362634 25 C 5.547858 7.735236 2.869656 4.834082 6.661074 26 C 3.987760 4.264528 4.440459 11.389599 4.582998 27 C 4.332535 4.299983 5.227954 11.612543 4.652991 28 C 5.402595 4.840031 6.576726 12.943878 5.477687 29 C 6.096998 5.319727 7.230974 14.001165 6.166678 30 C 5.857419 5.287011 6.687479 13.824793 6.113182 31 C 4.870288 4.779174 5.350017 12.580571 5.370585 32 H 2.098774 2.151100 6.358175 9.699353 1.080449 33 H 3.230766 2.148938 6.126426 12.281236 3.148186 34 H 3.150516 4.899658 2.014178 8.194383 4.260279 35 H 5.106709 6.113585 3.321535 10.946375 6.145231 36 H 6.940875 8.957803 3.350043 7.703748 8.247740 37 H 6.925686 9.130277 4.066799 5.637160 8.143783 38 H 8.114096 10.352559 5.836260 3.484154 9.172018 39 H 6.637161 8.692267 4.894427 3.489060 7.496969 40 H 5.131482 7.207600 2.519778 5.651058 6.214374 41 H 4.121604 4.356215 4.998770 10.840694 4.443333 42 H 7.034675 6.027897 8.306539 15.012990 6.976966 43 H 6.654334 5.975693 7.432195 14.712761 6.891140 44 H 3.260155 3.978144 4.038444 10.910330 4.128315 45 H 2.507678 4.192817 2.725464 9.139245 3.744959 46 H 5.566477 6.846297 2.972437 9.619697 6.560272 47 H 6.612986 7.848078 3.467466 10.531957 7.687564 48 H 6.029060 6.828488 4.172801 11.314956 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333020 1.550266 0.000000 14 C 4.757623 2.549382 1.560270 0.000000 15 C 5.823528 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956350 2.519631 1.506444 2.483365 17 C 7.213112 4.762201 4.813488 3.913986 4.678858 18 C 6.667165 4.353039 4.272873 3.670875 4.347057 19 C 10.385714 8.933537 8.947007 8.926927 9.259612 20 C 7.386345 5.330591 5.292681 4.938316 5.478901 21 C 8.372719 6.360337 6.527323 6.144204 6.769026 22 C 9.256066 7.441161 7.598471 7.344074 7.883128 23 C 9.257075 7.635353 7.636896 7.540429 7.922604 24 C 8.374797 6.804569 6.617289 6.602953 6.862140 25 C 7.393725 5.607275 5.359718 5.239836 5.551378 26 C 3.205035 2.505160 1.524030 2.531367 3.009601 27 C 3.569655 3.563509 2.535950 3.625588 3.681191 28 C 4.204098 4.693593 3.806596 4.771750 4.692900 29 C 4.523412 5.049162 4.346903 5.122644 5.146821 30 C 4.235863 4.365413 3.842878 4.415225 4.688500 31 C 3.582367 3.090257 2.554042 3.111854 3.648932 32 H 3.129744 4.454817 5.178720 6.607734 7.554660 33 H 1.081590 2.861300 3.526439 4.816829 5.837191 34 H 4.286244 2.623749 1.931511 2.535157 3.104351 35 H 4.894163 2.767987 2.165905 1.093312 2.160812 36 H 8.138255 5.720014 5.871743 4.950027 5.679509 37 H 8.608139 6.503347 6.806550 6.303175 7.046139 38 H 10.094337 8.299893 8.557982 8.275947 8.865297 39 H 8.629205 7.271623 6.968803 7.084547 7.205223 40 H 6.840891 5.127886 4.648351 4.614636 4.772295 41 H 3.862388 3.811517 2.736678 3.877046 3.824735 42 H 5.346662 6.093768 5.429759 6.175059 6.117196 43 H 4.899811 5.042317 4.687668 5.084943 5.405495 44 H 2.747938 1.091580 2.187543 2.818091 4.240467 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982361 4.193080 2.765704 2.163124 1.091755 47 H 6.787210 4.713365 3.502533 2.171118 1.092226 48 H 5.787520 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861347 6.237160 5.763763 10.335508 6.785593 27 C 4.890112 7.258673 6.596397 10.621770 7.433172 28 C 6.140459 8.542986 7.946293 11.971171 8.814871 29 C 6.575291 8.973356 8.565769 12.989021 9.583416 30 C 5.852852 8.173774 7.947287 12.763693 9.096323 31 C 4.503859 6.807990 6.584598 11.500520 7.753975 32 H 6.773946 7.998786 7.095071 8.946439 7.191453 33 H 5.693389 7.603789 7.196353 11.290274 8.066551 34 H 2.520429 4.276870 3.260447 7.141407 3.854667 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817415 2.737757 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671213 3.405930 39 H 6.184767 5.878038 4.636286 2.673148 3.405366 40 H 3.773057 4.023581 2.683425 4.600161 2.149239 41 H 4.929687 7.190508 6.351823 9.893569 7.003710 42 H 7.640946 10.040317 9.644300 14.015377 10.657399 43 H 6.484589 8.710025 8.627453 13.633684 9.850301 44 H 3.350856 5.077145 4.945569 9.820747 6.065282 45 H 2.564655 3.917613 3.498762 8.054238 4.423655 46 H 2.756093 4.794460 4.178832 8.560471 5.074226 47 H 2.696593 4.495740 4.397926 9.428035 5.583078 48 H 3.437422 5.712138 5.401733 10.235146 6.524632 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093792 9.061963 7.971369 6.754735 27 C 8.751024 9.672305 9.444916 8.241369 7.146403 28 C 10.132825 11.058622 10.814646 9.593383 8.518182 29 C 10.859758 11.884552 11.769895 10.607426 9.452318 30 C 10.304335 11.425942 11.472134 10.405700 9.165784 31 C 8.940049 10.082332 10.183058 9.164759 7.896095 32 H 7.982281 8.432862 8.146345 7.365781 6.854312 33 H 9.077837 10.047922 10.109732 9.213188 8.150529 34 H 5.174314 6.057491 5.889048 4.773845 3.597143 35 H 6.796322 8.068482 8.396099 7.547152 6.170819 36 H 2.925987 4.245393 5.259720 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149834 8.788601 7.530014 6.536118 42 H 11.939418 12.954797 12.814475 11.632910 10.497721 43 H 11.007516 12.181131 12.313533 11.296716 10.024923 44 H 7.008710 8.169693 8.492718 7.736820 6.502474 45 H 5.356009 6.449657 6.740580 6.029488 4.845861 46 H 6.431643 7.416991 7.286513 6.129576 4.898059 47 H 6.784136 7.936632 8.077168 7.109196 5.797252 48 H 7.829237 8.930212 8.920998 7.809501 6.527306 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554561 5.485341 6.280392 7.059702 7.113811 33 H 3.026862 3.487265 3.855176 3.856281 3.435112 34 H 3.200808 3.615167 5.001466 5.883198 5.640055 35 H 2.739971 4.020299 4.968255 5.018361 4.062288 36 H 7.287989 8.332387 9.610018 10.006609 9.160407 37 H 8.325716 9.172170 10.535249 11.145496 10.466503 38 H 10.066372 10.689633 12.075829 12.870026 12.364831 39 H 8.212255 8.300860 9.605835 10.714760 10.652802 40 H 5.947431 6.223846 7.576548 8.563060 8.369570 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975055 4.899991 4.950433 4.019814 45 H 3.456556 4.470873 5.687098 6.109394 5.412455 46 H 3.350327 3.701522 4.811677 5.527908 5.299260 47 H 4.010481 4.736434 5.665496 5.999400 5.443902 48 H 2.669618 3.181067 3.946565 4.291779 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409414 0.000000 33 H 2.986495 4.162658 0.000000 34 H 4.436317 4.886849 4.869226 0.000000 35 H 2.792341 7.124762 4.744677 3.536190 0.000000 36 H 7.799149 8.818158 8.532601 5.316171 5.198978 37 H 9.084520 8.445259 9.245022 5.701574 6.801170 38 H 11.008119 9.197413 10.888881 7.080186 8.937889 39 H 9.483506 7.405327 9.496162 5.052352 8.091734 40 H 7.155475 6.468774 7.561471 2.809107 5.629086 41 H 3.371487 5.128957 4.060069 3.180577 4.515076 42 H 3.388359 7.822359 4.617678 6.935595 6.025901 43 H 2.133850 7.911398 3.967271 6.558013 4.529554 44 H 2.788524 5.163078 2.713094 3.618789 2.592111 45 H 4.095021 4.590950 3.806561 2.511065 3.091577 46 H 4.293509 7.293233 6.157290 2.655530 3.062373 47 H 4.447099 8.529563 6.765445 3.931330 2.517695 48 H 3.119441 7.773450 5.643882 3.749562 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267227 8.877221 10.190179 7.484680 5.566175 42 H 11.068920 12.228630 13.944418 11.701689 9.589301 43 H 9.644337 11.083474 13.086467 11.598469 9.273432 44 H 5.964863 7.004255 8.971412 8.267059 6.075248 45 H 4.824991 5.460597 7.270253 6.604297 4.538359 46 H 5.807141 6.867414 8.445316 6.357564 4.010954 47 H 5.388806 6.974137 8.871866 7.525305 5.128687 48 H 6.710655 8.108238 9.922740 8.075988 5.683240 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947204 4.492617 0.000000 45 H 4.550989 7.164389 6.059834 1.779224 0.000000 46 H 3.530339 6.492397 6.135800 4.755699 4.369866 47 H 4.901910 6.921627 6.028561 4.926377 4.844846 48 H 3.519746 5.195812 4.634682 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924042997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000019 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3582 3416. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2415 613. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000093 -0.000004314 -0.000002115 2 9 -0.000001163 -0.000001809 -0.000000551 3 9 0.000001914 0.000004322 0.000001565 4 8 0.000000759 0.000001300 0.000000333 5 7 -0.000002657 0.000001122 0.000001343 6 7 -0.000003090 0.000001878 0.000001907 7 7 -0.000004252 0.000003351 0.000002857 8 7 0.000000868 -0.000001253 -0.000000786 9 7 0.000001220 0.000001561 0.000000407 10 6 -0.000003640 0.000003065 0.000002643 11 6 -0.000003477 0.000001805 0.000002001 12 6 -0.000001942 -0.000000253 0.000000466 13 6 -0.000000018 -0.000000131 0.000000163 14 6 0.000000859 -0.000001505 -0.000001052 15 6 0.000002804 -0.000001161 -0.000001444 16 6 0.000000608 -0.000002188 -0.000001261 17 6 0.000000002 -0.000003904 -0.000001951 18 6 0.000000427 -0.000002225 -0.000001320 19 6 0.000001080 0.000000832 0.000000107 20 6 0.000000517 -0.000001426 -0.000000866 21 6 -0.000000203 -0.000002219 -0.000001011 22 6 -0.000000066 -0.000001449 -0.000000694 23 6 0.000000923 0.000000115 -0.000000252 24 6 0.000001668 0.000000913 -0.000000104 25 6 0.000001529 0.000000108 -0.000000425 26 6 0.000000149 0.000000700 0.000000319 27 6 0.000001138 0.000002181 0.000000728 28 6 0.000001238 0.000002857 0.000000856 29 6 0.000000481 0.000001871 0.000000826 30 6 -0.000000143 0.000000262 0.000000226 31 6 -0.000000473 -0.000000139 -0.000000225 32 1 -0.000003996 0.000004154 0.000003323 33 1 -0.000003444 0.000001307 0.000001794 34 1 0.000000668 0.000000834 0.000000203 35 1 0.000000322 -0.000002452 -0.000001305 36 1 -0.000000266 -0.000004862 -0.000002314 37 1 -0.000000877 -0.000003454 -0.000001426 38 1 -0.000000582 -0.000002091 -0.000000824 39 1 0.000002336 0.000002141 0.000000324 40 1 0.000002040 0.000000758 -0.000000266 41 1 0.000001530 0.000002964 0.000001057 42 1 0.000000746 0.000002348 0.000000963 43 1 -0.000000666 -0.000000535 0.000000003 44 1 -0.000002615 -0.000001291 0.000000203 45 1 -0.000002206 -0.000000888 0.000000283 46 1 0.000003459 -0.000000217 -0.000001151 47 1 0.000003496 -0.000002233 -0.000002195 48 1 0.000003088 -0.000000750 -0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004862 RMS 0.000001838 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 0.000000070 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= 6.05D-11 DEPred=-4.01D-12 R=-1.51D+01 Trust test=-1.51D+01 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.09943666D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -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 0.000048 0.000004 NO Predicted change in Energy=-4.569958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963185 7.935115 6.652486 2 9 0 -2.032110 10.792601 2.892854 3 9 0 2.331516 9.568307 -0.072472 4 8 0 1.107677 8.410859 4.417635 5 7 0 1.139620 11.153836 5.063909 6 7 0 2.169636 10.877863 5.888335 7 7 0 2.735997 12.511842 4.433117 8 7 0 -0.479093 7.355693 6.488459 9 7 0 3.707066 4.240242 12.055762 10 6 0 3.099868 11.716681 5.474138 11 6 0 1.497558 12.123468 4.200627 12 6 0 -0.086600 10.387365 5.130836 13 6 0 -0.046796 9.169948 4.171859 14 6 0 -1.327768 8.298845 4.358221 15 6 0 -1.293980 7.069442 3.440501 16 6 0 -1.458102 7.853038 5.791276 17 6 0 -2.195148 7.250749 8.028158 18 6 0 -0.874527 7.014087 7.766931 19 6 0 2.936000 4.712704 11.333175 20 6 0 0.108770 6.431315 8.698231 21 6 0 -0.140796 6.387423 10.075634 22 6 0 0.780802 5.822379 10.942786 23 6 0 1.975724 5.298486 10.436290 24 6 0 2.241168 5.346165 9.063907 25 6 0 1.310413 5.910272 8.204087 26 6 0 0.049444 9.668488 2.734895 27 6 0 1.164445 9.370391 1.952905 28 6 0 1.249233 9.868030 0.661422 29 6 0 0.262428 10.663503 0.101325 30 6 0 -0.854611 10.967686 0.872875 31 6 0 -0.938845 10.468386 2.161524 32 1 0 4.072657 11.761304 5.942178 33 1 0 0.829875 12.506569 3.440845 34 1 0 1.008736 8.009094 5.298357 35 1 0 -2.196733 8.914579 4.111032 36 1 0 -2.751951 7.043077 8.929601 37 1 0 -1.053453 6.814230 10.477914 38 1 0 0.587590 5.791374 12.009057 39 1 0 3.170290 4.940246 8.680054 40 1 0 1.505453 5.945628 7.138546 41 1 0 1.961417 8.760560 2.358332 42 1 0 0.373061 11.032170 -0.911264 43 1 0 -1.659533 11.585439 0.492357 44 1 0 -0.930252 11.037335 4.891383 45 1 0 -0.179687 10.045021 6.163233 46 1 0 -0.401064 6.477159 3.649855 47 1 0 -2.177343 6.448408 3.604655 48 1 0 -1.274226 7.375608 2.392141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813207 0.000000 3 F 8.713567 5.416022 0.000000 4 O 4.668277 4.225626 4.795678 0.000000 5 N 5.451307 3.860550 5.506081 2.818264 0.000000 6 N 5.965698 5.160896 6.105110 3.062161 1.347877 7 N 7.638894 5.297457 5.397068 4.412451 2.188721 8 N 2.556042 5.210814 7.472684 2.814166 4.367547 9 N 9.345573 12.642407 13.318201 9.082503 10.162459 10 C 7.242193 5.818432 5.997563 4.001685 2.080302 11 C 6.591824 3.992497 5.048140 3.739327 1.346685 12 C 4.074763 2.992957 5.795909 2.416925 1.447609 13 C 4.022891 2.865367 4.881537 1.403364 2.477730 14 C 2.840870 2.976948 5.884976 2.438743 3.838876 15 C 3.721893 3.834928 5.632897 2.919272 5.023957 16 C 1.736000 4.167897 7.189360 2.963322 4.262921 17 C 1.717763 6.240404 9.564621 5.028955 5.928030 18 C 2.540231 6.274854 8.846412 4.134960 5.338599 19 C 8.191042 11.527632 12.410926 8.052566 9.166180 20 C 3.985398 7.570112 9.576354 4.820780 6.047574 21 C 4.698848 8.635682 10.918535 6.137258 7.033886 22 C 6.073530 9.870004 11.737657 7.027423 7.944456 23 C 6.757352 10.156351 11.348658 6.831148 7.990411 24 C 6.293083 9.273967 10.065191 5.680228 7.137396 25 C 4.977057 7.951025 9.106333 4.542165 6.114315 26 C 5.237178 2.370959 3.619282 2.352254 2.969688 27 C 6.417430 3.622727 2.345928 2.645528 3.586033 28 C 7.574528 4.074474 1.341556 4.031441 4.587723 29 C 7.795280 3.615827 2.347507 4.941597 5.063312 30 C 6.859044 2.344670 3.606016 4.790956 4.645038 31 C 5.539328 1.354691 4.061545 3.675827 3.635065 32 H 8.040356 6.892383 6.634518 4.726607 3.121390 33 H 6.752787 3.380671 4.819928 4.219731 2.135454 34 H 4.197058 4.772955 5.746886 0.973076 3.156184 35 H 2.829450 2.244555 6.199525 3.356615 4.129588 36 H 2.454710 7.142787 10.642168 6.093061 6.854650 37 H 4.420108 8.620808 11.417250 6.629230 7.276894 38 H 6.774695 10.722885 12.777709 8.047477 8.791804 39 H 7.120378 9.736874 9.936257 5.870924 7.470530 40 H 4.915591 7.350742 8.112026 3.693095 5.618129 41 H 6.585805 4.512557 2.588095 2.256522 3.704493 42 H 8.827944 4.507056 2.584959 5.983986 6.025372 43 H 7.278156 2.555345 4.507364 5.757014 5.377790 44 H 4.105858 2.295235 6.118581 3.357970 2.080314 45 H 3.526888 3.832196 6.739245 2.715678 2.044151 46 H 4.207837 4.675084 5.556790 2.570016 5.122945 47 H 3.480965 4.404517 6.601882 3.911969 5.939084 48 H 4.616944 3.535667 4.887087 3.293604 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447651 6.414601 0.000000 9 N 9.190151 11.290131 7.630520 0.000000 10 C 1.319282 1.359562 5.732018 9.979159 0.000000 11 C 2.202630 1.318566 5.645618 11.345939 2.086793 12 C 2.430019 3.601009 3.344881 10.006679 3.469656 13 C 3.282657 4.356655 2.974061 10.027433 4.252443 14 C 4.606997 5.853985 2.479455 10.053554 5.703581 15 C 5.700229 6.844394 3.167970 10.355557 6.711067 16 C 4.724349 6.414010 1.300721 8.886791 5.983595 17 C 6.065158 8.057270 2.307928 7.753766 7.382734 18 C 5.265437 7.373975 1.381142 6.861435 6.570168 19 C 8.260919 10.415246 6.489956 1.157538 9.132955 20 C 5.649290 7.878219 2.466405 5.387165 6.875794 21 C 6.560154 8.810360 3.730927 4.830873 7.750914 22 C 7.282462 9.536639 4.876414 3.507834 8.368212 23 C 7.200760 9.415338 5.083660 2.596174 8.190231 24 C 6.378797 8.546110 4.250994 3.510431 7.362559 25 C 5.547787 7.735194 2.869661 4.834082 6.661018 26 C 3.987730 4.264527 4.440452 11.389584 4.582972 27 C 4.332492 4.299993 5.227952 11.612540 4.652958 28 C 5.402548 4.840031 6.576725 12.943876 5.477645 29 C 6.096956 5.319711 7.230971 14.001156 6.166633 30 C 5.857387 5.286985 6.687473 13.824774 6.113143 31 C 4.870262 4.779154 5.350009 12.580550 5.370555 32 H 2.098774 2.151100 6.358164 9.699275 1.080449 33 H 3.230766 2.148938 6.126408 12.281172 3.148186 34 H 3.150492 4.899674 2.014178 8.194374 4.260274 35 H 5.106709 6.113581 3.321532 10.946370 6.145228 36 H 6.940958 8.957864 3.350042 7.703744 8.247823 37 H 6.925724 9.130294 4.066795 5.637160 8.143824 38 H 8.114092 10.352546 5.836258 3.484154 9.172021 39 H 6.637040 8.692189 4.894432 3.489060 7.496861 40 H 5.131385 7.207548 2.519785 5.651058 6.214295 41 H 4.121560 4.356240 4.998769 10.840697 4.443307 42 H 7.034631 6.027877 8.306537 15.012983 6.976918 43 H 6.654305 5.975658 7.432188 14.712737 6.891100 44 H 3.260161 3.978135 4.038401 10.910248 4.128315 45 H 2.507691 4.192817 2.725418 9.139159 3.744967 46 H 5.566461 6.846317 2.972471 9.619761 6.560269 47 H 6.612979 7.848088 3.467498 10.532022 7.687563 48 H 6.029042 6.828497 4.172823 11.315007 6.890306 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333037 1.550266 0.000000 14 C 4.757630 2.549382 1.560270 0.000000 15 C 5.823544 3.914539 2.549997 1.534531 0.000000 16 C 5.431636 2.956352 2.519633 1.506445 2.483365 17 C 7.213145 4.762227 4.813500 3.913986 4.678843 18 C 6.667165 4.353026 4.272870 3.670876 4.347068 19 C 10.385653 8.933471 8.946986 8.926932 9.259658 20 C 7.386324 5.330554 5.292671 4.938319 5.478927 21 C 8.372701 6.360307 6.527315 6.144204 6.769046 22 C 9.256034 7.441118 7.598460 7.344075 7.883157 23 C 9.257025 7.635293 7.636878 7.540433 7.922646 24 C 8.374740 6.804501 6.617267 6.602961 6.862190 25 C 7.393681 5.607216 5.359699 5.239844 5.551423 26 C 3.205048 2.505160 1.524031 2.531368 3.009603 27 C 3.569684 3.563509 2.535949 3.625587 3.681191 28 C 4.204122 4.693594 3.806597 4.771750 4.692900 29 C 4.523419 5.049163 4.346903 5.122645 5.146822 30 C 4.235854 4.365415 3.842879 4.415227 4.688503 31 C 3.582359 3.090259 2.554044 3.111856 3.648935 32 H 3.129744 4.454817 5.178711 6.607732 7.554651 33 H 1.081590 2.861297 3.526467 4.816839 5.837218 34 H 4.286260 2.623737 1.931509 2.535165 3.104365 35 H 4.894158 2.767989 2.165905 1.093312 2.160812 36 H 8.138297 5.720050 5.871759 4.950026 5.679489 37 H 8.608135 6.503333 6.806548 6.303171 7.046146 38 H 10.094307 8.299855 8.557972 8.275947 8.865322 39 H 8.629135 7.271546 6.968776 7.084557 7.205283 40 H 6.840843 5.127822 4.648328 4.614648 4.772350 41 H 3.862431 3.811515 2.736677 3.877045 3.824733 42 H 5.346667 6.093770 5.429759 6.175059 6.117197 43 H 4.899792 5.042319 4.687670 5.084946 5.405498 44 H 2.747924 1.091580 2.187542 2.818085 4.240464 45 H 3.314349 1.091653 2.179216 2.761392 4.184375 46 H 5.982384 4.193078 2.765702 2.163124 1.091755 47 H 6.787222 4.713366 3.502532 2.171119 1.092226 48 H 5.787536 4.240470 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738378 6.610106 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316095 5.196788 4.265289 1.438637 2.790997 24 C 5.538874 4.937724 3.764527 2.456348 2.420411 25 C 4.154597 3.757231 2.486659 3.723963 1.399860 26 C 3.861349 6.237170 5.763762 10.335494 6.785587 27 C 4.890113 7.258681 6.596399 10.621767 7.433172 28 C 6.140461 8.542992 7.946295 11.971169 8.814872 29 C 6.575293 8.973363 8.565770 12.989013 9.583414 30 C 5.852855 8.173783 7.947286 12.763676 9.096317 31 C 4.503862 6.808001 6.584596 11.500500 7.753966 32 H 6.773966 7.998862 7.095098 8.946373 7.191454 33 H 5.693392 7.603805 7.196344 11.290216 8.066524 34 H 2.520439 4.276888 3.260457 7.141398 3.854669 35 H 2.120298 4.255844 4.327320 9.806124 5.703012 36 H 3.489866 1.079702 2.208475 6.600045 2.934537 37 H 4.817410 2.737759 2.724222 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671213 3.405930 39 H 6.184772 5.878037 4.636286 2.673148 3.405366 40 H 3.773063 4.023580 2.683426 4.600161 2.149240 41 H 4.929687 7.190514 6.351826 9.893572 7.003714 42 H 7.640947 10.040324 9.644301 14.015370 10.657397 43 H 6.484592 8.710035 8.627451 13.633662 9.850292 44 H 3.350848 5.077159 4.945544 9.820669 6.065235 45 H 2.564662 3.917650 3.498745 8.054155 4.423607 46 H 2.756094 4.794446 4.178848 8.560532 5.074262 47 H 2.696591 4.495714 4.397938 9.428095 5.583110 48 H 3.437422 5.712125 5.401743 10.235192 6.524657 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042887 9.093784 9.061951 7.971356 6.754724 27 C 8.751027 9.672307 9.444914 8.241363 7.146398 28 C 10.132828 11.058624 10.814646 9.593380 8.518180 29 C 10.859755 11.884547 11.769889 10.607420 9.452313 30 C 10.304326 11.425930 11.472120 10.405688 9.165775 31 C 8.940038 10.082318 10.183042 9.164743 7.896084 32 H 7.982308 8.432865 8.146299 7.365700 6.854254 33 H 9.077807 10.047881 10.109682 9.213140 8.150492 34 H 5.174323 6.057496 5.889042 4.773829 3.597128 35 H 6.796313 8.068474 8.396095 7.547152 6.170821 36 H 2.925988 4.245393 5.259717 5.275299 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343131 9.149842 8.788604 7.530012 6.536115 42 H 11.939416 12.954793 12.814470 11.632906 10.497718 43 H 11.007503 12.181114 12.313515 11.296701 10.024913 44 H 7.008665 8.169635 8.492648 7.736748 6.502412 45 H 5.355971 6.449602 6.740505 6.029402 4.845785 46 H 6.431674 7.417033 7.286569 6.129640 4.898116 47 H 6.784159 7.936668 8.077222 7.109262 5.797310 48 H 7.829256 8.930240 8.921039 7.809551 6.527349 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392811 1.384562 32 H 5.554528 5.485294 6.280334 7.059644 7.113763 33 H 3.026902 3.487335 3.855248 3.856329 3.435130 34 H 3.200807 3.615166 5.001465 5.883196 5.640055 35 H 2.739971 4.020298 4.968256 5.018362 4.062291 36 H 7.288002 8.332397 9.610027 10.006618 9.160420 37 H 8.325714 9.172176 10.535254 11.145494 10.466495 38 H 10.066365 10.689636 12.075832 12.870021 12.364818 39 H 8.212239 8.300851 9.605830 10.714752 10.652789 40 H 5.947419 6.223838 7.576544 8.563056 8.369564 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143884 1.083278 2.166676 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735687 3.975061 4.900000 4.950443 4.019823 45 H 3.456556 4.470870 5.687096 6.109395 5.412460 46 H 3.350327 3.701520 4.811675 5.527908 5.299260 47 H 4.010483 4.736435 5.665497 5.999402 5.443907 48 H 2.669621 3.181070 3.946568 4.291782 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409379 0.000000 33 H 2.986507 4.162658 0.000000 34 H 4.436318 4.886839 4.869252 0.000000 35 H 2.792343 7.124759 4.744670 3.536195 0.000000 36 H 7.799164 8.818255 8.532623 5.316191 5.198980 37 H 9.084511 8.445320 9.244998 5.701590 6.801157 38 H 11.008104 9.197433 10.888839 7.080194 8.937878 39 H 9.483489 7.405205 9.496109 5.052328 8.091738 40 H 7.155465 6.468687 7.561438 2.809077 5.629093 41 H 3.371488 5.128913 4.060148 3.180574 4.515074 42 H 3.388359 7.822296 4.617724 6.935594 6.025902 43 H 2.133850 7.911351 3.967267 6.558013 4.529557 44 H 2.788531 5.163080 2.713071 3.618776 2.592106 45 H 4.095026 4.590960 3.806551 2.511047 3.091586 46 H 4.293511 7.293223 6.157327 2.655545 3.062373 47 H 4.447103 8.529559 6.765464 3.931344 2.517696 48 H 3.119445 7.773432 5.643915 3.749575 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309662 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289444 4.958238 4.298491 0.000000 40 H 4.747395 4.295794 4.958644 2.481677 0.000000 41 H 8.267234 8.877232 10.190190 7.484674 5.566165 42 H 11.068929 12.228627 13.944413 11.701684 9.589299 43 H 9.644351 11.083461 13.086448 11.598455 9.273426 44 H 5.964888 7.004221 8.971356 8.266980 6.075185 45 H 4.825039 5.460581 7.270206 6.604200 4.538277 46 H 5.807121 6.867432 8.445354 6.357638 4.011022 47 H 5.388771 6.974141 8.871895 7.525383 5.128758 48 H 6.710636 8.108243 9.922764 8.076048 5.683293 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467863 5.947215 4.492627 0.000000 45 H 4.550982 7.164391 6.059840 1.779223 0.000000 46 H 3.530335 6.492396 6.135802 4.755695 4.369865 47 H 4.901908 6.921630 6.028566 4.926373 4.844850 48 H 3.519747 5.195814 4.634686 4.446658 4.748149 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722909 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926573014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000066 -0.000022 0.000018 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2241 203. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000154 -0.000004225 -0.000002064 2 9 -0.000001098 -0.000001871 -0.000000416 3 9 0.000001976 0.000004351 0.000001489 4 8 0.000000746 0.000001170 0.000000555 5 7 -0.000003173 0.000001269 0.000001523 6 7 -0.000002709 0.000001936 0.000001685 7 7 -0.000003738 0.000002692 0.000002547 8 7 0.000000583 -0.000001445 -0.000000976 9 7 0.000001094 0.000001520 0.000000256 10 6 -0.000003905 0.000003601 0.000003208 11 6 -0.000003505 0.000001806 0.000002088 12 6 -0.000001956 -0.000000591 0.000000340 13 6 -0.000000028 0.000000328 -0.000000201 14 6 0.000001016 -0.000001661 -0.000001038 15 6 0.000002979 -0.000001124 -0.000001452 16 6 0.000000581 -0.000002255 -0.000001246 17 6 0.000000080 -0.000003863 -0.000001831 18 6 0.000000460 -0.000002259 -0.000001176 19 6 0.000001324 0.000000839 0.000000391 20 6 0.000000679 -0.000001461 -0.000000919 21 6 -0.000000071 -0.000002265 -0.000001256 22 6 0.000000004 -0.000001463 -0.000000798 23 6 0.000000753 0.000000133 -0.000000343 24 6 0.000001560 0.000000942 -0.000000065 25 6 0.000001236 0.000000257 -0.000000275 26 6 0.000000207 0.000000582 0.000000206 27 6 0.000001002 0.000002270 0.000000754 28 6 0.000001053 0.000002772 0.000001174 29 6 0.000000761 0.000001857 0.000000649 30 6 -0.000000236 0.000000272 0.000000173 31 6 -0.000000375 -0.000000413 0.000000201 32 1 -0.000004064 0.000004201 0.000003305 33 1 -0.000003519 0.000001348 0.000001666 34 1 0.000000697 0.000000866 0.000000244 35 1 0.000000281 -0.000002379 -0.000001360 36 1 -0.000000292 -0.000004839 -0.000002313 37 1 -0.000000914 -0.000003430 -0.000001392 38 1 -0.000000547 -0.000002095 -0.000000851 39 1 0.000002319 0.000002104 0.000000345 40 1 0.000002037 0.000000738 -0.000000267 41 1 0.000001461 0.000003102 0.000000966 42 1 0.000000716 0.000002366 0.000000920 43 1 -0.000000758 -0.000000496 -0.000000070 44 1 -0.000002623 -0.000001174 0.000000099 45 1 -0.000002093 -0.000000832 0.000000233 46 1 0.000003324 -0.000000154 -0.000001199 47 1 0.000003404 -0.000002289 -0.000002182 48 1 0.000003115 -0.000000740 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004839 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000104 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.09D-11 DEPred=-4.57D-11 R=-2.39D-01 Trust test=-2.39D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.74537579D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46891 0.53109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28056 -0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 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-0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 -0.00000 0.00000 -0.00000 3.13846 D100 0.00389 0.00000 -0.00000 0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 -0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.330316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963170 7.935159 6.652503 2 9 0 -2.032119 10.792585 2.892840 3 9 0 2.331524 9.568306 -0.072468 4 8 0 1.107682 8.410879 4.417646 5 7 0 1.139606 11.153855 5.063908 6 7 0 2.169606 10.877902 5.888360 7 7 0 2.735994 12.511846 4.433114 8 7 0 -0.479091 7.355690 6.488460 9 7 0 3.707058 4.240189 12.055743 10 6 0 3.099845 11.716712 5.474162 11 6 0 1.497560 12.123466 4.200609 12 6 0 -0.086613 10.387381 5.130828 13 6 0 -0.046796 9.169958 4.171860 14 6 0 -1.327762 8.298846 4.358224 15 6 0 -1.293963 7.069437 3.440511 16 6 0 -1.458097 7.853047 5.791281 17 6 0 -2.195135 7.250788 8.028173 18 6 0 -0.874521 7.014099 7.766937 19 6 0 2.935994 4.712664 11.333161 20 6 0 0.108773 6.431314 8.698233 21 6 0 -0.140786 6.387424 10.075636 22 6 0 0.780808 5.822367 10.942783 23 6 0 1.975721 5.298459 10.436281 24 6 0 2.241159 5.346136 9.063896 25 6 0 1.310407 5.910256 8.204082 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164450 9.370394 1.952908 28 6 0 1.249237 9.868025 0.661421 29 6 0 0.262427 10.663487 0.101318 30 6 0 -0.854616 10.967667 0.872862 31 6 0 -0.938850 10.468374 2.161514 32 1 0 4.072625 11.761346 5.942220 33 1 0 0.829891 12.506548 3.440805 34 1 0 1.008737 8.009111 5.298367 35 1 0 -2.196731 8.914572 4.111028 36 1 0 -2.751935 7.043133 8.929622 37 1 0 -1.053436 6.814242 10.477921 38 1 0 0.587601 5.791363 12.009055 39 1 0 3.170273 4.940205 8.680038 40 1 0 1.505442 5.945611 7.138540 41 1 0 1.961425 8.760571 2.358340 42 1 0 0.373060 11.032149 -0.911274 43 1 0 -1.659542 11.585411 0.492339 44 1 0 -0.930265 11.037346 4.891363 45 1 0 -0.179707 10.045044 6.163227 46 1 0 -0.401044 6.477161 3.649873 47 1 0 -2.177323 6.448399 3.604666 48 1 0 -1.274206 7.375598 2.392150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813191 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668269 4.225625 4.795681 0.000000 5 N 5.451276 3.860555 5.506087 2.818259 0.000000 6 N 5.965656 5.160902 6.105140 3.062170 1.347877 7 N 7.638863 5.297471 5.397063 4.412433 2.188721 8 N 2.556041 5.210818 7.472684 2.814168 4.367560 9 N 9.345573 12.642422 13.318199 9.082507 10.162497 10 C 7.242154 5.818444 5.997589 4.001683 2.080302 11 C 6.591799 3.992510 5.048122 3.739306 1.346685 12 C 4.074736 2.992954 5.795909 2.416925 1.447609 13 C 4.022879 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884976 2.438744 3.838876 15 C 3.721910 3.834925 5.632897 2.919274 5.023957 16 C 1.735999 4.167894 7.189360 2.963320 4.262917 17 C 1.717763 6.240396 9.564618 5.028948 5.928009 18 C 2.540231 6.274855 8.846410 4.134957 5.338600 19 C 8.191043 11.527645 12.410924 8.052569 9.166215 20 C 3.985398 7.570118 9.576353 4.820779 6.047588 21 C 4.698849 8.635690 10.918533 6.137255 7.033896 22 C 6.073530 9.870015 11.737655 7.027421 7.944474 23 C 6.757352 10.156362 11.348656 6.831150 7.990440 24 C 6.293083 9.273976 10.065190 5.680234 7.137431 25 C 4.977056 7.951031 9.106333 4.542170 6.114343 26 C 5.237169 2.370959 3.619282 2.352255 2.969693 27 C 6.417425 3.622727 2.345928 2.645530 3.586038 28 C 7.574523 4.074474 1.341556 4.031443 4.587730 29 C 7.795273 3.615827 2.347506 4.941598 5.063319 30 C 6.859034 2.344670 3.606016 4.790957 4.645045 31 C 5.539317 1.354691 4.061545 3.675828 3.635072 32 H 8.040313 6.892395 6.634556 4.726610 3.121391 33 H 6.752772 3.380686 4.819881 4.219703 2.135455 34 H 4.197047 4.772954 5.746888 0.973076 3.156186 35 H 2.829448 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142777 10.642165 6.093053 6.854624 37 H 4.420109 8.620817 11.417248 6.629224 7.276896 38 H 6.774695 10.722897 12.777706 8.047474 8.791820 39 H 7.120378 9.736883 9.936256 5.870932 7.470572 40 H 4.915590 7.350746 8.112026 3.693105 5.618162 41 H 6.585802 4.512556 2.588095 2.256525 3.704496 42 H 8.827939 4.507056 2.584959 5.983988 6.025379 43 H 7.278146 2.555346 4.507364 5.757015 5.377798 44 H 4.105835 2.295230 6.118576 3.357970 2.080315 45 H 3.526851 3.832189 6.739247 2.715679 2.044150 46 H 4.207854 4.675082 5.556791 2.570019 5.122944 47 H 3.480994 4.404513 6.601881 3.911971 5.939083 48 H 4.616960 3.535665 4.887085 3.293605 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447662 6.414606 0.000000 9 N 9.190191 11.290161 7.630519 0.000000 10 C 1.319282 1.359562 5.732024 9.979194 0.000000 11 C 2.202630 1.318566 5.645627 11.345971 2.086793 12 C 2.430019 3.601009 3.344900 10.006715 3.469656 13 C 3.282664 4.356649 2.974068 10.027445 4.252446 14 C 4.606998 5.853981 2.479454 10.053552 5.703581 15 C 5.700235 6.844387 3.167957 10.355533 6.711069 16 C 4.724341 6.414002 1.300721 8.886790 5.983586 17 C 6.065124 8.057246 2.307928 7.753767 7.382700 18 C 5.265428 7.373969 1.381142 6.861435 6.570157 19 C 8.260955 10.415272 6.489956 1.157538 9.132985 20 C 5.649298 7.878223 2.466404 5.387166 6.875796 21 C 6.560152 8.810362 3.730928 4.830874 7.750908 22 C 7.282471 9.536649 4.876414 3.507835 8.368216 23 C 7.200789 9.415359 5.083659 2.596174 8.190253 24 C 6.378839 8.546134 4.250992 3.510431 7.362592 25 C 5.547820 7.735211 2.869658 4.834082 6.661042 26 C 3.987747 4.264527 4.440456 11.389592 4.582987 27 C 4.332517 4.299987 5.227953 11.612542 4.652977 28 C 5.402575 4.840031 6.576726 12.943878 5.477670 29 C 6.096980 5.319720 7.230972 14.001162 6.166659 30 C 5.857405 5.286999 6.687476 13.824784 6.113166 31 C 4.870276 4.779165 5.350013 12.580561 5.370572 32 H 2.098774 2.151100 6.358168 9.699310 1.080449 33 H 3.230766 2.148938 6.126417 12.281203 3.148186 34 H 3.150503 4.899663 2.014178 8.194379 4.260275 35 H 5.106709 6.113583 3.321534 10.946372 6.145229 36 H 6.940915 8.957833 3.350043 7.703747 8.247780 37 H 6.925707 9.130289 4.066797 5.637160 8.143805 38 H 8.114095 10.352554 5.836259 3.484154 9.172020 39 H 6.637096 8.692221 4.894429 3.489060 7.496909 40 H 5.131429 7.207568 2.519781 5.651058 6.214329 41 H 4.121586 4.356226 4.998770 10.840697 4.443322 42 H 7.034656 6.027888 8.306538 15.012987 6.976946 43 H 6.654321 5.975678 7.432192 14.712749 6.891123 44 H 3.260158 3.978140 4.038424 10.910291 4.128315 45 H 2.507684 4.192817 2.725442 9.139203 3.744963 46 H 5.566470 6.846305 2.972454 9.619730 6.560270 47 H 6.612983 7.848082 3.467482 10.531990 7.687564 48 H 6.029052 6.828490 4.172812 11.314982 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333027 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823535 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956351 2.519632 1.506445 2.483365 17 C 7.213129 4.762215 4.813494 3.913986 4.678850 18 C 6.667165 4.353033 4.272872 3.670876 4.347063 19 C 10.385682 8.933505 8.946997 8.926930 9.259635 20 C 7.386334 5.330574 5.292676 4.938318 5.478914 21 C 8.372712 6.360324 6.527320 6.144205 6.769036 22 C 9.256051 7.441142 7.598466 7.344075 7.883143 23 C 9.257049 7.635324 7.636887 7.540431 7.922625 24 C 8.374765 6.804535 6.617278 6.602957 6.862165 25 C 7.393700 5.607245 5.359708 5.239840 5.551401 26 C 3.205041 2.505160 1.524030 2.531367 3.009602 27 C 3.569668 3.563509 2.535950 3.625587 3.681190 28 C 4.204109 4.693594 3.806597 4.771750 4.692899 29 C 4.523415 5.049162 4.346903 5.122644 5.146820 30 C 4.235859 4.365413 3.842879 4.415226 4.688501 31 C 3.582364 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178716 6.607733 7.554656 33 H 1.081590 2.861299 3.526451 4.816834 5.837203 34 H 4.286250 2.623743 1.931510 2.535161 3.104358 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138277 5.720032 5.871751 4.950026 5.679499 37 H 8.608141 6.503343 6.806551 6.303174 7.046142 38 H 10.094324 8.299877 8.557978 8.275947 8.865309 39 H 8.629165 7.271583 6.968789 7.084551 7.205254 40 H 6.840862 5.127852 4.648338 4.614642 4.772323 41 H 3.862407 3.811517 2.736678 3.877046 3.824733 42 H 5.346665 6.093769 5.429759 6.175058 6.117196 43 H 4.899803 5.042317 4.687669 5.084944 5.405496 44 H 2.747932 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761390 4.184374 46 H 5.982371 4.193079 2.765704 2.163124 1.091755 47 H 6.787215 4.713366 3.502532 2.171118 1.092226 48 H 5.787527 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763763 10.335501 6.785590 27 C 4.890113 7.258677 6.596398 10.621769 7.433172 28 C 6.140460 8.542989 7.946294 11.971171 8.814872 29 C 6.575291 8.973359 8.565770 12.989018 9.583415 30 C 5.852853 8.173778 7.947286 12.763685 9.096320 31 C 4.503860 6.807995 6.584597 11.500510 7.753970 32 H 6.773955 7.998822 7.095083 8.946402 7.191451 33 H 5.693391 7.603798 7.196349 11.290244 8.066538 34 H 2.520434 4.276879 3.260452 7.141403 3.854668 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934538 37 H 4.817413 2.737757 2.724222 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671213 3.405930 39 H 6.184770 5.878038 4.636286 2.673148 3.405366 40 H 3.773060 4.023581 2.683426 4.600162 2.149240 41 H 4.929687 7.190511 6.351825 9.893572 7.003713 42 H 7.640946 10.040320 9.644300 14.015374 10.657398 43 H 6.484590 8.710029 8.627452 13.633673 9.850297 44 H 3.350853 5.077154 4.945558 9.820709 6.065261 45 H 2.564659 3.917632 3.498754 8.054198 4.423632 46 H 2.756094 4.794453 4.178840 8.560502 5.074244 47 H 2.696592 4.495727 4.397933 9.428066 5.583095 48 H 3.437422 5.712132 5.401738 10.235170 6.524644 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093789 9.061957 7.971362 6.754729 27 C 8.751027 9.672308 9.444916 8.241366 7.146401 28 C 10.132827 11.058624 10.814647 9.593381 8.518181 29 C 10.859758 11.884550 11.769893 10.607423 9.452315 30 C 10.304331 11.425936 11.472127 10.405694 9.165779 31 C 8.940044 10.082325 10.183050 9.164750 7.896089 32 H 7.982294 8.432862 8.146318 7.365735 6.854278 33 H 9.077824 10.047903 10.109706 9.213161 8.150508 34 H 5.174319 6.057494 5.889045 4.773836 3.597135 35 H 6.796318 8.068478 8.396097 7.547152 6.170820 36 H 2.925987 4.245393 5.259718 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343128 9.149839 8.788604 7.530013 6.536117 42 H 11.939418 12.954796 12.814473 11.632908 10.497719 43 H 11.007510 12.181123 12.313524 11.296708 10.024917 44 H 7.008690 8.169667 8.492684 7.736784 6.502443 45 H 5.355992 6.449632 6.740544 6.029445 4.845823 46 H 6.431658 7.417012 7.286542 6.129609 4.898088 47 H 6.784147 7.936650 8.077196 7.109230 5.797282 48 H 7.829246 8.930226 8.921019 7.809527 6.527328 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554547 5.485321 6.280368 7.059677 7.113790 33 H 3.026880 3.487296 3.855208 3.856302 3.435120 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287996 8.332392 9.610022 10.006613 9.160413 37 H 8.325716 9.172175 10.535253 11.145496 10.466500 38 H 10.066369 10.689636 12.075832 12.870025 12.364825 39 H 8.212246 8.300855 9.605832 10.714755 10.652794 40 H 5.947424 6.223841 7.576545 8.563057 8.369566 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350327 3.701521 4.811676 5.527908 5.299260 47 H 4.010482 4.736434 5.665495 5.999400 5.443903 48 H 2.669619 3.181067 3.946565 4.291779 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409399 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436317 4.886842 4.869237 0.000000 35 H 2.792341 7.124760 4.744675 3.536192 0.000000 36 H 7.799156 8.818204 8.532614 5.316181 5.198979 37 H 9.084516 8.445291 9.245014 5.701583 6.801164 38 H 11.008113 9.197423 10.888863 7.080191 8.937884 39 H 9.483496 7.405259 9.496131 5.052339 8.091735 40 H 7.155469 6.468724 7.561449 2.809090 5.629089 41 H 3.371488 5.128938 4.060104 3.180576 4.515075 42 H 3.388359 7.822332 4.617698 6.935595 6.025900 43 H 2.133850 7.911377 3.967269 6.558013 4.529554 44 H 2.788526 5.163079 2.713084 3.618783 2.592109 45 H 4.095022 4.590954 3.806557 2.511056 3.091581 46 H 4.293510 7.293229 6.157306 2.655539 3.062373 47 H 4.447100 8.529561 6.765453 3.931338 2.517695 48 H 3.119442 7.773441 5.643895 3.749569 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877229 10.190186 7.484676 5.566169 42 H 11.068924 12.228630 13.944417 11.701686 9.589299 43 H 9.644343 11.083468 13.086459 11.598461 9.273427 44 H 5.964877 7.004242 8.971387 8.267019 6.075215 45 H 4.825015 5.460593 7.270232 6.604248 4.538317 46 H 5.807131 6.867422 8.445334 6.357602 4.010989 47 H 5.388789 6.974138 8.871880 7.525346 5.128725 48 H 6.710645 8.108240 9.922752 8.076019 5.683267 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947208 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530337 6.492396 6.135801 4.755698 4.369866 47 H 4.901908 6.921627 6.028562 4.926376 4.844848 48 H 3.519745 5.195811 4.634683 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925620763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000035 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2038 1041. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3123 1513. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000058 -0.000004267 -0.000002110 2 9 -0.000001150 -0.000001826 -0.000000546 3 9 0.000001949 0.000004339 0.000001523 4 8 0.000000741 0.000001285 0.000000397 5 7 -0.000002835 0.000001165 0.000001400 6 7 -0.000002962 0.000001929 0.000001871 7 7 -0.000004140 0.000003147 0.000002818 8 7 0.000000756 -0.000001286 -0.000000917 9 7 0.000001184 0.000001553 0.000000362 10 6 -0.000003712 0.000003231 0.000002790 11 6 -0.000003447 0.000001770 0.000001985 12 6 -0.000001896 -0.000000385 0.000000416 13 6 -0.000000078 0.000000000 -0.000000016 14 6 0.000000914 -0.000001526 -0.000001012 15 6 0.000002820 -0.000001133 -0.000001429 16 6 0.000000546 -0.000002239 -0.000001294 17 6 -0.000000039 -0.000003888 -0.000001906 18 6 0.000000449 -0.000002243 -0.000001239 19 6 0.000001054 0.000000883 0.000000099 20 6 0.000000572 -0.000001432 -0.000000864 21 6 -0.000000149 -0.000002244 -0.000001038 22 6 0.000000026 -0.000001482 -0.000000761 23 6 0.000000915 0.000000093 -0.000000246 24 6 0.000001619 0.000000908 0.000000000 25 6 0.000001493 0.000000128 -0.000000386 26 6 0.000000229 0.000000671 0.000000238 27 6 0.000001029 0.000002221 0.000000806 28 6 0.000001222 0.000002778 0.000001015 29 6 0.000000589 0.000001885 0.000000698 30 6 -0.000000244 0.000000280 0.000000256 31 6 -0.000000391 -0.000000273 -0.000000020 32 1 -0.000004021 0.000004173 0.000003324 33 1 -0.000003466 0.000001321 0.000001742 34 1 0.000000684 0.000000841 0.000000212 35 1 0.000000336 -0.000002458 -0.000001313 36 1 -0.000000272 -0.000004857 -0.000002298 37 1 -0.000000895 -0.000003437 -0.000001416 38 1 -0.000000574 -0.000002088 -0.000000847 39 1 0.000002311 0.000002138 0.000000328 40 1 0.000002034 0.000000756 -0.000000282 41 1 0.000001497 0.000003025 0.000001017 42 1 0.000000738 0.000002361 0.000000926 43 1 -0.000000708 -0.000000514 -0.000000032 44 1 -0.000002631 -0.000001241 0.000000165 45 1 -0.000002174 -0.000000856 0.000000296 46 1 0.000003425 -0.000000201 -0.000001169 47 1 0.000003493 -0.000002243 -0.000002200 48 1 0.000003101 -0.000000762 -0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004857 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000015 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= -3.59D-11 DEPred=-4.33D-11 R= 8.30D-01 Trust test= 8.30D-01 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.82224563D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 -0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 -0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20443 A48 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 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0.00000 2.12465 A78 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 -0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 -0.00000 0.00000 -0.00000 -0.00000 3.12152 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18403 0.00000 0.00000 -0.00000 -0.00000 1.18402 D6 -0.93946 -0.00000 0.00000 -0.00000 -0.00000 -0.93946 D7 -3.03588 0.00000 0.00000 -0.00000 -0.00000 -3.03588 D8 0.00764 0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D11 3.13805 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D103 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.166391D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963174 7.935149 6.652500 2 9 0 -2.032116 10.792589 2.892843 3 9 0 2.331522 9.568304 -0.072469 4 8 0 1.107680 8.410875 4.417644 5 7 0 1.139609 11.153851 5.063908 6 7 0 2.169613 10.877894 5.888355 7 7 0 2.735996 12.511845 4.433114 8 7 0 -0.479092 7.355691 6.488460 9 7 0 3.707061 4.240201 12.055746 10 6 0 3.099850 11.716706 5.474158 11 6 0 1.497560 12.123466 4.200613 12 6 0 -0.086610 10.387378 5.130830 13 6 0 -0.046796 9.169956 4.171860 14 6 0 -1.327764 8.298846 4.358224 15 6 0 -1.293968 7.069439 3.440509 16 6 0 -1.458098 7.853046 5.791280 17 6 0 -2.195139 7.250779 8.028170 18 6 0 -0.874523 7.014096 7.766936 19 6 0 2.935996 4.712673 11.333164 20 6 0 0.108772 6.431314 8.698232 21 6 0 -0.140789 6.387421 10.075636 22 6 0 0.780806 5.822368 10.942783 23 6 0 1.975722 5.298465 10.436282 24 6 0 2.241161 5.346144 9.063898 25 6 0 1.310408 5.910261 8.204083 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164449 9.370393 1.952907 28 6 0 1.249236 9.868025 0.661422 29 6 0 0.262428 10.663489 0.101319 30 6 0 -0.854614 10.967670 0.872865 31 6 0 -0.938849 10.468376 2.161516 32 1 0 4.072631 11.761338 5.942212 33 1 0 0.829889 12.506552 3.440812 34 1 0 1.008736 8.009108 5.298365 35 1 0 -2.196732 8.914575 4.111030 36 1 0 -2.751939 7.043120 8.929617 37 1 0 -1.053441 6.814236 10.477920 38 1 0 0.587598 5.791362 12.009055 39 1 0 3.170278 4.940217 8.680041 40 1 0 1.505445 5.945617 7.138541 41 1 0 1.961423 8.760568 2.358339 42 1 0 0.373061 11.032152 -0.911272 43 1 0 -1.659540 11.585416 0.492342 44 1 0 -0.930262 11.037344 4.891367 45 1 0 -0.179703 10.045040 6.163228 46 1 0 -0.401050 6.477161 3.649869 47 1 0 -2.177328 6.448402 3.604664 48 1 0 -1.274212 7.375601 2.392148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813195 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668270 4.225625 4.795681 0.000000 5 N 5.451284 3.860554 5.506086 2.818261 0.000000 6 N 5.965666 5.160901 6.105134 3.062168 1.347877 7 N 7.638871 5.297468 5.397065 4.412437 2.188721 8 N 2.556041 5.210817 7.472684 2.814167 4.367558 9 N 9.345573 12.642418 13.318198 9.082505 10.162488 10 C 7.242163 5.818441 5.997585 4.001684 2.080302 11 C 6.591805 3.992507 5.048126 3.739310 1.346685 12 C 4.074743 2.992954 5.795909 2.416925 1.447609 13 C 4.022882 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884976 2.438744 3.838876 15 C 3.721906 3.834925 5.632897 2.919274 5.023957 16 C 1.735999 4.167895 7.189360 2.963321 4.262918 17 C 1.717763 6.240398 9.564619 5.028949 5.928015 18 C 2.540231 6.274855 8.846410 4.134958 5.338601 19 C 8.191043 11.527642 12.410923 8.052568 9.166207 20 C 3.985398 7.570117 9.576353 4.820779 6.047586 21 C 4.698849 8.635689 10.918533 6.137255 7.033896 22 C 6.073530 9.870013 11.737655 7.027421 7.944471 23 C 6.757352 10.156360 11.348655 6.831149 7.990434 24 C 6.293083 9.273973 10.065188 5.680231 7.137422 25 C 4.977056 7.951029 9.106331 4.542168 6.114336 26 C 5.237172 2.370959 3.619282 2.352255 2.969693 27 C 6.417427 3.622727 2.345928 2.645530 3.586038 28 C 7.574525 4.074474 1.341556 4.031443 4.587728 29 C 7.795275 3.615827 2.347506 4.941598 5.063318 30 C 6.859037 2.344670 3.606016 4.790957 4.645044 31 C 5.539320 1.354691 4.061545 3.675828 3.635071 32 H 8.040323 6.892392 6.634550 4.726610 3.121391 33 H 6.752776 3.380683 4.819891 4.219709 2.135455 34 H 4.197049 4.772954 5.746888 0.973076 3.156186 35 H 2.829448 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142780 10.642166 6.093055 6.854631 37 H 4.420109 8.620817 11.417249 6.629226 7.276898 38 H 6.774695 10.722896 12.777707 8.047475 8.791819 39 H 7.120378 9.736880 9.936254 5.870929 7.470561 40 H 4.915591 7.350743 8.112024 3.693101 5.618153 41 H 6.585803 4.512556 2.588095 2.256525 3.704496 42 H 8.827940 4.507056 2.584959 5.983988 6.025378 43 H 7.278149 2.555346 4.507364 5.757014 5.377796 44 H 4.105842 2.295231 6.118577 3.357970 2.080315 45 H 3.526860 3.832190 6.739247 2.715679 2.044150 46 H 4.207850 4.675081 5.556790 2.570019 5.122945 47 H 3.480987 4.404513 6.601881 3.911971 5.939084 48 H 4.616956 3.535664 4.887085 3.293606 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447660 6.414605 0.000000 9 N 9.190182 11.290154 7.630519 0.000000 10 C 1.319282 1.359562 5.732023 9.979185 0.000000 11 C 2.202630 1.318566 5.645625 11.345963 2.086793 12 C 2.430019 3.601009 3.344896 10.006707 3.469656 13 C 3.282663 4.356651 2.974067 10.027442 4.252446 14 C 4.606998 5.853982 2.479454 10.053552 5.703581 15 C 5.700235 6.844389 3.167959 10.355539 6.711070 16 C 4.724343 6.414004 1.300721 8.886791 5.983589 17 C 6.065132 8.057253 2.307928 7.753767 7.382709 18 C 5.265431 7.373971 1.381142 6.861435 6.570161 19 C 8.260947 10.415266 6.489956 1.157538 9.132978 20 C 5.649297 7.878222 2.466404 5.387166 6.875796 21 C 6.560154 8.810363 3.730928 4.830874 7.750911 22 C 7.282471 9.536648 4.876414 3.507834 8.368217 23 C 7.200783 9.415354 5.083659 2.596174 8.190248 24 C 6.378829 8.546127 4.250992 3.510431 7.362584 25 C 5.547811 7.735206 2.869658 4.834082 6.661036 26 C 3.987744 4.264528 4.440455 11.389589 4.582985 27 C 4.332512 4.299990 5.227953 11.612540 4.652974 28 C 5.402570 4.840032 6.576725 12.943876 5.477666 29 C 6.096975 5.319719 7.230972 14.001159 6.166655 30 C 5.857401 5.286997 6.687475 13.824781 6.113161 31 C 4.870273 4.779163 5.350012 12.580557 5.370569 32 H 2.098774 2.151100 6.358168 9.699301 1.080449 33 H 3.230766 2.148938 6.126415 12.281196 3.148186 34 H 3.150502 4.899666 2.014177 8.194377 4.260275 35 H 5.106709 6.113582 3.321533 10.946372 6.145229 36 H 6.940925 8.957841 3.350043 7.703747 8.247790 37 H 6.925713 9.130293 4.066797 5.637160 8.143812 38 H 8.114096 10.352554 5.836259 3.484154 9.172022 39 H 6.637082 8.692211 4.894430 3.489060 7.496896 40 H 5.131417 7.207561 2.519781 5.651058 6.214319 41 H 4.121581 4.356230 4.998770 10.840696 4.443320 42 H 7.034651 6.027887 8.306537 15.012985 6.976941 43 H 6.654318 5.975674 7.432191 14.712746 6.891118 44 H 3.260158 3.978139 4.038420 10.910282 4.128315 45 H 2.507685 4.192817 2.725438 9.139194 3.744964 46 H 5.566469 6.846308 2.972458 9.619737 6.560271 47 H 6.612983 7.848084 3.467486 10.531998 7.687564 48 H 6.029050 6.828492 4.172815 11.314987 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431633 2.956352 2.519633 1.506445 2.483365 17 C 7.213134 4.762219 4.813496 3.913986 4.678849 18 C 6.667166 4.353033 4.272872 3.670876 4.347064 19 C 10.385675 8.933497 8.946994 8.926930 9.259640 20 C 7.386333 5.330570 5.292675 4.938318 5.478917 21 C 8.372711 6.360322 6.527320 6.144205 6.769038 22 C 9.256049 7.441138 7.598465 7.344075 7.883146 23 C 9.257044 7.635318 7.636885 7.540431 7.922630 24 C 8.374759 6.804527 6.617275 6.602958 6.862171 25 C 7.393695 5.607238 5.359705 5.239840 5.551406 26 C 3.205042 2.505160 1.524030 2.531367 3.009602 27 C 3.569672 3.563509 2.535950 3.625587 3.681190 28 C 4.204112 4.693594 3.806596 4.771750 4.692899 29 C 4.523416 5.049162 4.346903 5.122644 5.146820 30 C 4.235858 4.365413 3.842879 4.415226 4.688501 31 C 3.582363 3.090258 2.554043 3.111855 3.648932 32 H 3.129744 4.454817 5.178715 6.607733 7.554656 33 H 1.081590 2.861298 3.526455 4.816835 5.837206 34 H 4.286252 2.623742 1.931510 2.535162 3.104360 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138283 5.720038 5.871753 4.950027 5.679496 37 H 8.608142 6.503344 6.806551 6.303174 7.046143 38 H 10.094323 8.299874 8.557978 8.275948 8.865312 39 H 8.629156 7.271574 6.968785 7.084552 7.205260 40 H 6.840856 5.127844 4.648334 4.614642 4.772330 41 H 3.862412 3.811517 2.736678 3.877045 3.824733 42 H 5.346665 6.093769 5.429759 6.175059 6.117195 43 H 4.899800 5.042318 4.687669 5.084944 5.405496 44 H 2.747930 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982374 4.193079 2.765703 2.163124 1.091755 47 H 6.787217 4.713366 3.502532 2.171119 1.092226 48 H 5.787528 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237166 5.763763 10.335499 6.785589 27 C 4.890113 7.258678 6.596398 10.621768 7.433172 28 C 6.140460 8.542990 7.946294 11.971169 8.814872 29 C 6.575292 8.973360 8.565770 12.989016 9.583415 30 C 5.852853 8.173780 7.947287 12.763682 9.096319 31 C 4.503861 6.807997 6.584597 11.500507 7.753969 32 H 6.773958 7.998831 7.095087 8.946395 7.191452 33 H 5.693392 7.603801 7.196349 11.290237 8.066536 34 H 2.520435 4.276881 3.260453 7.141401 3.854668 35 H 2.120298 4.255844 4.327321 9.806126 5.703013 36 H 3.489866 1.079702 2.208475 6.600048 2.934538 37 H 4.817412 2.737758 2.724222 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184770 5.878038 4.636286 2.673148 3.405366 40 H 3.773060 4.023581 2.683426 4.600161 2.149240 41 H 4.929687 7.190512 6.351825 9.893570 7.003713 42 H 7.640947 10.040321 9.644300 14.015372 10.657398 43 H 6.484590 8.710031 8.627452 13.633670 9.850296 44 H 3.350853 5.077157 4.945557 9.820701 6.065256 45 H 2.564660 3.917638 3.498753 8.054189 4.423628 46 H 2.756094 4.794451 4.178842 8.560509 5.074248 47 H 2.696591 4.495724 4.397934 9.428072 5.583098 48 H 3.437421 5.712130 5.401739 10.235175 6.524647 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093788 9.061955 7.971360 6.754727 27 C 8.751027 9.672307 9.444915 8.241364 7.146399 28 C 10.132828 11.058624 10.814646 9.593380 8.518179 29 C 10.859758 11.884550 11.769891 10.607421 9.452313 30 C 10.304330 11.425935 11.472125 10.405691 9.165777 31 C 8.940043 10.082324 10.183048 9.164748 7.896087 32 H 7.982298 8.432864 8.146314 7.365726 6.854272 33 H 9.077822 10.047900 10.109701 9.213155 8.150503 34 H 5.174320 6.057494 5.889044 4.773833 3.597132 35 H 6.796317 8.068478 8.396097 7.547152 6.170820 36 H 2.925987 4.245393 5.259718 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343129 9.149840 8.788603 7.530012 6.536115 42 H 11.939418 12.954796 12.814471 11.632906 10.497718 43 H 11.007509 12.181122 12.313522 11.296705 10.024915 44 H 7.008687 8.169662 8.492677 7.736776 6.502436 45 H 5.355990 6.449627 6.740536 6.029436 4.845815 46 H 6.431661 7.417017 7.286548 6.129616 4.898095 47 H 6.784149 7.936654 8.077202 7.109238 5.797289 48 H 7.829248 8.930229 8.921023 7.809532 6.527333 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485317 6.280362 7.059671 7.113785 33 H 3.026885 3.487304 3.855217 3.856308 3.435122 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287997 8.332393 9.610024 10.006615 9.160415 37 H 8.325717 9.172176 10.535254 11.145497 10.466500 38 H 10.066369 10.689636 12.075832 12.870025 12.364824 39 H 8.212243 8.300852 9.605829 10.714752 10.652791 40 H 5.947421 6.223838 7.576543 8.563055 8.369564 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950438 4.019818 45 H 3.456556 4.470871 5.687097 6.109394 5.412457 46 H 3.350326 3.701520 4.811675 5.527907 5.299259 47 H 4.010482 4.736434 5.665495 5.999400 5.443903 48 H 2.669619 3.181067 3.946565 4.291779 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409395 0.000000 33 H 2.986502 4.162658 0.000000 34 H 4.436317 4.886842 4.869240 0.000000 35 H 2.792342 7.124760 4.744674 3.536193 0.000000 36 H 7.799158 8.818216 8.532618 5.316183 5.198979 37 H 9.084516 8.445300 9.245014 5.701585 6.801163 38 H 11.008112 9.197427 10.888860 7.080191 8.937883 39 H 9.483493 7.405245 9.496124 5.052335 8.091735 40 H 7.155466 6.468714 7.561445 2.809085 5.629090 41 H 3.371488 5.128935 4.060113 3.180576 4.515075 42 H 3.388359 7.822326 4.617704 6.935595 6.025901 43 H 2.133850 7.911372 3.967269 6.558013 4.529555 44 H 2.788527 5.163079 2.713081 3.618781 2.592108 45 H 4.095023 4.590956 3.806555 2.511054 3.091581 46 H 4.293509 7.293229 6.157311 2.655541 3.062373 47 H 4.447100 8.529561 6.765455 3.931340 2.517695 48 H 3.119442 7.773440 5.643899 3.749571 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267232 8.877230 10.190187 7.484673 5.566166 42 H 11.068925 12.228631 13.944417 11.701683 9.589297 43 H 9.644346 11.083468 13.086457 11.598458 9.273425 44 H 5.964881 7.004241 8.971383 8.267009 6.075207 45 H 4.825022 5.460593 7.270229 6.604237 4.538307 46 H 5.807128 6.867424 8.445338 6.357611 4.010997 47 H 5.388784 6.974138 8.871883 7.525355 5.128733 48 H 6.710643 8.108241 9.922754 8.076025 5.683273 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530336 6.492395 6.135800 4.755697 4.369866 47 H 4.901908 6.921627 6.028562 4.926375 4.844849 48 H 3.519746 5.195811 4.634683 4.446657 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925538853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000007 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2395 2199. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 2 cycles NFock= 2 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 0.000000010 -0.000004227 -0.000002088 2 9 -0.000001135 -0.000001843 -0.000000533 3 9 0.000001940 0.000004349 0.000001552 4 8 0.000000777 0.000001275 0.000000412 5 7 -0.000002848 0.000001144 0.000001338 6 7 -0.000003035 0.000002015 0.000001989 7 7 -0.000004070 0.000003047 0.000002684 8 7 0.000000734 -0.000001444 -0.000000895 9 7 0.000001157 0.000001502 0.000000331 10 6 -0.000003723 0.000003298 0.000002831 11 6 -0.000003433 0.000001766 0.000002018 12 6 -0.000001919 -0.000000368 0.000000427 13 6 -0.000000066 -0.000000002 0.000000040 14 6 0.000000901 -0.000001575 -0.000001040 15 6 0.000002859 -0.000001137 -0.000001443 16 6 0.000000607 -0.000002193 -0.000001229 17 6 0.000000022 -0.000003821 -0.000001887 18 6 0.000000469 -0.000002233 -0.000001304 19 6 0.000001219 0.000000842 0.000000265 20 6 0.000000572 -0.000001431 -0.000000871 21 6 -0.000000158 -0.000002209 -0.000001094 22 6 -0.000000074 -0.000001423 -0.000000722 23 6 0.000000857 0.000000117 -0.000000298 24 6 0.000001620 0.000000897 -0.000000124 25 6 0.000001437 0.000000150 -0.000000392 26 6 0.000000167 0.000000677 0.000000269 27 6 0.000001107 0.000002229 0.000000757 28 6 0.000001197 0.000002825 0.000000951 29 6 0.000000555 0.000001872 0.000000759 30 6 -0.000000190 0.000000239 0.000000224 31 6 -0.000000458 -0.000000222 -0.000000079 32 1 -0.000004032 0.000004191 0.000003341 33 1 -0.000003447 0.000001284 0.000001719 34 1 0.000000669 0.000000843 0.000000217 35 1 0.000000318 -0.000002437 -0.000001322 36 1 -0.000000270 -0.000004832 -0.000002299 37 1 -0.000000877 -0.000003427 -0.000001413 38 1 -0.000000564 -0.000002085 -0.000000821 39 1 0.000002326 0.000002101 0.000000325 40 1 0.000002031 0.000000742 -0.000000265 41 1 0.000001521 0.000003025 0.000001035 42 1 0.000000735 0.000002348 0.000000945 43 1 -0.000000703 -0.000000541 -0.000000030 44 1 -0.000002628 -0.000001255 0.000000162 45 1 -0.000002173 -0.000000865 0.000000277 46 1 0.000003420 -0.000000198 -0.000001167 47 1 0.000003474 -0.000002252 -0.000002195 48 1 0.000003101 -0.000000755 -0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004832 RMS 0.000001835 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 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 Trust test= 0.00D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.17571298D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.979401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963142 7.935242 6.652537 2 9 0 -2.032135 10.792553 2.892811 3 9 0 2.331547 9.568307 -0.072454 4 8 0 1.107691 8.410917 4.417669 5 7 0 1.139575 11.153892 5.063903 6 7 0 2.169554 10.877976 5.888395 7 7 0 2.735976 12.511867 4.433103 8 7 0 -0.479086 7.355683 6.488463 9 7 0 3.707038 4.240081 12.055705 10 6 0 3.099800 11.716777 5.474195 11 6 0 1.497550 12.123472 4.200578 12 6 0 -0.086638 10.387409 5.130815 13 6 0 -0.046796 9.169974 4.171863 14 6 0 -1.327752 8.298846 4.358230 15 6 0 -1.293930 7.069427 3.440533 16 6 0 -1.458086 7.853065 5.791292 17 6 0 -2.195110 7.250863 8.028205 18 6 0 -0.874508 7.014123 7.766950 19 6 0 2.935981 4.712580 11.333133 20 6 0 0.108780 6.431312 8.698236 21 6 0 -0.140764 6.387433 10.075643 22 6 0 0.780824 5.822350 10.942779 23 6 0 1.975715 5.298404 10.436263 24 6 0 2.241136 5.346069 9.063875 25 6 0 1.310390 5.910216 8.204071 26 6 0 0.049446 9.668485 2.734890 27 6 0 1.164462 9.370400 1.952916 28 6 0 1.249250 9.868017 0.661425 29 6 0 0.262432 10.663458 0.101305 30 6 0 -0.854622 10.967629 0.872838 31 6 0 -0.938857 10.468350 2.161496 32 1 0 4.072565 11.761436 5.942279 33 1 0 0.829902 12.506522 3.440738 34 1 0 1.008737 8.009140 5.298385 35 1 0 -2.196727 8.914558 4.111022 36 1 0 -2.751904 7.043239 8.929664 37 1 0 -1.053396 6.814279 10.477938 38 1 0 0.587630 5.791355 12.009054 39 1 0 3.170233 4.940108 8.680007 40 1 0 1.505413 5.945561 7.138527 41 1 0 1.961444 8.760595 2.358361 42 1 0 0.373066 11.032110 -0.911290 43 1 0 -1.659555 11.585356 0.492302 44 1 0 -0.930293 11.037364 4.891330 45 1 0 -0.179742 10.045085 6.163217 46 1 0 -0.401005 6.477165 3.649908 47 1 0 -2.177282 6.448380 3.604689 48 1 0 -1.274168 7.375575 2.392168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813163 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668253 4.225623 4.795684 0.000000 5 N 5.451216 3.860564 5.506091 2.818253 0.000000 6 N 5.965582 5.160912 6.105178 3.062184 1.347877 7 N 7.638804 5.297492 5.397050 4.412408 2.188720 8 N 2.556041 5.210830 7.472683 2.814172 4.367589 9 N 9.345574 12.642454 13.318191 9.082514 10.162576 10 C 7.242083 5.818461 5.997620 4.001682 2.080302 11 C 6.591748 3.992527 5.048091 3.739276 1.346685 12 C 4.074683 2.992952 5.795908 2.416924 1.447609 13 C 4.022857 2.865363 4.881538 1.403364 2.477730 14 C 2.840872 2.976942 5.884978 2.438744 3.838876 15 C 3.721945 3.834920 5.632900 2.919276 5.023956 16 C 1.735998 4.167891 7.189360 2.963317 4.262910 17 C 1.717763 6.240384 9.564614 5.028935 5.927972 18 C 2.540230 6.274860 8.846406 4.134952 5.338603 19 C 8.191043 11.527675 12.410916 8.052576 9.166288 20 C 3.985398 7.570132 9.576347 4.820779 6.047618 21 C 4.698850 8.635707 10.918523 6.137246 7.033914 22 C 6.073531 9.870038 11.737644 7.027416 7.944509 23 C 6.757352 10.156388 11.348649 6.831155 7.990502 24 C 6.293082 9.273999 10.065187 5.680248 7.137508 25 C 4.977055 7.951049 9.106331 4.542184 6.114408 26 C 5.237154 2.370959 3.619282 2.352256 2.969700 27 C 6.417416 3.622727 2.345928 2.645532 3.586043 28 C 7.574516 4.074474 1.341556 4.031446 4.587736 29 C 7.795263 3.615827 2.347506 4.941600 5.063328 30 C 6.859019 2.344670 3.606016 4.790958 4.645056 31 C 5.539298 1.354690 4.061545 3.675828 3.635082 32 H 8.040237 6.892413 6.634605 4.726615 3.121391 33 H 6.752735 3.380705 4.819810 4.219662 2.135455 34 H 4.197025 4.772953 5.746890 0.973076 3.156195 35 H 2.829444 2.244548 6.199526 3.356616 4.129590 36 H 2.454710 7.142760 10.642160 6.093038 6.854574 37 H 4.420112 8.620832 11.417236 6.629209 7.276891 38 H 6.774696 10.722921 12.777694 8.047465 8.791847 39 H 7.120376 9.736908 9.936256 5.870955 7.470669 40 H 4.915588 7.350760 8.112030 3.693132 5.618239 41 H 6.585796 4.512556 2.588095 2.256528 3.704497 42 H 8.827930 4.507057 2.584959 5.983990 6.025388 43 H 7.278129 2.555346 4.507364 5.757015 5.377809 44 H 4.105786 2.295227 6.118568 3.357969 2.080316 45 H 3.526782 3.832182 6.739249 2.715682 2.044148 46 H 4.207888 4.675079 5.556796 2.570023 5.122943 47 H 3.481051 4.404507 6.601884 3.911974 5.939082 48 H 4.616991 3.535660 4.887087 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447688 6.414621 0.000000 9 N 9.190279 11.290237 7.630518 0.000000 10 C 1.319282 1.359562 5.732042 9.979278 0.000000 11 C 2.202630 1.318566 5.645646 11.346044 2.086793 12 C 2.430018 3.601009 3.344935 10.006784 3.469656 13 C 3.282676 4.356640 2.974081 10.027467 4.252451 14 C 4.607002 5.853975 2.479451 10.053547 5.703581 15 C 5.700245 6.844376 3.167931 10.355485 6.711073 16 C 4.724330 6.413990 1.300721 8.886790 5.983573 17 C 6.065066 8.057203 2.307928 7.753769 7.382643 18 C 5.265420 7.373962 1.381142 6.861436 6.570145 19 C 8.261035 10.415339 6.489955 1.157538 9.133059 20 C 5.649320 7.878240 2.466403 5.387166 6.875811 21 C 6.560152 8.810367 3.730929 4.830874 7.750902 22 C 7.282494 9.536673 4.876415 3.507835 8.368233 23 C 7.200855 9.415412 5.083658 2.596174 8.190312 24 C 6.378934 8.546202 4.250989 3.510431 7.362678 25 C 5.547897 7.735263 2.869654 4.834082 6.661108 26 C 3.987772 4.264527 4.440463 11.389607 4.583007 27 C 4.332551 4.299977 5.227955 11.612546 4.653002 28 C 5.402611 4.840026 6.576727 12.943880 5.477701 29 C 6.097012 5.319729 7.230976 14.001170 6.166692 30 C 5.857430 5.287017 6.687482 13.824802 6.113195 31 C 4.870297 4.779180 5.350021 12.580583 5.370595 32 H 2.098775 2.151100 6.358184 9.699400 1.080449 33 H 3.230766 2.148938 6.126436 12.281271 3.148186 34 H 3.150528 4.899654 2.014177 8.194389 4.260284 35 H 5.106709 6.113585 3.321537 10.946377 6.145232 36 H 6.940841 8.957777 3.350043 7.703750 8.247706 37 H 6.925673 9.130272 4.066800 5.637160 8.143769 38 H 8.114103 10.352570 5.836260 3.484155 9.172023 39 H 6.637223 8.692313 4.894425 3.489060 7.497028 40 H 5.131533 7.207633 2.519774 5.651059 6.214419 41 H 4.121620 4.356202 4.998770 10.840693 4.443341 42 H 7.034689 6.027899 8.306540 15.012994 6.976981 43 H 6.654343 5.975703 7.432199 14.712773 6.891153 44 H 3.260153 3.978148 4.038464 10.910370 4.128315 45 H 2.507673 4.192817 2.725487 9.139286 3.744956 46 H 5.566483 6.846289 2.972420 9.619666 6.560273 47 H 6.612989 7.848073 3.467451 10.531927 7.687565 48 H 6.029066 6.828482 4.172791 11.314932 6.890321 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333014 1.550266 0.000000 14 C 4.757620 2.549381 1.560270 0.000000 15 C 5.823521 3.914538 2.549997 1.534530 0.000000 16 C 5.431623 2.956349 2.519631 1.506444 2.483365 17 C 7.213098 4.762189 4.813482 3.913987 4.678865 18 C 6.667167 4.353046 4.272874 3.670874 4.347052 19 C 10.385748 8.933570 8.947017 8.926925 9.259590 20 C 7.386359 5.330609 5.292686 4.938315 5.478889 21 C 8.372730 6.360351 6.527326 6.144204 6.769017 22 C 9.256085 7.441182 7.598476 7.344073 7.883115 23 C 9.257104 7.635382 7.636905 7.540426 7.922584 24 C 8.374830 6.804602 6.617300 6.602950 6.862115 25 C 7.393750 5.607304 5.359728 5.239832 5.551356 26 C 3.205028 2.505160 1.524030 2.531367 3.009600 27 C 3.569641 3.563509 2.535950 3.625588 3.681191 28 C 4.204086 4.693592 3.806597 4.771751 4.692900 29 C 4.523406 5.049160 4.346902 5.122644 5.146821 30 C 4.235863 4.365411 3.842878 4.415225 4.688499 31 C 3.582368 3.090256 2.554042 3.111853 3.648930 32 H 3.129744 4.454817 5.178724 6.607735 7.554664 33 H 1.081590 2.861301 3.526428 4.816824 5.837179 34 H 4.286239 2.623755 1.931512 2.535153 3.104344 35 H 4.894163 2.767986 2.165904 1.093312 2.160812 36 H 8.138236 5.719998 5.871736 4.950027 5.679519 37 H 8.608142 6.503354 6.806550 6.303177 7.046136 38 H 10.094353 8.299912 8.557986 8.275947 8.865285 39 H 8.629245 7.271661 6.968816 7.084542 7.205195 40 H 6.840920 5.127918 4.648364 4.614631 4.772269 41 H 3.862370 3.811517 2.736679 3.877048 3.824736 42 H 5.346656 6.093767 5.429758 6.175059 6.117196 43 H 4.899815 5.042315 4.687668 5.084942 5.405493 44 H 2.747943 1.091580 2.187543 2.818092 4.240467 45 H 3.314355 1.091654 2.179216 2.761386 4.184371 46 H 5.982352 4.193080 2.765705 2.163123 1.091755 47 H 6.787205 4.713365 3.502532 2.171118 1.092227 48 H 5.787512 4.240467 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229633 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316093 5.196790 4.265290 1.438637 2.790997 24 C 5.538869 4.937725 3.764526 2.456349 2.420410 25 C 4.154591 3.757233 2.486658 3.723963 1.399860 26 C 3.861347 6.237155 5.763763 10.335515 6.785595 27 C 4.890112 7.258670 6.596396 10.621772 7.433172 28 C 6.140459 8.542983 7.946292 11.971172 8.814871 29 C 6.575291 8.973352 8.565769 12.989026 9.583417 30 C 5.852851 8.173770 7.947288 12.763701 9.096327 31 C 4.503858 6.807986 6.584599 11.500530 7.753979 32 H 6.773940 7.998756 7.095064 8.946480 7.191461 33 H 5.693387 7.603782 7.196358 11.290305 8.066565 34 H 2.520423 4.276861 3.260443 7.141412 3.854666 35 H 2.120299 4.255843 4.327324 9.806131 5.703017 36 H 3.489866 1.079702 2.208476 6.600051 2.934540 37 H 4.817416 2.737757 2.724223 4.589513 2.159782 38 H 6.862664 5.071585 4.650640 2.671213 3.405930 39 H 6.184766 5.878039 4.636285 2.673148 3.405366 40 H 3.773054 4.023582 2.683424 4.600162 2.149239 41 H 4.929687 7.190505 6.351821 9.893568 7.003709 42 H 7.640946 10.040314 9.644299 14.015380 10.657400 43 H 6.484588 8.710021 8.627455 13.633694 9.850306 44 H 3.350859 5.077138 4.945581 9.820784 6.065304 45 H 2.564653 3.917597 3.498770 8.054277 4.423678 46 H 2.756093 4.794466 4.178823 8.560442 5.074208 47 H 2.696594 4.495752 4.397921 9.428007 5.583063 48 H 3.437422 5.712145 5.401728 10.235124 6.524620 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093795 9.061969 7.971376 6.754740 27 C 8.751022 9.672304 9.444918 8.241372 7.146406 28 C 10.132823 11.058621 10.814647 9.593385 8.518184 29 C 10.859759 11.884554 11.769899 10.607430 9.452320 30 C 10.304339 11.425948 11.472141 10.405707 9.165789 31 C 8.940054 10.082339 10.183067 9.164767 7.896102 32 H 7.982277 8.432870 8.146377 7.365828 6.854348 33 H 9.077852 10.047944 10.109759 9.213215 8.150550 34 H 5.174309 6.057489 5.889052 4.773853 3.597150 35 H 6.796326 8.068486 8.396102 7.547152 6.170819 36 H 2.925987 4.245394 5.259721 5.275305 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153993 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146543 1.083821 41 H 8.343118 9.149829 8.788599 7.530016 6.536120 42 H 11.939419 12.954799 12.814477 11.632913 10.497723 43 H 11.007522 12.181139 12.313542 11.296723 10.024928 44 H 7.008731 8.169720 8.492751 7.736855 6.502504 45 H 5.356026 6.449682 6.740616 6.029529 4.845898 46 H 6.431628 7.416971 7.286487 6.129545 4.898031 47 H 6.784126 7.936616 8.077143 7.109165 5.797224 48 H 7.829228 8.930199 8.920978 7.809477 6.527285 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554573 5.485357 6.280412 7.059721 7.113827 33 H 3.026844 3.487235 3.855145 3.856258 3.435102 34 H 3.200808 3.615168 5.001467 5.883198 5.640056 35 H 2.739970 4.020299 4.968255 5.018361 4.062287 36 H 7.287984 8.332383 9.610015 10.006604 9.160402 37 H 8.325716 9.172167 10.535247 11.145497 10.466507 38 H 10.066375 10.689631 12.075827 12.870029 12.364837 39 H 8.212264 8.300865 9.605838 10.714764 10.652809 40 H 5.947438 6.223851 7.576551 8.563063 8.369574 41 H 2.149832 1.082326 2.147836 3.406147 3.874017 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735681 3.975053 4.899988 4.950428 4.019809 45 H 3.456556 4.470874 5.687098 6.109393 5.412454 46 H 3.350327 3.701524 4.811679 5.527910 5.299260 47 H 4.010480 4.736434 5.665496 5.999399 5.443900 48 H 2.669616 3.181066 3.946565 4.291779 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409427 0.000000 33 H 2.986489 4.162658 0.000000 34 H 4.436318 4.886856 4.869217 0.000000 35 H 2.792339 7.124763 4.744678 3.536187 0.000000 36 H 7.799143 8.818119 8.532590 5.316162 5.198978 37 H 9.084524 8.445237 9.245032 5.701566 6.801177 38 H 11.008127 9.197412 10.888902 7.080182 8.937894 39 H 9.483515 7.405394 9.496194 5.052364 8.091733 40 H 7.155481 6.468823 7.561492 2.809122 5.629082 41 H 3.371488 5.128971 4.060037 3.180578 4.515076 42 H 3.388359 7.822380 4.617656 6.935596 6.025900 43 H 2.133850 7.911413 3.967269 6.558013 4.529553 44 H 2.788520 5.163077 2.713103 3.618794 2.592111 45 H 4.095019 4.590946 3.806565 2.511073 3.091573 46 H 4.293509 7.293237 6.157275 2.655522 3.062374 47 H 4.447096 8.529566 6.765436 3.931323 2.517695 48 H 3.119439 7.773456 5.643866 3.749555 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289451 4.958237 4.298490 0.000000 40 H 4.747401 4.295793 4.958643 2.481677 0.000000 41 H 8.267224 8.877215 10.190173 7.484684 5.566180 42 H 11.068916 12.228631 13.944420 11.701692 9.589303 43 H 9.644332 11.083480 13.086476 11.598477 9.273435 44 H 5.964850 7.004269 8.971438 8.267098 6.075278 45 H 4.824970 5.460605 7.270275 6.604344 4.538400 46 H 5.807150 6.867405 8.445297 6.357529 4.010921 47 H 5.388823 6.974135 8.871853 7.525268 5.128653 48 H 6.710664 8.108235 9.922729 8.075959 5.683215 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947198 4.492612 0.000000 45 H 4.550991 7.164388 6.059831 1.779224 0.000000 46 H 3.530342 6.492398 6.135800 4.755700 4.369866 47 H 4.901911 6.921627 6.028558 4.926378 4.844845 48 H 3.519746 5.195811 4.634681 4.446656 4.748143 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367028 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922334124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000067 0.000025 -0.000021 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2601. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2281 2084. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1360 733. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000110 -0.000004313 -0.000002156 2 9 -0.000001284 -0.000001757 -0.000000646 3 9 0.000001968 0.000004311 0.000001520 4 8 0.000000619 0.000001373 0.000000308 5 7 -0.000002662 0.000000669 0.000001433 6 7 -0.000003194 0.000002182 0.000002158 7 7 -0.000004135 0.000003682 0.000003193 8 7 0.000000886 -0.000001164 -0.000000906 9 7 0.000001344 0.000001496 0.000000525 10 6 -0.000003550 0.000002791 0.000002227 11 6 -0.000003400 0.000001866 0.000001787 12 6 -0.000002167 -0.000000197 0.000000559 13 6 0.000000104 -0.000000132 0.000000121 14 6 0.000000774 -0.000001385 -0.000001007 15 6 0.000002761 -0.000001252 -0.000001541 16 6 0.000000605 -0.000002129 -0.000001353 17 6 -0.000000045 -0.000003870 -0.000001960 18 6 0.000000376 -0.000002276 -0.000001193 19 6 0.000000653 0.000001054 -0.000000313 20 6 0.000000544 -0.000001444 -0.000000919 21 6 -0.000000213 -0.000002207 -0.000000810 22 6 0.000000075 -0.000001531 -0.000000634 23 6 0.000001037 0.000000059 -0.000000054 24 6 0.000001675 0.000000876 -0.000000023 25 6 0.000001668 0.000000028 -0.000000475 26 6 0.000000405 0.000000684 0.000000199 27 6 0.000000842 0.000002294 0.000000908 28 6 0.000001285 0.000002806 0.000000997 29 6 0.000000491 0.000001829 0.000000775 30 6 -0.000000237 0.000000340 0.000000185 31 6 -0.000000157 -0.000000345 -0.000000034 32 1 -0.000004098 0.000004153 0.000003306 33 1 -0.000003470 0.000001270 0.000001741 34 1 0.000000741 0.000000822 0.000000107 35 1 0.000000354 -0.000002559 -0.000001230 36 1 -0.000000237 -0.000004855 -0.000002298 37 1 -0.000000879 -0.000003429 -0.000001432 38 1 -0.000000607 -0.000002064 -0.000000892 39 1 0.000002321 0.000002149 0.000000296 40 1 0.000002039 0.000000762 -0.000000245 41 1 0.000001499 0.000002976 0.000001036 42 1 0.000000746 0.000002367 0.000000906 43 1 -0.000000733 -0.000000490 -0.000000034 44 1 -0.000002474 -0.000001388 0.000000326 45 1 -0.000002223 -0.000000818 0.000000187 46 1 0.000003470 -0.000000223 -0.000001139 47 1 0.000003529 -0.000002223 -0.000002204 48 1 0.000003063 -0.000000786 -0.000001300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004855 RMS 0.000001841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000093 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= 2.55D-11 DEPred=-4.98D-11 R=-5.11D-01 Trust test=-5.11D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.14770145D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56598 0.43402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 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0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D101 -3.10786 -0.00000 -0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 -0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 -0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 -0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000020 0.000004 NO Predicted change in Energy=-2.577333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963155 7.935206 6.652522 2 9 0 -2.032128 10.792567 2.892822 3 9 0 2.331540 9.568307 -0.072458 4 8 0 1.107687 8.410900 4.417659 5 7 0 1.139588 11.153876 5.063904 6 7 0 2.169579 10.877944 5.888375 7 7 0 2.735978 12.511864 4.433108 8 7 0 -0.479088 7.355686 6.488462 9 7 0 3.707046 4.240125 12.055721 10 6 0 3.099819 11.716751 5.474176 11 6 0 1.497549 12.123474 4.200594 12 6 0 -0.086627 10.387396 5.130821 13 6 0 -0.046796 9.169966 4.171862 14 6 0 -1.327757 8.298846 4.358228 15 6 0 -1.293944 7.069431 3.440524 16 6 0 -1.458091 7.853057 5.791288 17 6 0 -2.195121 7.250831 8.028191 18 6 0 -0.874514 7.014113 7.766945 19 6 0 2.935986 4.712614 11.333144 20 6 0 0.108777 6.431313 8.698235 21 6 0 -0.140771 6.387433 10.075641 22 6 0 0.780819 5.822361 10.942781 23 6 0 1.975717 5.298427 10.436271 24 6 0 2.241143 5.346093 9.063884 25 6 0 1.310395 5.910229 8.204075 26 6 0 0.049446 9.668486 2.734892 27 6 0 1.164458 9.370397 1.952914 28 6 0 1.249247 9.868020 0.661425 29 6 0 0.262432 10.663470 0.101311 30 6 0 -0.854617 10.967645 0.872848 31 6 0 -0.938853 10.468360 2.161503 32 1 0 4.072592 11.761400 5.942246 33 1 0 0.829889 12.506539 3.440773 34 1 0 1.008737 8.009126 5.298377 35 1 0 -2.196729 8.914564 4.111025 36 1 0 -2.751917 7.043193 8.929646 37 1 0 -1.053409 6.814271 10.477932 38 1 0 0.587621 5.791365 12.009055 39 1 0 3.170246 4.940142 8.680019 40 1 0 1.505422 5.945576 7.138531 41 1 0 1.961437 8.760585 2.358354 42 1 0 0.373067 11.032126 -0.911282 43 1 0 -1.659547 11.585379 0.492317 44 1 0 -0.930282 11.037354 4.891347 45 1 0 -0.179725 10.045066 6.163222 46 1 0 -0.401021 6.477163 3.649893 47 1 0 -2.177299 6.448387 3.604680 48 1 0 -1.274185 7.375584 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813177 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668260 4.225625 4.795681 0.000000 5 N 5.451243 3.860560 5.506087 2.818257 0.000000 6 N 5.965617 5.160908 6.105155 3.062177 1.347877 7 N 7.638830 5.297480 5.397057 4.412424 2.188721 8 N 2.556041 5.210826 7.472683 2.814170 4.367576 9 N 9.345574 12.642441 13.318192 9.082511 10.162543 10 C 7.242116 5.818452 5.997601 4.001684 2.080302 11 C 6.591769 3.992517 5.048108 3.739294 1.346685 12 C 4.074706 2.992955 5.795908 2.416924 1.447609 13 C 4.022867 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838876 15 C 3.721930 3.834923 5.632900 2.919274 5.023956 16 C 1.735999 4.167894 7.189360 2.963319 4.262913 17 C 1.717763 6.240391 9.564616 5.028941 5.927988 18 C 2.540231 6.274859 8.846407 4.134954 5.338602 19 C 8.191043 11.527664 12.410917 8.052573 9.166258 20 C 3.985398 7.570127 9.576348 4.820779 6.047605 21 C 4.698850 8.635700 10.918525 6.137249 7.033904 22 C 6.073531 9.870029 11.737646 7.027417 7.944493 23 C 6.757352 10.156378 11.348650 6.831153 7.990477 24 C 6.293082 9.273992 10.065187 5.680243 7.137479 25 C 4.977055 7.951044 9.106331 4.542179 6.114384 26 C 5.237161 2.370959 3.619282 2.352255 2.969696 27 C 6.417420 3.622727 2.345928 2.645530 3.586039 28 C 7.574520 4.074474 1.341556 4.031444 4.587731 29 C 7.795269 3.615827 2.347506 4.941598 5.063323 30 C 6.859027 2.344670 3.606016 4.790957 4.645050 31 C 5.539307 1.354691 4.061545 3.675828 3.635076 32 H 8.040273 6.892403 6.634575 4.726614 3.121391 33 H 6.752748 3.380694 4.819850 4.219685 2.135455 34 H 4.197035 4.772955 5.746887 0.973076 3.156193 35 H 2.829446 2.244551 6.199526 3.356615 4.129590 36 H 2.454710 7.142770 10.642162 6.093045 6.854596 37 H 4.420111 8.620825 11.417238 6.629213 7.276888 38 H 6.774696 10.722911 12.777696 8.047467 8.791833 39 H 7.120376 9.736900 9.936256 5.870948 7.470633 40 H 4.915588 7.350757 8.112029 3.693123 5.618212 41 H 6.585798 4.512556 2.588095 2.256525 3.704495 42 H 8.827935 4.507056 2.584959 5.983988 6.025383 43 H 7.278138 2.555346 4.507364 5.757014 5.377803 44 H 4.105806 2.295231 6.118573 3.357970 2.080316 45 H 3.526813 3.832188 6.739247 2.715680 2.044149 46 H 4.207873 4.675080 5.556794 2.570020 5.122943 47 H 3.481026 4.404511 6.601884 3.911972 5.939083 48 H 4.616977 3.535663 4.887088 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447678 6.414616 0.000000 9 N 9.190244 11.290211 7.630518 0.000000 10 C 1.319282 1.359562 5.732036 9.979248 0.000000 11 C 2.202630 1.318566 5.645638 11.346016 2.086793 12 C 2.430018 3.601009 3.344918 10.006754 3.469656 13 C 3.282670 4.356646 2.974075 10.027457 4.252449 14 C 4.607000 5.853979 2.479452 10.053549 5.703582 15 C 5.700240 6.844383 3.167942 10.355505 6.711072 16 C 4.724336 6.413996 1.300721 8.886790 5.983580 17 C 6.065094 8.057223 2.307928 7.753768 7.382671 18 C 5.265426 7.373967 1.381142 6.861435 6.570153 19 C 8.261004 10.415317 6.489955 1.157538 9.133033 20 C 5.649313 7.878236 2.466404 5.387166 6.875809 21 C 6.560152 8.810365 3.730928 4.830874 7.750906 22 C 7.282485 9.536663 4.876414 3.507835 8.368228 23 C 7.200830 9.415394 5.083658 2.596174 8.190292 24 C 6.378898 8.546182 4.250991 3.510431 7.362650 25 C 5.547869 7.735249 2.869657 4.834082 6.661088 26 C 3.987758 4.264527 4.440459 11.389600 4.582995 27 C 4.332531 4.299983 5.227954 11.612543 4.652987 28 C 5.402589 4.840029 6.576726 12.943877 5.477682 29 C 6.096993 5.319723 7.230974 14.001166 6.166672 30 C 5.857416 5.287006 6.687480 13.824794 6.113178 31 C 4.870286 4.779171 5.350018 12.580573 5.370582 32 H 2.098775 2.151100 6.358180 9.699369 1.080449 33 H 3.230766 2.148938 6.126428 12.281244 3.148186 34 H 3.150519 4.899664 2.014177 8.194384 4.260283 35 H 5.106710 6.113584 3.321535 10.946375 6.145231 36 H 6.940877 8.957802 3.350043 7.703748 8.247742 37 H 6.925686 9.130275 4.066798 5.637160 8.143783 38 H 8.114099 10.352562 5.836260 3.484154 9.172023 39 H 6.637176 8.692286 4.894428 3.489060 7.496988 40 H 5.131496 7.207616 2.519778 5.651058 6.214391 41 H 4.121599 4.356216 4.998769 10.840693 4.443330 42 H 7.034669 6.027892 8.306539 15.012990 6.976960 43 H 6.654331 5.975688 7.432196 14.712763 6.891135 44 H 3.260155 3.978143 4.038444 10.910334 4.128315 45 H 2.507679 4.192817 2.725466 9.139249 3.744960 46 H 5.566476 6.846299 2.972435 9.619693 6.560272 47 H 6.612986 7.848079 3.467464 10.531953 7.687565 48 H 6.029059 6.828488 4.172800 11.314953 6.890317 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333022 1.550266 0.000000 14 C 4.757623 2.549381 1.560270 0.000000 15 C 5.823529 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956349 2.519631 1.506444 2.483365 17 C 7.213111 4.762199 4.813487 3.913986 4.678858 18 C 6.667167 4.353039 4.272873 3.670875 4.347056 19 C 10.385723 8.933541 8.947008 8.926927 9.259609 20 C 7.386349 5.330592 5.292681 4.938316 5.478900 21 C 8.372720 6.360336 6.527322 6.144204 6.769025 22 C 9.256069 7.441162 7.598471 7.344073 7.883127 23 C 9.257083 7.635356 7.636897 7.540428 7.922601 24 C 8.374808 6.804574 6.617292 6.602953 6.862136 25 C 7.393734 5.607280 5.359720 5.239836 5.551374 26 C 3.205035 2.505160 1.524030 2.531367 3.009602 27 C 3.569656 3.563509 2.535950 3.625588 3.681192 28 C 4.204098 4.693593 3.806597 4.771751 4.692901 29 C 4.523410 5.049162 4.346903 5.122645 5.146822 30 C 4.235860 4.365413 3.842878 4.415226 4.688501 31 C 3.582365 3.090258 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178720 6.607735 7.554661 33 H 1.081590 2.861299 3.526441 4.816829 5.837193 34 H 4.286248 2.623750 1.931511 2.535157 3.104349 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138253 5.720012 5.871742 4.950027 5.679510 37 H 8.608136 6.503344 6.806548 6.303175 7.046139 38 H 10.094338 8.299893 8.557981 8.275947 8.865296 39 H 8.629220 7.271630 6.968806 7.084547 7.205219 40 H 6.840904 5.127893 4.648355 4.614636 4.772291 41 H 3.862391 3.811516 2.736678 3.877047 3.824736 42 H 5.346660 6.093768 5.429759 6.175059 6.117197 43 H 4.899808 5.042318 4.687669 5.084944 5.405496 44 H 2.747937 1.091580 2.187542 2.818090 4.240466 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982363 4.193079 2.765704 2.163124 1.091755 47 H 6.787211 4.713365 3.502532 2.171118 1.092226 48 H 5.787521 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237160 5.763763 10.335509 6.785593 27 C 4.890112 7.258673 6.596396 10.621770 7.433171 28 C 6.140460 8.542986 7.946292 11.971170 8.814870 29 C 6.575292 8.973356 8.565769 12.989021 9.583416 30 C 5.852853 8.173775 7.947288 12.763694 9.096324 31 C 4.503860 6.807991 6.584599 11.500522 7.753976 32 H 6.773949 7.998789 7.095076 8.946454 7.191462 33 H 5.693388 7.603786 7.196353 11.290281 8.066553 34 H 2.520428 4.276869 3.260447 7.141408 3.854667 35 H 2.120299 4.255844 4.327323 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817414 2.737758 2.724223 4.589512 2.159782 38 H 6.862664 5.071585 4.650640 2.671213 3.405930 39 H 6.184768 5.878038 4.636286 2.673148 3.405366 40 H 3.773057 4.023581 2.683425 4.600162 2.149239 41 H 4.929686 7.190507 6.351821 9.893567 7.003709 42 H 7.640946 10.040318 9.644300 14.015377 10.657399 43 H 6.484590 8.710026 8.627454 13.633685 9.850302 44 H 3.350854 5.077142 4.945568 9.820750 6.065283 45 H 2.564655 3.917612 3.498762 8.054241 4.423656 46 H 2.756093 4.794460 4.178831 8.560467 5.074224 47 H 2.696593 4.495741 4.397925 9.428030 5.583076 48 H 3.437422 5.712139 5.401732 10.235143 6.524631 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093791 9.061963 7.971371 6.754736 27 C 8.751022 9.672304 9.444916 8.241369 7.146404 28 C 10.132823 11.058620 10.814646 9.593383 8.518183 29 C 10.859757 11.884551 11.769895 10.607427 9.452319 30 C 10.304334 11.425942 11.472135 10.405702 9.165786 31 C 8.940049 10.082332 10.183060 9.164761 7.896098 32 H 7.982287 8.432870 8.146359 7.365798 6.854327 33 H 9.077837 10.047924 10.109738 9.213197 8.150537 34 H 5.174312 6.057491 5.889049 4.773847 3.597145 35 H 6.796322 8.068483 8.396100 7.547152 6.170820 36 H 2.925988 4.245394 5.259719 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343119 9.149831 8.788599 7.530014 6.536118 42 H 11.939417 12.954796 12.814475 11.632911 10.497722 43 H 11.007517 12.181132 12.313535 11.296718 10.024924 44 H 7.008709 8.169693 8.492720 7.736824 6.502478 45 H 5.356008 6.449657 6.740583 6.029493 4.845866 46 H 6.431641 7.416989 7.286510 6.129571 4.898054 47 H 6.784135 7.936631 8.077164 7.109191 5.797246 48 H 7.829236 8.930211 8.920995 7.809498 6.527303 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554558 5.485336 6.280385 7.059695 7.113805 33 H 3.026864 3.487269 3.855181 3.856283 3.435112 34 H 3.200808 3.615167 5.001465 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062289 36 H 7.287989 8.332387 9.610018 10.006609 9.160408 37 H 8.325714 9.172167 10.535247 11.145494 10.466502 38 H 10.066371 10.689631 12.075827 12.870025 12.364831 39 H 8.212258 8.300861 9.605836 10.714761 10.652804 40 H 5.947434 6.223849 7.576550 8.563062 8.369573 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899992 4.950434 4.019815 45 H 3.456556 4.470872 5.687097 6.109394 5.412456 46 H 3.350327 3.701523 4.811678 5.527909 5.299260 47 H 4.010482 4.736435 5.665498 5.999401 5.443904 48 H 2.669619 3.181069 3.946567 4.291781 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409411 0.000000 33 H 2.986495 4.162658 0.000000 34 H 4.436318 4.886853 4.869230 0.000000 35 H 2.792341 7.124762 4.744675 3.536189 0.000000 36 H 7.799150 8.818161 8.532598 5.316170 5.198979 37 H 9.084519 8.445260 9.245017 5.701572 6.801171 38 H 11.008120 9.197419 10.888881 7.080185 8.937890 39 H 9.483509 7.405349 9.496175 5.052355 8.091735 40 H 7.155478 6.468792 7.561482 2.809111 5.629086 41 H 3.371488 5.128952 4.060075 3.180575 4.515076 42 H 3.388359 7.822351 4.617679 6.935595 6.025902 43 H 2.133850 7.911392 3.967268 6.558013 4.529555 44 H 2.788525 5.163078 2.713092 3.618789 2.592109 45 H 4.095022 4.590951 3.806560 2.511066 3.091578 46 H 4.293509 7.293233 6.157292 2.655527 3.062373 47 H 4.447100 8.529564 6.765446 3.931328 2.517695 48 H 3.119442 7.773449 5.643883 3.749560 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267226 8.877217 10.190175 7.484681 5.566176 42 H 11.068920 12.228628 13.944416 11.701690 9.589303 43 H 9.644338 11.083474 13.086468 11.598472 9.273434 44 H 5.964859 7.004251 8.971411 8.267065 6.075253 45 H 4.824989 5.460594 7.270252 6.604304 4.538367 46 H 5.807142 6.867413 8.445314 6.357559 4.010948 47 H 5.388807 6.974137 8.871865 7.525298 5.128680 48 H 6.710656 8.108238 9.922739 8.075984 5.683237 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947205 4.492619 0.000000 45 H 4.550987 7.164389 6.059835 1.779224 0.000000 46 H 3.530340 6.492398 6.135801 4.755698 4.369866 47 H 4.901910 6.921629 6.028562 4.926376 4.844847 48 H 3.519747 5.195813 4.634683 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722904 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922847584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000030 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2848 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2957. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1279 224. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000053 -0.000004256 -0.000002080 2 9 -0.000001210 -0.000001800 -0.000000539 3 9 0.000002000 0.000004330 0.000001480 4 8 0.000000658 0.000001306 0.000000445 5 7 -0.000002761 0.000000865 0.000001572 6 7 -0.000002988 0.000002167 0.000001912 7 7 -0.000003814 0.000003217 0.000002862 8 7 0.000000794 -0.000001390 -0.000000857 9 7 0.000001257 0.000001469 0.000000426 10 6 -0.000003851 0.000003102 0.000002735 11 6 -0.000003515 0.000001869 0.000001882 12 6 -0.000002099 -0.000000382 0.000000447 13 6 0.000000093 0.000000086 -0.000000113 14 6 0.000000862 -0.000001504 -0.000001081 15 6 0.000002883 -0.000001200 -0.000001529 16 6 0.000000599 -0.000002151 -0.000001299 17 6 0.000000107 -0.000003866 -0.000001933 18 6 0.000000389 -0.000002264 -0.000001141 19 6 0.000001056 0.000000922 0.000000097 20 6 0.000000600 -0.000001452 -0.000000911 21 6 -0.000000173 -0.000002194 -0.000001133 22 6 -0.000000107 -0.000001431 -0.000000657 23 6 0.000000896 0.000000092 -0.000000187 24 6 0.000001663 0.000000902 -0.000000211 25 6 0.000001360 0.000000184 -0.000000385 26 6 0.000000401 0.000000610 0.000000167 27 6 0.000000831 0.000002338 0.000000854 28 6 0.000001193 0.000002726 0.000001214 29 6 0.000000668 0.000001832 0.000000658 30 6 -0.000000316 0.000000357 0.000000140 31 6 -0.000000210 -0.000000471 0.000000224 32 1 -0.000004086 0.000004185 0.000003302 33 1 -0.000003516 0.000001308 0.000001666 34 1 0.000000723 0.000000843 0.000000173 35 1 0.000000308 -0.000002478 -0.000001286 36 1 -0.000000247 -0.000004829 -0.000002335 37 1 -0.000000861 -0.000003442 -0.000001415 38 1 -0.000000573 -0.000002083 -0.000000840 39 1 0.000002346 0.000002108 0.000000322 40 1 0.000002048 0.000000741 -0.000000228 41 1 0.000001468 0.000003058 0.000000973 42 1 0.000000726 0.000002382 0.000000883 43 1 -0.000000768 -0.000000478 -0.000000067 44 1 -0.000002554 -0.000001283 0.000000231 45 1 -0.000002166 -0.000000834 0.000000201 46 1 0.000003396 -0.000000191 -0.000001161 47 1 0.000003463 -0.000002252 -0.000002186 48 1 0.000003080 -0.000000762 -0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004829 RMS 0.000001836 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 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= -2.77D-11 DEPred=-2.58D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.89792888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92696 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89790 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 -0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01023 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.616711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963143 7.935242 6.652536 2 9 0 -2.032136 10.792553 2.892809 3 9 0 2.331547 9.568308 -0.072454 4 8 0 1.107690 8.410916 4.417667 5 7 0 1.139575 11.153890 5.063905 6 7 0 2.169553 10.877973 5.888399 7 7 0 2.735977 12.511866 4.433110 8 7 0 -0.479086 7.355683 6.488461 9 7 0 3.707039 4.240083 12.055704 10 6 0 3.099799 11.716774 5.474200 11 6 0 1.497551 12.123471 4.200582 12 6 0 -0.086639 10.387408 5.130815 13 6 0 -0.046797 9.169974 4.171862 14 6 0 -1.327752 8.298845 4.358229 15 6 0 -1.293930 7.069426 3.440532 16 6 0 -1.458086 7.853065 5.791291 17 6 0 -2.195109 7.250864 8.028204 18 6 0 -0.874508 7.014124 7.766950 19 6 0 2.935981 4.712581 11.333132 20 6 0 0.108781 6.431314 8.698235 21 6 0 -0.140761 6.387438 10.075642 22 6 0 0.780827 5.822355 10.942779 23 6 0 1.975715 5.298406 10.436263 24 6 0 2.241135 5.346068 9.063874 25 6 0 1.310390 5.910214 8.204070 26 6 0 0.049445 9.668486 2.734889 27 6 0 1.164461 9.370401 1.952915 28 6 0 1.249249 9.868018 0.661424 29 6 0 0.262431 10.663459 0.101304 30 6 0 -0.854622 10.967629 0.872837 31 6 0 -0.938857 10.468350 2.161495 32 1 0 4.072564 11.761432 5.942286 33 1 0 0.829904 12.506522 3.440742 34 1 0 1.008737 8.009139 5.298383 35 1 0 -2.196728 8.914556 4.111021 36 1 0 -2.751903 7.043241 8.929664 37 1 0 -1.053392 6.814287 10.477938 38 1 0 0.587633 5.791362 12.009054 39 1 0 3.170231 4.940104 8.680005 40 1 0 1.505411 5.945558 7.138525 41 1 0 1.961444 8.760596 2.358361 42 1 0 0.373065 11.032110 -0.911291 43 1 0 -1.659556 11.585356 0.492301 44 1 0 -0.930293 11.037363 4.891330 45 1 0 -0.179744 10.045083 6.163216 46 1 0 -0.401004 6.477164 3.649907 47 1 0 -2.177282 6.448378 3.604689 48 1 0 -1.274169 7.375573 2.392167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813164 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668253 4.225624 4.795683 0.000000 5 N 5.451214 3.860566 5.506092 2.818252 0.000000 6 N 5.965579 5.160914 6.105181 3.062184 1.347877 7 N 7.638802 5.297495 5.397055 4.412408 2.188721 8 N 2.556041 5.210830 7.472682 2.814172 4.367585 9 N 9.345574 12.642454 13.318191 9.082515 10.162572 10 C 7.242080 5.818464 5.997624 4.001681 2.080302 11 C 6.591747 3.992531 5.048093 3.739276 1.346685 12 C 4.074682 2.992953 5.795908 2.416924 1.447609 13 C 4.022857 2.865364 4.881538 1.403364 2.477730 14 C 2.840872 2.976943 5.884977 2.438744 3.838875 15 C 3.721945 3.834922 5.632900 2.919275 5.023956 16 C 1.735999 4.167892 7.189359 2.963317 4.262908 17 C 1.717763 6.240384 9.564613 5.028935 5.927967 18 C 2.540230 6.274860 8.846406 4.134952 5.338599 19 C 8.191043 11.527675 12.410916 8.052576 9.166283 20 C 3.985398 7.570132 9.576347 4.820779 6.047613 21 C 4.698850 8.635706 10.918521 6.137245 7.033906 22 C 6.073531 9.870037 11.737643 7.027416 7.944503 23 C 6.757352 10.156388 11.348648 6.831155 7.990498 24 C 6.293082 9.274001 10.065187 5.680249 7.137506 25 C 4.977055 7.951050 9.106332 4.542185 6.114405 26 C 5.237154 2.370959 3.619282 2.352256 2.969701 27 C 6.417416 3.622727 2.345928 2.645531 3.586044 28 C 7.574516 4.074474 1.341556 4.031445 4.587737 29 C 7.795264 3.615827 2.347506 4.941599 5.063330 30 C 6.859020 2.344670 3.606016 4.790957 4.645058 31 C 5.539298 1.354691 4.061545 3.675827 3.635083 32 H 8.040233 6.892416 6.634609 4.726615 3.121391 33 H 6.752735 3.380709 4.819811 4.219660 2.135455 34 H 4.197025 4.772954 5.746888 0.973076 3.156193 35 H 2.829443 2.244549 6.199526 3.356616 4.129591 36 H 2.454710 7.142760 10.642159 6.093038 6.854570 37 H 4.420112 8.620830 11.417234 6.629207 7.276882 38 H 6.774697 10.722920 12.777692 8.047464 8.791839 39 H 7.120376 9.736910 9.936257 5.870957 7.470668 40 H 4.915587 7.350762 8.112031 3.693135 5.618239 41 H 6.585795 4.512556 2.588095 2.256527 3.704497 42 H 8.827930 4.507057 2.584959 5.983989 6.025391 43 H 7.278130 2.555346 4.507364 5.757015 5.377812 44 H 4.105786 2.295229 6.118569 3.357969 2.080316 45 H 3.526779 3.832183 6.739249 2.715682 2.044148 46 H 4.207888 4.675080 5.556796 2.570022 5.122942 47 H 3.481051 4.404509 6.601885 3.911973 5.939082 48 H 4.616991 3.535662 4.887088 3.293606 5.219198 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447684 6.414617 0.000000 9 N 9.190273 11.290231 7.630518 0.000000 10 C 1.319282 1.359561 5.732038 9.979271 0.000000 11 C 2.202630 1.318567 5.645643 11.346039 2.086793 12 C 2.430018 3.601010 3.344933 10.006783 3.469656 13 C 3.282677 4.356641 2.974081 10.027466 4.252451 14 C 4.607001 5.853976 2.479451 10.053547 5.703581 15 C 5.700245 6.844378 3.167931 10.355484 6.711073 16 C 4.724327 6.413988 1.300721 8.886790 5.983570 17 C 6.065061 8.057199 2.307928 7.753768 7.382638 18 C 5.265414 7.373957 1.381142 6.861435 6.570139 19 C 8.261029 10.415333 6.489955 1.157538 9.133052 20 C 5.649314 7.878234 2.466403 5.387166 6.875804 21 C 6.560143 8.810358 3.730929 4.830874 7.750892 22 C 7.282485 9.536664 4.876414 3.507835 8.368223 23 C 7.200849 9.415405 5.083658 2.596174 8.190304 24 C 6.378930 8.546199 4.250989 3.510431 7.362673 25 C 5.547894 7.735260 2.869655 4.834082 6.661104 26 C 3.987773 4.264529 4.440462 11.389607 4.583008 27 C 4.332553 4.299980 5.227955 11.612546 4.653004 28 C 5.402613 4.840031 6.576727 12.943879 5.477704 29 C 6.097015 5.319735 7.230975 14.001170 6.166696 30 C 5.857433 5.287022 6.687482 13.824802 6.113199 31 C 4.870299 4.779183 5.350021 12.580582 5.370598 32 H 2.098774 2.151100 6.358179 9.699391 1.080449 33 H 3.230766 2.148938 6.126434 12.281266 3.148186 34 H 3.150527 4.899653 2.014177 8.194389 4.260282 35 H 5.106710 6.113588 3.321537 10.946377 6.145232 36 H 6.940835 8.957772 3.350043 7.703749 8.247700 37 H 6.925662 9.130261 4.066800 5.637160 8.143757 38 H 8.114093 10.352559 5.836260 3.484155 9.172012 39 H 6.637222 8.692311 4.894426 3.489060 7.497026 40 H 5.131533 7.207633 2.519775 5.651058 6.214418 41 H 4.121622 4.356204 4.998770 10.840693 4.443343 42 H 7.034693 6.027905 8.306540 15.012994 6.976986 43 H 6.654347 5.975709 7.432199 14.712773 6.891157 44 H 3.260153 3.978148 4.038463 10.910368 4.128315 45 H 2.507673 4.192817 2.725484 9.139285 3.744956 46 H 5.566482 6.846289 2.972420 9.619666 6.560272 47 H 6.612988 7.848075 3.467451 10.531926 7.687565 48 H 6.029068 6.828486 4.172791 11.314932 6.890323 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333014 1.550266 0.000000 14 C 4.757621 2.549381 1.560270 0.000000 15 C 5.823523 3.914539 2.549997 1.534530 0.000000 16 C 5.431622 2.956348 2.519630 1.506444 2.483365 17 C 7.213094 4.762186 4.813481 3.913986 4.678865 18 C 6.667163 4.353043 4.272873 3.670874 4.347052 19 C 10.385743 8.933568 8.947017 8.926925 9.259590 20 C 7.386354 5.330606 5.292685 4.938315 5.478889 21 C 8.372723 6.360347 6.527324 6.144204 6.769017 22 C 9.256078 7.441178 7.598475 7.344073 7.883115 23 C 9.257099 7.635380 7.636905 7.540427 7.922584 24 C 8.374827 6.804601 6.617301 6.602950 6.862115 25 C 7.393748 5.607303 5.359729 5.239833 5.551355 26 C 3.205030 2.505160 1.524030 2.531367 3.009602 27 C 3.569643 3.563509 2.535950 3.625588 3.681192 28 C 4.204088 4.693593 3.806596 4.771751 4.692901 29 C 4.523410 5.049162 4.346903 5.122645 5.146822 30 C 4.235867 4.365413 3.842878 4.415225 4.688501 31 C 3.582371 3.090257 2.554042 3.111853 3.648932 32 H 3.129744 4.454817 5.178725 6.607734 7.554664 33 H 1.081590 2.861301 3.526428 4.816825 5.837181 34 H 4.286238 2.623755 1.931512 2.535153 3.104343 35 H 4.894165 2.767987 2.165905 1.093312 2.160812 36 H 8.138232 5.719995 5.871735 4.950027 5.679519 37 H 8.608133 6.503348 6.806548 6.303176 7.046136 38 H 10.094345 8.299907 8.557984 8.275947 8.865286 39 H 8.629244 7.271662 6.968818 7.084543 7.205194 40 H 6.840920 5.127919 4.648365 4.614632 4.772268 41 H 3.862370 3.811517 2.736678 3.877047 3.824736 42 H 5.346660 6.093768 5.429759 6.175059 6.117198 43 H 4.899820 5.042317 4.687668 5.084943 5.405495 44 H 2.747943 1.091580 2.187543 2.818093 4.240468 45 H 3.314355 1.091654 2.179216 2.761385 4.184370 46 H 5.982352 4.193080 2.765705 2.163124 1.091755 47 H 6.787206 4.713365 3.502533 2.171118 1.092226 48 H 5.787515 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316093 5.196789 4.265289 1.438637 2.790997 24 C 5.538869 4.937725 3.764526 2.456349 2.420410 25 C 4.154591 3.757233 2.486658 3.723963 1.399860 26 C 3.861347 6.237155 5.763762 10.335515 6.785595 27 C 4.890111 7.258669 6.596395 10.621772 7.433171 28 C 6.140459 8.542982 7.946291 11.971172 8.814870 29 C 6.575291 8.973352 8.565769 12.989025 9.583417 30 C 5.852851 8.173770 7.947288 12.763701 9.096326 31 C 4.503858 6.807985 6.584599 11.500530 7.753979 32 H 6.773937 7.998750 7.095057 8.946471 7.191453 33 H 5.693386 7.603779 7.196355 11.290301 8.066561 34 H 2.520424 4.276861 3.260443 7.141412 3.854666 35 H 2.120299 4.255843 4.327323 9.806131 5.703017 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817416 2.737757 2.724223 4.589513 2.159782 38 H 6.862664 5.071585 4.650640 2.671213 3.405930 39 H 6.184766 5.878038 4.636285 2.673148 3.405366 40 H 3.773054 4.023581 2.683424 4.600162 2.149239 41 H 4.929686 7.190504 6.351820 9.893567 7.003708 42 H 7.640946 10.040314 9.644299 14.015380 10.657399 43 H 6.484588 8.710021 8.627455 13.633694 9.850306 44 H 3.350858 5.077136 4.945579 9.820782 6.065302 45 H 2.564651 3.917593 3.498767 8.054276 4.423675 46 H 2.756093 4.794466 4.178824 8.560442 5.074209 47 H 2.696594 4.495752 4.397920 9.428005 5.583062 48 H 3.437422 5.712145 5.401728 10.235124 6.524620 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093794 9.061968 7.971377 6.754741 27 C 8.751021 9.672303 9.444917 8.241372 7.146406 28 C 10.132821 11.058619 10.814647 9.593385 8.518184 29 C 10.859758 11.884553 11.769899 10.607430 9.452321 30 C 10.304337 11.425947 11.472141 10.405708 9.165790 31 C 8.940052 10.082338 10.183067 9.164768 7.896103 32 H 7.982265 8.432858 8.146368 7.365822 6.854343 33 H 9.077846 10.047938 10.109755 9.213213 8.150548 34 H 5.174309 6.057489 5.889052 4.773854 3.597152 35 H 6.796326 8.068486 8.396102 7.547152 6.170819 36 H 2.925987 4.245394 5.259720 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343116 9.149828 8.788599 7.530016 6.536120 42 H 11.939418 12.954798 12.814477 11.632914 10.497724 43 H 11.007521 12.181138 12.313542 11.296724 10.024929 44 H 7.008727 8.169716 8.492749 7.736855 6.502504 45 H 5.356022 6.449678 6.740614 6.029529 4.845898 46 H 6.431629 7.416972 7.286487 6.129544 4.898030 47 H 6.784126 7.936616 8.077142 7.109163 5.797222 48 H 7.829228 8.930199 8.920978 7.809477 6.527285 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391256 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554575 5.485360 6.280416 7.059726 7.113831 33 H 3.026845 3.487235 3.855147 3.856261 3.435106 34 H 3.200808 3.615167 5.001466 5.883198 5.640056 35 H 2.739971 4.020299 4.968256 5.018361 4.062288 36 H 7.287983 8.332383 9.610014 10.006604 9.160401 37 H 8.325714 9.172165 10.535245 11.145495 10.466505 38 H 10.066373 10.689629 12.075826 12.870027 12.364836 39 H 8.212265 8.300866 9.605839 10.714766 10.652811 40 H 5.947440 6.223853 7.576553 8.563065 8.369576 41 H 2.149832 1.082326 2.147835 3.406146 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409440 3.874854 3.382159 2.167212 1.083657 44 H 2.735681 3.975052 4.899988 4.950429 4.019810 45 H 3.456556 4.470874 5.687098 6.109393 5.412454 46 H 3.350328 3.701524 4.811679 5.527910 5.299261 47 H 4.010482 4.736435 5.665498 5.999401 5.443903 48 H 2.669618 3.181068 3.946567 4.291781 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409429 0.000000 33 H 2.986492 4.162658 0.000000 34 H 4.436317 4.886854 4.869216 0.000000 35 H 2.792340 7.124763 4.744681 3.536187 0.000000 36 H 7.799142 8.818112 8.532587 5.316162 5.198977 37 H 9.084521 8.445224 9.245025 5.701565 6.801176 38 H 11.008125 9.197399 10.888895 7.080182 8.937894 39 H 9.483517 7.405391 9.496193 5.052366 8.091733 40 H 7.155483 6.468822 7.561492 2.809124 5.629083 41 H 3.371487 5.128973 4.060036 3.180577 4.515076 42 H 3.388359 7.822386 4.617659 6.935595 6.025901 43 H 2.133850 7.911418 3.967274 6.558013 4.529554 44 H 2.788521 5.163077 2.713104 3.618794 2.592113 45 H 4.095019 4.590946 3.806565 2.511074 3.091573 46 H 4.293510 7.293236 6.157275 2.655520 3.062374 47 H 4.447098 8.529565 6.765438 3.931322 2.517695 48 H 3.119441 7.773458 5.643870 3.749555 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747400 4.295793 4.958643 2.481677 0.000000 41 H 8.267223 8.877212 10.190171 7.484685 5.566182 42 H 11.068916 12.228628 13.944418 11.701694 9.589305 43 H 9.644331 11.083478 13.086475 11.598479 9.273437 44 H 5.964848 7.004264 8.971433 8.267099 6.075280 45 H 4.824966 5.460598 7.270270 6.604345 4.538401 46 H 5.807151 6.867406 8.445298 6.357528 4.010920 47 H 5.388823 6.974136 8.871853 7.525265 5.128650 48 H 6.710664 8.108235 9.922729 8.075959 5.683215 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467857 5.947200 4.492614 0.000000 45 H 4.550991 7.164389 6.059832 1.779224 0.000000 46 H 3.530342 6.492399 6.135801 4.755701 4.369865 47 H 4.901911 6.921629 6.028561 4.926379 4.844844 48 H 3.519747 5.195813 4.634683 4.446659 4.748143 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922779866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000027 0.000010 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3115 1522. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000071 -0.000004274 -0.000002139 2 9 -0.000001183 -0.000001808 -0.000000572 3 9 0.000001945 0.000004309 0.000001563 4 8 0.000000766 0.000001337 0.000000280 5 7 -0.000002662 0.000001141 0.000001257 6 7 -0.000003143 0.000001856 0.000002044 7 7 -0.000004376 0.000003422 0.000002983 8 7 0.000000844 -0.000001172 -0.000000878 9 7 0.000001236 0.000001558 0.000000425 10 6 -0.000003558 0.000003067 0.000002450 11 6 -0.000003363 0.000001783 0.000001919 12 6 -0.000001977 -0.000000239 0.000000486 13 6 -0.000000025 -0.000000202 0.000000198 14 6 0.000000790 -0.000001481 -0.000001015 15 6 0.000002771 -0.000001170 -0.000001447 16 6 0.000000635 -0.000002234 -0.000001273 17 6 -0.000000097 -0.000003909 -0.000001967 18 6 0.000000450 -0.000002210 -0.000001330 19 6 0.000000923 0.000000916 -0.000000050 20 6 0.000000519 -0.000001428 -0.000000882 21 6 -0.000000208 -0.000002226 -0.000000870 22 6 0.000000082 -0.000001519 -0.000000696 23 6 0.000000942 0.000000104 -0.000000202 24 6 0.000001671 0.000000884 0.000000023 25 6 0.000001644 0.000000048 -0.000000450 26 6 0.000000100 0.000000739 0.000000384 27 6 0.000001154 0.000002173 0.000000738 28 6 0.000001234 0.000002896 0.000000785 29 6 0.000000414 0.000001877 0.000000858 30 6 -0.000000130 0.000000251 0.000000231 31 6 -0.000000432 -0.000000103 -0.000000308 32 1 -0.000004012 0.000004142 0.000003335 33 1 -0.000003425 0.000001273 0.000001830 34 1 0.000000687 0.000000812 0.000000215 35 1 0.000000343 -0.000002482 -0.000001291 36 1 -0.000000278 -0.000004873 -0.000002274 37 1 -0.000000899 -0.000003432 -0.000001427 38 1 -0.000000594 -0.000002076 -0.000000857 39 1 0.000002304 0.000002156 0.000000320 40 1 0.000002032 0.000000765 -0.000000284 41 1 0.000001569 0.000002931 0.000001074 42 1 0.000000749 0.000002337 0.000000981 43 1 -0.000000640 -0.000000557 0.000000019 44 1 -0.000002594 -0.000001299 0.000000230 45 1 -0.000002218 -0.000000887 0.000000297 46 1 0.000003475 -0.000000229 -0.000001144 47 1 0.000003524 -0.000002215 -0.000002201 48 1 0.000003082 -0.000000753 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004873 RMS 0.000001839 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 0.000000080 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= 1.77D-11 DEPred=-9.62D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.13794623D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 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 0.000199 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.418249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963170 7.935161 6.652505 2 9 0 -2.032119 10.792583 2.892837 3 9 0 2.331531 9.568308 -0.072463 4 8 0 1.107682 8.410878 4.417646 5 7 0 1.139603 11.153857 5.063905 6 7 0 2.169609 10.877905 5.888350 7 7 0 2.735981 12.511861 4.433111 8 7 0 -0.479090 7.355689 6.488461 9 7 0 3.707054 4.240179 12.055741 10 6 0 3.099842 11.716721 5.474151 11 6 0 1.497547 12.123475 4.200611 12 6 0 -0.086613 10.387379 5.130830 13 6 0 -0.046796 9.169957 4.171861 14 6 0 -1.327762 8.298845 4.358224 15 6 0 -1.293961 7.069435 3.440513 16 6 0 -1.458096 7.853047 5.791282 17 6 0 -2.195134 7.250791 8.028175 18 6 0 -0.874520 7.014100 7.766938 19 6 0 2.935991 4.712655 11.333160 20 6 0 0.108774 6.431313 8.698233 21 6 0 -0.140781 6.387432 10.075638 22 6 0 0.780812 5.822374 10.942785 23 6 0 1.975719 5.298454 10.436281 24 6 0 2.241152 5.346122 9.063895 25 6 0 1.310401 5.910244 8.204081 26 6 0 0.049446 9.668487 2.734894 27 6 0 1.164453 9.370395 1.952911 28 6 0 1.249242 9.868026 0.661425 29 6 0 0.262433 10.663487 0.101319 30 6 0 -0.854612 10.967666 0.872862 31 6 0 -0.938848 10.468373 2.161513 32 1 0 4.072624 11.761358 5.942204 33 1 0 0.829873 12.506558 3.440812 34 1 0 1.008738 8.009109 5.298366 35 1 0 -2.196731 8.914570 4.111028 36 1 0 -2.751933 7.043136 8.929624 37 1 0 -1.053426 6.814260 10.477924 38 1 0 0.587609 5.791377 12.009058 39 1 0 3.170262 4.940182 8.680035 40 1 0 1.505433 5.945592 7.138538 41 1 0 1.961429 8.760573 2.358345 42 1 0 0.373067 11.032149 -0.911272 43 1 0 -1.659538 11.585409 0.492337 44 1 0 -0.930268 11.037342 4.891368 45 1 0 -0.179703 10.045042 6.163228 46 1 0 -0.401041 6.477160 3.649875 47 1 0 -2.177320 6.448396 3.604668 48 1 0 -1.274205 7.375595 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813192 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668269 4.225626 4.795678 0.000000 5 N 5.451274 3.860554 5.506081 2.818262 0.000000 6 N 5.965660 5.160901 6.105125 3.062169 1.347877 7 N 7.638861 5.297465 5.397062 4.412443 2.188721 8 N 2.556041 5.210820 7.472683 2.814168 4.367562 9 N 9.345573 12.642426 13.318197 9.082509 10.162505 10 C 7.242156 5.818440 5.997575 4.001687 2.080302 11 C 6.591794 3.992504 5.048125 3.739314 1.346685 12 C 4.074733 2.992958 5.795908 2.416925 1.447609 13 C 4.022878 2.865367 4.881537 1.403364 2.477730 14 C 2.840871 2.976947 5.884977 2.438744 3.838876 15 C 3.721912 3.834926 5.632900 2.919273 5.023956 16 C 1.735999 4.167896 7.189360 2.963321 4.262917 17 C 1.717763 6.240398 9.564618 5.028948 5.928009 18 C 2.540231 6.274857 8.846409 4.134957 5.338601 19 C 8.191042 11.527649 12.410921 8.052571 9.166223 20 C 3.985398 7.570120 9.576351 4.820780 6.047592 21 C 4.698849 8.635691 10.918528 6.137253 7.033893 22 C 6.073531 9.870016 11.737650 7.027420 7.944474 23 C 6.757352 10.156366 11.348654 6.831152 7.990447 24 C 6.293083 9.273982 10.065190 5.680239 7.137444 25 C 4.977056 7.951037 9.106334 4.542175 6.114356 26 C 5.237169 2.370959 3.619282 2.352254 2.969690 27 C 6.417425 3.622727 2.345928 2.645528 3.586034 28 C 7.574524 4.074474 1.341556 4.031441 4.587724 29 C 7.795275 3.615827 2.347507 4.941597 5.063314 30 C 6.859036 2.344670 3.606016 4.790956 4.645041 31 C 5.539318 1.354691 4.061545 3.675827 3.635069 32 H 8.040317 6.892391 6.634537 4.726613 3.121391 33 H 6.752763 3.380678 4.819895 4.219713 2.135455 34 H 4.197047 4.772956 5.746885 0.973076 3.156190 35 H 2.829448 2.244553 6.199526 3.356615 4.129589 36 H 2.454710 7.142779 10.642165 6.093053 6.854624 37 H 4.420110 8.620815 11.417241 6.629219 7.276886 38 H 6.774696 10.722897 12.777700 8.047471 8.791816 39 H 7.120377 9.736891 9.936259 5.870940 7.470591 40 H 4.915589 7.350753 8.112031 3.693114 5.618180 41 H 6.585802 4.512557 2.588095 2.256522 3.704492 42 H 8.827940 4.507056 2.584959 5.983986 6.025374 43 H 7.278147 2.555345 4.507364 5.757014 5.377794 44 H 4.105827 2.295236 6.118579 3.357970 2.080315 45 H 3.526850 3.832195 6.739245 2.715679 2.044150 46 H 4.207856 4.675082 5.556793 2.570017 5.122944 47 H 3.480997 4.404515 6.601885 3.911970 5.939083 48 H 4.616961 3.535666 4.887090 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447668 6.414612 0.000000 9 N 9.190204 11.290182 7.630519 0.000000 10 C 1.319282 1.359562 5.732031 9.979214 0.000000 11 C 2.202630 1.318566 5.645630 11.345984 2.086793 12 C 2.430019 3.601009 3.344898 10.006717 3.469656 13 C 3.282663 4.356652 2.974068 10.027446 4.252446 14 C 4.606999 5.853983 2.479454 10.053552 5.703582 15 C 5.700235 6.844391 3.167956 10.355530 6.711070 16 C 4.724345 6.414005 1.300721 8.886790 5.983590 17 C 6.065130 8.057248 2.307928 7.753767 7.382706 18 C 5.265435 7.373974 1.381142 6.861435 6.570165 19 C 8.260968 10.415291 6.489956 1.157538 9.133004 20 C 5.649307 7.878232 2.466404 5.387165 6.875808 21 C 6.560155 8.810363 3.730927 4.830873 7.750912 22 C 7.282476 9.536654 4.876414 3.507834 8.368225 23 C 7.200801 9.415375 5.083659 2.596174 8.190271 24 C 6.378858 8.546159 4.250993 3.510431 7.362618 25 C 5.547838 7.735233 2.869659 4.834082 6.661065 26 C 3.987740 4.264526 4.440456 11.389593 4.582981 27 C 4.332506 4.299988 5.227953 11.612542 4.652968 28 C 5.402563 4.840028 6.576725 12.943877 5.477657 29 C 6.096969 5.319713 7.230972 14.001161 6.166646 30 C 5.857397 5.286991 6.687477 13.824785 6.113155 31 C 4.870271 4.779159 5.350014 12.580562 5.370564 32 H 2.098774 2.151100 6.358177 9.699336 1.080449 33 H 3.230766 2.148938 6.126418 12.281214 3.148186 34 H 3.150508 4.899675 2.014178 8.194380 4.260283 35 H 5.106710 6.113582 3.321533 10.946373 6.145229 36 H 6.940921 8.957834 3.350043 7.703745 8.247786 37 H 6.925703 9.130281 4.066796 5.637160 8.143802 38 H 8.114096 10.352554 5.836259 3.484154 9.172024 39 H 6.637121 8.692255 4.894431 3.489060 7.496942 40 H 5.131453 7.207598 2.519783 5.651058 6.214358 41 H 4.121574 4.356231 4.998769 10.840695 4.443315 42 H 7.034644 6.027880 8.306538 15.012987 6.976932 43 H 6.654314 5.975667 7.432192 14.712751 6.891112 44 H 3.260158 3.978138 4.038420 10.910290 4.128314 45 H 2.507686 4.192817 2.725441 9.139203 3.744964 46 H 5.566468 6.846311 2.972453 9.619726 6.560272 47 H 6.612983 7.848085 3.467481 10.531985 7.687565 48 H 6.029050 6.828494 4.172812 11.314979 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956350 2.519632 1.506445 2.483365 17 C 7.213127 4.762212 4.813493 3.913986 4.678851 18 C 6.667166 4.353031 4.272871 3.670875 4.347062 19 C 10.385694 8.933506 8.946997 8.926929 9.259632 20 C 7.386339 5.330572 5.292676 4.938318 5.478913 21 C 8.372709 6.360318 6.527317 6.144204 6.769036 22 C 9.256052 7.441137 7.598464 7.344074 7.883142 23 C 9.257059 7.635325 7.636888 7.540431 7.922623 24 C 8.374783 6.804540 6.617281 6.602958 6.862161 25 C 7.393716 5.607251 5.359711 5.239840 5.551397 26 C 3.205041 2.505160 1.524031 2.531368 3.009603 27 C 3.569671 3.563508 2.535949 3.625588 3.681193 28 C 4.204110 4.693593 3.806597 4.771751 4.692902 29 C 4.523413 5.049163 4.346903 5.122646 5.146823 30 C 4.235854 4.365415 3.842879 4.415227 4.688503 31 C 3.582360 3.090260 2.554044 3.111856 3.648935 32 H 3.129744 4.454817 5.178716 6.607735 7.554657 33 H 1.081590 2.861298 3.526456 4.816833 5.837206 34 H 4.286259 2.623744 1.931510 2.535161 3.104356 35 H 4.894158 2.767989 2.165905 1.093312 2.160812 36 H 8.138274 5.720029 5.871750 4.950027 5.679500 37 H 8.608130 6.503332 6.806544 6.303172 7.046143 38 H 10.094320 8.299870 8.557975 8.275947 8.865309 39 H 8.629190 7.271592 6.968794 7.084553 7.205249 40 H 6.840886 5.127862 4.648345 4.614643 4.772318 41 H 3.862414 3.811515 2.736677 3.877046 3.824735 42 H 5.346662 6.093770 5.429759 6.175060 6.117198 43 H 4.899796 5.042320 4.687669 5.084945 5.405498 44 H 2.747929 1.091580 2.187542 2.818086 4.240464 45 H 3.314351 1.091654 2.179216 2.761392 4.184374 46 H 5.982375 4.193078 2.765703 2.163124 1.091755 47 H 6.787217 4.713365 3.502532 2.171119 1.092226 48 H 5.787530 4.240470 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764527 2.456348 2.420410 25 C 4.154595 3.757231 2.486659 3.723963 1.399860 26 C 3.861349 6.237164 5.763762 10.335502 6.785590 27 C 4.890113 7.258677 6.596397 10.621768 7.433172 28 C 6.140461 8.542989 7.946294 11.971170 8.814871 29 C 6.575292 8.973359 8.565770 12.989017 9.583415 30 C 5.852854 8.173779 7.947287 12.763686 9.096321 31 C 4.503861 6.807996 6.584598 11.500512 7.753971 32 H 6.773960 7.998830 7.095093 8.946427 7.191466 33 H 5.693389 7.603792 7.196348 11.290253 8.066540 34 H 2.520435 4.276879 3.260453 7.141404 3.854669 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817412 2.737760 2.724223 4.589512 2.159782 38 H 6.862662 5.071586 4.650640 2.671212 3.405930 39 H 6.184771 5.878037 4.636286 2.673148 3.405366 40 H 3.773061 4.023580 2.683425 4.600161 2.149240 41 H 4.929687 7.190510 6.351823 9.893570 7.003711 42 H 7.640947 10.040321 9.644300 14.015374 10.657398 43 H 6.484591 8.710031 8.627453 13.633674 9.850298 44 H 3.350848 5.077147 4.945552 9.820708 6.065256 45 H 2.564659 3.917631 3.498752 8.054197 4.423630 46 H 2.756094 4.794454 4.178840 8.560499 5.074243 47 H 2.696591 4.495727 4.397931 9.428061 5.583092 48 H 3.437422 5.712132 5.401737 10.235167 6.524644 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042887 9.093787 9.061958 7.971366 6.754732 27 C 8.751023 9.672304 9.444915 8.241368 7.146403 28 C 10.132824 11.058621 10.814646 9.593383 8.518183 29 C 10.859755 11.884548 11.769892 10.607425 9.452318 30 C 10.304329 11.425935 11.472128 10.405697 9.165783 31 C 8.940043 10.082324 10.183051 9.164754 7.896093 32 H 7.982302 8.432874 8.146341 7.365765 6.854305 33 H 9.077819 10.047902 10.109714 9.213176 8.150521 34 H 5.174317 6.057493 5.889046 4.773840 3.597139 35 H 6.796318 8.068478 8.396098 7.547153 6.170821 36 H 2.925989 4.245394 5.259717 5.275300 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149835 8.788602 7.530015 6.536118 42 H 11.939415 12.954794 12.814473 11.632910 10.497722 43 H 11.007509 12.181122 12.313526 11.296711 10.024920 44 H 7.008681 8.169660 8.492682 7.736787 6.502445 45 H 5.355985 6.449626 6.740543 6.029449 4.845828 46 H 6.431658 7.417011 7.286539 6.129604 4.898084 47 H 6.784148 7.936649 8.077192 7.109223 5.797275 48 H 7.829246 8.930226 8.921017 7.809524 6.527325 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392811 1.384562 32 H 5.554540 5.485309 6.280352 7.059661 7.113778 33 H 3.026885 3.487307 3.855219 3.856308 3.435120 34 H 3.200807 3.615165 5.001464 5.883196 5.640055 35 H 2.739972 4.020299 4.968257 5.018363 4.062291 36 H 7.287995 8.332392 9.610023 10.006614 9.160414 37 H 8.325711 9.172168 10.535247 11.145491 10.466496 38 H 10.066366 10.689631 12.075827 12.870021 12.364823 39 H 8.212252 8.300860 9.605836 10.714760 10.652800 40 H 5.947430 6.223847 7.576551 8.563062 8.369572 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143884 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899998 4.950441 4.019822 45 H 3.456556 4.470870 5.687096 6.109395 5.412459 46 H 3.350328 3.701522 4.811677 5.527909 5.299261 47 H 4.010484 4.736436 5.665499 5.999404 5.443907 48 H 2.669622 3.181071 3.946570 4.291783 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409390 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436318 4.886850 4.869246 0.000000 35 H 2.792343 7.124761 4.744670 3.536193 0.000000 36 H 7.799157 8.818213 8.532607 5.316181 5.198979 37 H 9.084512 8.445290 9.245000 5.701579 6.801163 38 H 11.008111 9.197430 10.888856 7.080188 8.937884 39 H 9.483502 7.405297 9.496154 5.052345 8.091737 40 H 7.155475 6.468757 7.561470 2.809099 5.629091 41 H 3.371488 5.128928 4.060118 3.180573 4.515075 42 H 3.388359 7.822314 4.617704 6.935594 6.025902 43 H 2.133850 7.911365 3.967264 6.558013 4.529556 44 H 2.788531 5.163079 2.713080 3.618782 2.592107 45 H 4.095025 4.590956 3.806554 2.511057 3.091584 46 H 4.293511 7.293230 6.157312 2.655535 3.062373 47 H 4.447103 8.529562 6.765455 3.931335 2.517696 48 H 3.119445 7.773440 5.643901 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309663 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289445 4.958238 4.298490 0.000000 40 H 4.747395 4.295794 4.958644 2.481677 0.000000 41 H 8.267230 8.877221 10.190180 7.484681 5.566174 42 H 11.068925 12.228625 13.944413 11.701690 9.589304 43 H 9.644345 11.083465 13.086456 11.598466 9.273433 44 H 5.964869 7.004227 8.971378 8.267026 6.075222 45 H 4.825013 5.460581 7.270224 6.604255 4.538326 46 H 5.807132 6.867424 8.445334 6.357596 4.010982 47 H 5.388789 6.974141 8.871881 7.525337 5.128715 48 H 6.710646 8.108241 9.922752 8.076015 5.683263 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467862 5.947213 4.492626 0.000000 45 H 4.550983 7.164391 6.059839 1.779223 0.000000 46 H 3.530338 6.492397 6.135802 4.755696 4.369865 47 H 4.901910 6.921631 6.028566 4.926374 4.844849 48 H 3.519749 5.195815 4.634685 4.446658 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923730791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000063 -0.000020 0.000016 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 -0.000004304 -0.000002081 2 9 -0.000001093 -0.000001858 -0.000000410 3 9 0.000001961 0.000004343 0.000001505 4 8 0.000000752 0.000001174 0.000000571 5 7 -0.000003113 0.000001190 0.000001505 6 7 -0.000002726 0.000001926 0.000001699 7 7 -0.000003701 0.000002695 0.000002537 8 7 0.000000649 -0.000001450 -0.000000950 9 7 0.000001117 0.000001514 0.000000283 10 6 -0.000003904 0.000003594 0.000003170 11 6 -0.000003522 0.000001910 0.000002150 12 6 -0.000001996 -0.000000575 0.000000329 13 6 -0.000000003 0.000000293 -0.000000150 14 6 0.000000987 -0.000001656 -0.000001042 15 6 0.000002987 -0.000001146 -0.000001461 16 6 0.000000633 -0.000002173 -0.000001211 17 6 0.000000115 -0.000003828 -0.000001849 18 6 0.000000426 -0.000002278 -0.000001181 19 6 0.000001296 0.000000853 0.000000359 20 6 0.000000655 -0.000001459 -0.000000920 21 6 -0.000000097 -0.000002250 -0.000001243 22 6 -0.000000011 -0.000001458 -0.000000784 23 6 0.000000774 0.000000128 -0.000000328 24 6 0.000001585 0.000000941 -0.000000080 25 6 0.000001251 0.000000249 -0.000000288 26 6 0.000000180 0.000000574 0.000000219 27 6 0.000001039 0.000002263 0.000000718 28 6 0.000001060 0.000002791 0.000001147 29 6 0.000000737 0.000001849 0.000000693 30 6 -0.000000203 0.000000275 0.000000142 31 6 -0.000000419 -0.000000386 0.000000157 32 1 -0.000004067 0.000004186 0.000003296 33 1 -0.000003536 0.000001355 0.000001669 34 1 0.000000678 0.000000870 0.000000239 35 1 0.000000277 -0.000002375 -0.000001357 36 1 -0.000000280 -0.000004832 -0.000002327 37 1 -0.000000906 -0.000003438 -0.000001403 38 1 -0.000000560 -0.000002091 -0.000000849 39 1 0.000002320 0.000002110 0.000000336 40 1 0.000002035 0.000000740 -0.000000264 41 1 0.000001460 0.000003087 0.000000970 42 1 0.000000718 0.000002366 0.000000923 43 1 -0.000000750 -0.000000495 -0.000000064 44 1 -0.000002628 -0.000001187 0.000000110 45 1 -0.000002093 -0.000000858 0.000000216 46 1 0.000003329 -0.000000160 -0.000001194 47 1 0.000003400 -0.000002288 -0.000002179 48 1 0.000003108 -0.000000733 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004832 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000087 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= -3.14D-11 DEPred=-4.42D-11 R= 7.10D-01 Trust test= 7.10D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.01317417D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56718 0.43282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 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-0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 0.00000 -0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.304792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963159 7.935193 6.652517 2 9 0 -2.032126 10.792571 2.892827 3 9 0 2.331535 9.568308 -0.072461 4 8 0 1.107686 8.410894 4.417655 5 7 0 1.139592 11.153869 5.063906 6 7 0 2.169585 10.877932 5.888373 7 7 0 2.735983 12.511858 4.433112 8 7 0 -0.479088 7.355687 6.488460 9 7 0 3.707048 4.240143 12.055727 10 6 0 3.099825 11.716739 5.474175 11 6 0 1.497552 12.123471 4.200599 12 6 0 -0.086623 10.387391 5.130823 13 6 0 -0.046796 9.169964 4.171861 14 6 0 -1.327758 8.298845 4.358226 15 6 0 -1.293949 7.069431 3.440520 16 6 0 -1.458092 7.853054 5.791285 17 6 0 -2.195124 7.250820 8.028186 18 6 0 -0.874515 7.014110 7.766942 19 6 0 2.935988 4.712628 11.333149 20 6 0 0.108777 6.431314 8.698234 21 6 0 -0.140774 6.387433 10.075639 22 6 0 0.780817 5.822366 10.942782 23 6 0 1.975718 5.298436 10.436274 24 6 0 2.241147 5.346103 9.063887 25 6 0 1.310398 5.910234 8.204077 26 6 0 0.049445 9.668487 2.734892 27 6 0 1.164455 9.370398 1.952911 28 6 0 1.249243 9.868023 0.661423 29 6 0 0.262430 10.663476 0.101312 30 6 0 -0.854618 10.967651 0.872852 31 6 0 -0.938853 10.468364 2.161506 32 1 0 4.072599 11.761384 5.942243 33 1 0 0.829891 12.506541 3.440782 34 1 0 1.008737 8.009122 5.298373 35 1 0 -2.196730 8.914565 4.111025 36 1 0 -2.751921 7.043179 8.929640 37 1 0 -1.053414 6.814268 10.477929 38 1 0 0.587617 5.791369 12.009056 39 1 0 3.170252 4.940155 8.680024 40 1 0 1.505426 5.945581 7.138533 41 1 0 1.961434 8.760582 2.358349 42 1 0 0.373064 11.032134 -0.911280 43 1 0 -1.659547 11.585388 0.492323 44 1 0 -0.930278 11.037351 4.891351 45 1 0 -0.179721 10.045059 6.163223 46 1 0 -0.401026 6.477162 3.649887 47 1 0 -2.177305 6.448389 3.604675 48 1 0 -1.274190 7.375587 2.392157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813180 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668262 4.225625 4.795681 0.000000 5 N 5.451250 3.860559 5.506088 2.818257 0.000000 6 N 5.965625 5.160907 6.105153 3.062175 1.347877 7 N 7.638837 5.297479 5.397060 4.412425 2.188721 8 N 2.556041 5.210823 7.472683 2.814170 4.367571 9 N 9.345573 12.642436 13.318196 9.082511 10.162530 10 C 7.242124 5.818451 5.997600 4.001683 2.080302 11 C 6.591776 3.992517 5.048111 3.739296 1.346685 12 C 4.074712 2.992954 5.795909 2.416924 1.447609 13 C 4.022870 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838876 15 C 3.721925 3.834924 5.632899 2.919274 5.023956 16 C 1.735999 4.167893 7.189360 2.963319 4.262913 17 C 1.717763 6.240391 9.564616 5.028942 5.927991 18 C 2.540231 6.274857 8.846408 4.134955 5.338599 19 C 8.191043 11.527658 12.410921 8.052573 9.166245 20 C 3.985398 7.570124 9.576350 4.820779 6.047599 21 C 4.698849 8.635696 10.918527 6.137250 7.033898 22 C 6.073530 9.870024 11.737649 7.027418 7.944484 23 C 6.757352 10.156373 11.348653 6.831153 7.990465 24 C 6.293082 9.273988 10.065190 5.680242 7.137466 25 C 4.977055 7.951041 9.106334 4.542178 6.114373 26 C 5.237163 2.370959 3.619282 2.352255 2.969696 27 C 6.417421 3.622727 2.345928 2.645530 3.586039 28 C 7.574520 4.074474 1.341556 4.031444 4.587731 29 C 7.795269 3.615827 2.347506 4.941598 5.063323 30 C 6.859028 2.344670 3.606016 4.790957 4.645049 31 C 5.539309 1.354691 4.061545 3.675828 3.635076 32 H 8.040281 6.892402 6.634573 4.726613 3.121391 33 H 6.752754 3.380693 4.819857 4.219688 2.135455 34 H 4.197038 4.772954 5.746888 0.973076 3.156190 35 H 2.829446 2.244551 6.199526 3.356616 4.129590 36 H 2.454710 7.142770 10.642163 6.093047 6.854601 37 H 4.420110 8.620820 11.417239 6.629215 7.276885 38 H 6.774696 10.722906 12.777698 8.047469 8.791825 39 H 7.120377 9.736897 9.936259 5.870946 7.470618 40 H 4.915589 7.350755 8.112031 3.693121 5.618200 41 H 6.585799 4.512556 2.588095 2.256525 3.704495 42 H 8.827935 4.507056 2.584959 5.983988 6.025383 43 H 7.278139 2.555346 4.507364 5.757015 5.377802 44 H 4.105812 2.295231 6.118574 3.357970 2.080316 45 H 3.526821 3.832188 6.739247 2.715680 2.044149 46 H 4.207869 4.675081 5.556794 2.570019 5.122943 47 H 3.481018 4.404512 6.601884 3.911972 5.939083 48 H 4.616973 3.535664 4.887088 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447672 6.414612 0.000000 9 N 9.190228 11.290195 7.630519 0.000000 10 C 1.319282 1.359562 5.732031 9.979231 0.000000 11 C 2.202630 1.318566 5.645634 11.346003 2.086793 12 C 2.430018 3.601009 3.344912 10.006743 3.469656 13 C 3.282669 4.356647 2.974073 10.027454 4.252448 14 C 4.607000 5.853980 2.479453 10.053550 5.703581 15 C 5.700239 6.844384 3.167946 10.355513 6.711071 16 C 4.724336 6.413997 1.300721 8.886790 5.983580 17 C 6.065099 8.057226 2.307928 7.753767 7.382675 18 C 5.265424 7.373965 1.381142 6.861435 6.570151 19 C 8.260989 10.415302 6.489955 1.157538 9.133017 20 C 5.649306 7.878229 2.466404 5.387166 6.875802 21 C 6.560147 8.810359 3.730928 4.830874 7.750901 22 C 7.282477 9.536655 4.876414 3.507835 8.368220 23 C 7.200816 9.415382 5.083659 2.596174 8.190278 24 C 6.378882 8.546168 4.250991 3.510431 7.362633 25 C 5.547856 7.735238 2.869657 4.834082 6.661075 26 C 3.987756 4.264528 4.440458 11.389599 4.582994 27 C 4.332529 4.299985 5.227954 11.612544 4.652986 28 C 5.402587 4.840030 6.576726 12.943879 5.477681 29 C 6.096991 5.319724 7.230974 14.001166 6.166671 30 C 5.857414 5.287006 6.687478 13.824792 6.113176 31 C 4.870284 4.779171 5.350016 12.580570 5.370581 32 H 2.098774 2.151100 6.358175 9.699350 1.080449 33 H 3.230766 2.148938 6.126424 12.281232 3.148186 34 H 3.150514 4.899662 2.014178 8.194383 4.260280 35 H 5.106710 6.113585 3.321535 10.946375 6.145231 36 H 6.940883 8.957807 3.350043 7.703747 8.247748 37 H 6.925685 9.130273 4.066798 5.637160 8.143781 38 H 8.114092 10.352554 5.836259 3.484154 9.172015 39 H 6.637156 8.692269 4.894428 3.489060 7.496968 40 H 5.131480 7.207605 2.519779 5.651058 6.214376 41 H 4.121597 4.356218 4.998770 10.840696 4.443329 42 H 7.034668 6.027893 8.306539 15.012990 6.976959 43 H 6.654329 5.975688 7.432195 14.712759 6.891134 44 H 3.260156 3.978143 4.038438 10.910322 4.128315 45 H 2.507680 4.192817 2.725458 9.139236 3.744960 46 H 5.566475 6.846301 2.972440 9.619703 6.560272 47 H 6.612985 7.848080 3.467469 10.531963 7.687564 48 H 6.029058 6.828490 4.172803 11.314961 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333023 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823531 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956349 2.519631 1.506445 2.483365 17 C 7.213113 4.762201 4.813488 3.913986 4.678857 18 C 6.667164 4.353036 4.272872 3.670875 4.347058 19 C 10.385710 8.933531 8.947005 8.926928 9.259616 20 C 7.386343 5.330586 5.292680 4.938317 5.478904 21 C 8.372714 6.360330 6.527320 6.144204 6.769028 22 C 9.256061 7.441154 7.598469 7.344074 7.883131 23 C 9.257072 7.635347 7.636895 7.540429 7.922608 24 C 8.374796 6.804564 6.617289 6.602955 6.862144 25 C 7.393725 5.607271 5.359718 5.239837 5.551381 26 C 3.205037 2.505160 1.524030 2.531367 3.009602 27 C 3.569659 3.563509 2.535950 3.625588 3.681192 28 C 4.204101 4.693593 3.806597 4.771751 4.692901 29 C 4.523413 5.049162 4.346903 5.122645 5.146822 30 C 4.235861 4.365413 3.842879 4.415226 4.688502 31 C 3.582366 3.090258 2.554043 3.111854 3.648933 32 H 3.129744 4.454817 5.178719 6.607734 7.554659 33 H 1.081590 2.861299 3.526443 4.816830 5.837195 34 H 4.286248 2.623748 1.931511 2.535158 3.104351 35 H 4.894162 2.767988 2.165905 1.093312 2.160812 36 H 8.138256 5.720015 5.871744 4.950027 5.679508 37 H 8.608132 6.503340 6.806547 6.303174 7.046140 38 H 10.094329 8.299886 8.557979 8.275947 8.865300 39 H 8.629206 7.271619 6.968803 7.084549 7.205228 40 H 6.840895 5.127884 4.648352 4.614638 4.772299 41 H 3.862394 3.811516 2.736678 3.877047 3.824735 42 H 5.346662 6.093769 5.429759 6.175059 6.117197 43 H 4.899808 5.042318 4.687669 5.084944 5.405496 44 H 2.747936 1.091580 2.187543 2.818090 4.240467 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982365 4.193079 2.765704 2.163124 1.091755 47 H 6.787212 4.713365 3.502532 2.171118 1.092226 48 H 5.787523 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538871 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757232 2.486659 3.723963 1.399860 26 C 3.861347 6.237160 5.763762 10.335507 6.785592 27 C 4.890112 7.258674 6.596397 10.621771 7.433172 28 C 6.140460 8.542986 7.946293 11.971171 8.814871 29 C 6.575291 8.973356 8.565769 12.989021 9.583416 30 C 5.852852 8.173775 7.947287 12.763692 9.096323 31 C 4.503859 6.807991 6.584598 11.500519 7.753974 32 H 6.773949 7.998794 7.095075 8.946437 7.191455 33 H 5.693388 7.603788 7.196351 11.290270 8.066547 34 H 2.520430 4.276871 3.260448 7.141407 3.854667 35 H 2.120298 4.255843 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184768 5.878038 4.636286 2.673148 3.405366 40 H 3.773058 4.023581 2.683425 4.600162 2.149240 41 H 4.929687 7.190508 6.351823 9.893570 7.003711 42 H 7.640946 10.040318 9.644300 14.015377 10.657399 43 H 6.484589 8.710026 8.627453 13.633682 9.850300 44 H 3.350853 5.077143 4.945564 9.820738 6.065276 45 H 2.564655 3.917615 3.498758 8.054229 4.423648 46 H 2.756094 4.794459 4.178833 8.560477 5.074229 47 H 2.696593 4.495738 4.397928 9.428040 5.583081 48 H 3.437422 5.712137 5.401734 10.235150 6.524634 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093790 9.061962 7.971370 6.754735 27 C 8.751023 9.672305 9.444917 8.241370 7.146405 28 C 10.132824 11.058621 10.814647 9.593385 8.518184 29 C 10.859757 11.884550 11.769895 10.607427 9.452319 30 C 10.304332 11.425940 11.472133 10.405701 9.165785 31 C 8.940046 10.082330 10.183057 9.164759 7.896096 32 H 7.982282 8.432862 8.146344 7.365780 6.854313 33 H 9.077830 10.047916 10.109728 9.213187 8.150529 34 H 5.174314 6.057491 5.889048 4.773845 3.597144 35 H 6.796321 8.068481 8.396099 7.547152 6.170820 36 H 2.925988 4.245393 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149834 8.788602 7.530016 6.536120 42 H 11.939417 12.954796 12.814475 11.632912 10.497723 43 H 11.007513 12.181129 12.313532 11.296716 10.024923 44 H 7.008701 8.169684 8.492710 7.736814 6.502469 45 H 5.356001 6.449648 6.740572 6.029481 4.845855 46 H 6.431646 7.416996 7.286518 6.129581 4.898063 47 H 6.784139 7.936636 8.077173 7.109201 5.797256 48 H 7.829239 8.930215 8.921002 7.809506 6.527309 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554556 5.485334 6.280383 7.059693 7.113804 33 H 3.026867 3.487275 3.855187 3.856287 3.435115 34 H 3.200808 3.615167 5.001466 5.883197 5.640056 35 H 2.739971 4.020299 4.968256 5.018361 4.062289 36 H 7.287990 8.332388 9.610019 10.006609 9.160408 37 H 8.325713 9.172168 10.535247 11.145493 10.466500 38 H 10.066369 10.689632 12.075828 12.870024 12.364828 39 H 8.212257 8.300862 9.605838 10.714762 10.652804 40 H 5.947433 6.223849 7.576551 8.563063 8.369573 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975056 4.899993 4.950435 4.019816 45 H 3.456556 4.470872 5.687097 6.109394 5.412456 46 H 3.350328 3.701523 4.811678 5.527910 5.299261 47 H 4.010482 4.736435 5.665497 5.999401 5.443904 48 H 2.669619 3.181069 3.946567 4.291781 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409409 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436318 4.886849 4.869231 0.000000 35 H 2.792341 7.124762 4.744676 3.536190 0.000000 36 H 7.799150 8.818168 8.532600 5.316173 5.198978 37 H 9.084516 8.445260 9.245012 5.701574 6.801168 38 H 11.008116 9.197412 10.888872 7.080186 8.937888 39 H 9.483507 7.405326 9.496165 5.052353 8.091735 40 H 7.155478 6.468775 7.561475 2.809108 5.629087 41 H 3.371488 5.128950 4.060080 3.180576 4.515076 42 H 3.388359 7.822349 4.617684 6.935595 6.025901 43 H 2.133850 7.911391 3.967270 6.558013 4.529555 44 H 2.788525 5.163078 2.713091 3.618787 2.592110 45 H 4.095022 4.590951 3.806559 2.511063 3.091579 46 H 4.293510 7.293232 6.157296 2.655530 3.062374 47 H 4.447100 8.529563 6.765448 3.931331 2.517695 48 H 3.119443 7.773448 5.643887 3.749562 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267227 8.877219 10.190178 7.484683 5.566178 42 H 11.068920 12.228627 13.944416 11.701692 9.589304 43 H 9.644338 11.083470 13.086464 11.598471 9.273434 44 H 5.964862 7.004245 8.971402 8.267054 6.075245 45 H 4.824993 5.460589 7.270244 6.604290 4.538355 46 H 5.807139 6.867416 8.445320 6.357570 4.010959 47 H 5.388804 6.974139 8.871870 7.525310 5.128691 48 H 6.710653 8.108239 9.922743 8.075993 5.683245 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947206 4.492619 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530340 6.492398 6.135802 4.755699 4.369865 47 H 4.901910 6.921629 6.028563 4.926377 4.844847 48 H 3.519747 5.195814 4.634684 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923986369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000026 0.000008 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2736. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1631 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2736. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000044 -0.000004251 -0.000002102 2 9 -0.000001152 -0.000001830 -0.000000537 3 9 0.000001949 0.000004334 0.000001523 4 8 0.000000748 0.000001287 0.000000377 5 7 -0.000002817 0.000001215 0.000001395 6 7 -0.000002953 0.000001889 0.000001855 7 7 -0.000004178 0.000003196 0.000002838 8 7 0.000000771 -0.000001272 -0.000000872 9 7 0.000001191 0.000001555 0.000000372 10 6 -0.000003709 0.000003188 0.000002779 11 6 -0.000003456 0.000001746 0.000001961 12 6 -0.000001918 -0.000000374 0.000000424 13 6 -0.000000055 0.000000005 -0.000000009 14 6 0.000000913 -0.000001525 -0.000001027 15 6 0.000002826 -0.000001136 -0.000001436 16 6 0.000000533 -0.000002260 -0.000001303 17 6 -0.000000024 -0.000003925 -0.000001925 18 6 0.000000442 -0.000002230 -0.000001224 19 6 0.000001032 0.000000894 0.000000074 20 6 0.000000567 -0.000001430 -0.000000872 21 6 -0.000000155 -0.000002242 -0.000001038 22 6 0.000000049 -0.000001493 -0.000000765 23 6 0.000000921 0.000000092 -0.000000229 24 6 0.000001618 0.000000910 0.000000017 25 6 0.000001487 0.000000129 -0.000000386 26 6 0.000000221 0.000000668 0.000000252 27 6 0.000001036 0.000002214 0.000000798 28 6 0.000001211 0.000002788 0.000001007 29 6 0.000000588 0.000001877 0.000000711 30 6 -0.000000231 0.000000280 0.000000250 31 6 -0.000000388 -0.000000261 -0.000000033 32 1 -0.000004009 0.000004169 0.000003326 33 1 -0.000003464 0.000001323 0.000001758 34 1 0.000000683 0.000000840 0.000000217 35 1 0.000000330 -0.000002449 -0.000001315 36 1 -0.000000270 -0.000004861 -0.000002308 37 1 -0.000000894 -0.000003438 -0.000001419 38 1 -0.000000579 -0.000002084 -0.000000850 39 1 0.000002309 0.000002142 0.000000326 40 1 0.000002033 0.000000758 -0.000000280 41 1 0.000001497 0.000003019 0.000001018 42 1 0.000000739 0.000002361 0.000000929 43 1 -0.000000706 -0.000000513 -0.000000029 44 1 -0.000002621 -0.000001243 0.000000170 45 1 -0.000002169 -0.000000858 0.000000291 46 1 0.000003424 -0.000000200 -0.000001168 47 1 0.000003485 -0.000002246 -0.000002197 48 1 0.000003099 -0.000000759 -0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004861 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000026 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 1.36D-12 DEPred=-2.30D-11 R=-5.92D-02 Trust test=-5.92D-02 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.54249451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Skip linear search -- no minimum in search direction. 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 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 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2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 -0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 -0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 -0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12153 -0.00000 0.00000 -0.00000 -0.00000 3.12152 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18404 0.00000 0.00000 -0.00001 -0.00001 1.18403 D6 -0.93945 -0.00000 0.00000 -0.00001 -0.00001 -0.93946 D7 -3.03587 0.00000 0.00000 -0.00001 -0.00001 -3.03588 D8 0.00764 0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 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0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.197053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963169 7.935163 6.652505 2 9 0 -2.032119 10.792583 2.892838 3 9 0 2.331529 9.568308 -0.072465 4 8 0 1.107683 8.410880 4.417647 5 7 0 1.139603 11.153857 5.063906 6 7 0 2.169607 10.877906 5.888355 7 7 0 2.735986 12.511856 4.433112 8 7 0 -0.479090 7.355689 6.488460 9 7 0 3.707055 4.240180 12.055741 10 6 0 3.099842 11.716720 5.474157 11 6 0 1.497552 12.123472 4.200609 12 6 0 -0.086613 10.387380 5.130828 13 6 0 -0.046796 9.169957 4.171860 14 6 0 -1.327761 8.298845 4.358224 15 6 0 -1.293961 7.069435 3.440513 16 6 0 -1.458096 7.853047 5.791281 17 6 0 -2.195134 7.250792 8.028175 18 6 0 -0.874520 7.014100 7.766938 19 6 0 2.935992 4.712656 11.333160 20 6 0 0.108774 6.431313 8.698233 21 6 0 -0.140782 6.387430 10.075638 22 6 0 0.780811 5.822371 10.942784 23 6 0 1.975720 5.298454 10.436280 24 6 0 2.241154 5.346125 9.063895 25 6 0 1.310402 5.910247 8.204081 26 6 0 0.049445 9.668487 2.734893 27 6 0 1.164452 9.370395 1.952909 28 6 0 1.249240 9.868026 0.661423 29 6 0 0.262430 10.663487 0.101318 30 6 0 -0.854614 10.967665 0.872861 31 6 0 -0.938849 10.468373 2.161514 32 1 0 4.072622 11.761357 5.942213 33 1 0 0.829881 12.506554 3.440807 34 1 0 1.008738 8.009110 5.298367 35 1 0 -2.196731 8.914570 4.111028 36 1 0 -2.751933 7.043138 8.929624 37 1 0 -1.053428 6.814255 10.477924 38 1 0 0.587607 5.791373 12.009057 39 1 0 3.170265 4.940187 8.680036 40 1 0 1.505435 5.945597 7.138538 41 1 0 1.961428 8.760573 2.358343 42 1 0 0.373063 11.032148 -0.911273 43 1 0 -1.659541 11.585408 0.492337 44 1 0 -0.930267 11.037344 4.891365 45 1 0 -0.179706 10.045044 6.163227 46 1 0 -0.401041 6.477160 3.649875 47 1 0 -2.177320 6.448397 3.604667 48 1 0 -1.274204 7.375595 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813190 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668268 4.225625 4.795680 0.000000 5 N 5.451273 3.860554 5.506084 2.818261 0.000000 6 N 5.965655 5.160901 6.105133 3.062170 1.347877 7 N 7.638860 5.297468 5.397063 4.412438 2.188721 8 N 2.556041 5.210819 7.472684 2.814168 4.367563 9 N 9.345573 12.642424 13.318198 9.082508 10.162504 10 C 7.242153 5.818442 5.997583 4.001686 2.080302 11 C 6.591794 3.992507 5.048123 3.739310 1.346685 12 C 4.074732 2.992955 5.795909 2.416925 1.447609 13 C 4.022878 2.865366 4.881537 1.403364 2.477730 14 C 2.840871 2.976946 5.884977 2.438744 3.838876 15 C 3.721913 3.834925 5.632899 2.919273 5.023957 16 C 1.735999 4.167895 7.189360 2.963321 4.262917 17 C 1.717763 6.240396 9.564618 5.028948 5.928008 18 C 2.540231 6.274856 8.846410 4.134957 5.338601 19 C 8.191042 11.527648 12.410923 8.052570 9.166222 20 C 3.985398 7.570119 9.576352 4.820780 6.047591 21 C 4.698849 8.635690 10.918530 6.137253 7.033894 22 C 6.073530 9.870016 11.737652 7.027420 7.944474 23 C 6.757352 10.156364 11.348655 6.831151 7.990446 24 C 6.293083 9.273980 10.065191 5.680237 7.137442 25 C 4.977056 7.951035 9.106334 4.542174 6.114353 26 C 5.237169 2.370959 3.619282 2.352255 2.969692 27 C 6.417425 3.622727 2.345928 2.645529 3.586036 28 C 7.574524 4.074474 1.341556 4.031443 4.587727 29 C 7.795273 3.615827 2.347506 4.941598 5.063317 30 C 6.859034 2.344670 3.606016 4.790957 4.645043 31 C 5.539316 1.354691 4.061545 3.675827 3.635070 32 H 8.040313 6.892393 6.634548 4.726612 3.121391 33 H 6.752765 3.380682 4.819888 4.219708 2.135455 34 H 4.197046 4.772955 5.746887 0.973076 3.156189 35 H 2.829447 2.244552 6.199526 3.356615 4.129589 36 H 2.454710 7.142777 10.642165 6.093053 6.854622 37 H 4.420110 8.620815 11.417243 6.629221 7.276889 38 H 6.774695 10.722897 12.777702 8.047472 8.791818 39 H 7.120377 9.736888 9.936260 5.870938 7.470587 40 H 4.915590 7.350750 8.112031 3.693112 5.618177 41 H 6.585802 4.512556 2.588095 2.256524 3.704494 42 H 8.827939 4.507056 2.584959 5.983987 6.025377 43 H 7.278145 2.555346 4.507364 5.757014 5.377796 44 H 4.105829 2.295233 6.118577 3.357970 2.080315 45 H 3.526848 3.832192 6.739246 2.715679 2.044150 46 H 4.207857 4.675082 5.556793 2.570018 5.122945 47 H 3.480998 4.404513 6.601883 3.911971 5.939083 48 H 4.616962 3.535665 4.887087 3.293605 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447666 6.414610 0.000000 9 N 9.190201 11.290175 7.630519 0.000000 10 C 1.319282 1.359562 5.732029 9.979208 0.000000 11 C 2.202630 1.318566 5.645629 11.345981 2.086793 12 C 2.430019 3.601009 3.344900 10.006718 3.469656 13 C 3.282664 4.356651 2.974069 10.027446 4.252447 14 C 4.606999 5.853982 2.479454 10.053551 5.703582 15 C 5.700235 6.844389 3.167955 10.355530 6.711070 16 C 4.724343 6.414003 1.300721 8.886790 5.983588 17 C 6.065125 8.057246 2.307928 7.753767 7.382702 18 C 5.265432 7.373972 1.381142 6.861435 6.570162 19 C 8.260965 10.415285 6.489955 1.157538 9.132998 20 C 5.649304 7.878229 2.466404 5.387165 6.875803 21 C 6.560153 8.810362 3.730928 4.830874 7.750909 22 C 7.282474 9.536652 4.876414 3.507834 8.368221 23 C 7.200798 9.415370 5.083659 2.596174 8.190265 24 C 6.378854 8.546151 4.250992 3.510431 7.362611 25 C 5.547833 7.735227 2.869659 4.834082 6.661059 26 C 3.987744 4.264527 4.440456 11.389593 4.582984 27 C 4.332512 4.299988 5.227953 11.612542 4.652973 28 C 5.402569 4.840030 6.576726 12.943878 5.477664 29 C 6.096975 5.319717 7.230973 14.001162 6.166653 30 C 5.857401 5.286995 6.687476 13.824785 6.113160 31 C 4.870273 4.779162 5.350014 12.580562 5.370568 32 H 2.098774 2.151100 6.358174 9.699328 1.080449 33 H 3.230766 2.148938 6.126418 12.281211 3.148186 34 H 3.150507 4.899670 2.014178 8.194380 4.260280 35 H 5.106709 6.113582 3.321534 10.946373 6.145229 36 H 6.940916 8.957831 3.350043 7.703746 8.247781 37 H 6.925702 9.130282 4.066796 5.637160 8.143801 38 H 8.114095 10.352553 5.836259 3.484154 9.172021 39 H 6.637116 8.692245 4.894430 3.489060 7.496933 40 H 5.131448 7.207589 2.519782 5.651058 6.214351 41 H 4.121580 4.356229 4.998770 10.840696 4.443320 42 H 7.034650 6.027885 8.306538 15.012987 6.976939 43 H 6.654317 5.975673 7.432192 14.712751 6.891117 44 H 3.260158 3.978139 4.038423 10.910292 4.128314 45 H 2.507685 4.192817 2.725443 9.139205 3.744963 46 H 5.566470 6.846309 2.972452 9.619726 6.560272 47 H 6.612984 7.848084 3.467481 10.531986 7.687565 48 H 6.029051 6.828493 4.172811 11.314979 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823536 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956350 2.519632 1.506445 2.483365 17 C 7.213127 4.762212 4.813493 3.913986 4.678851 18 C 6.667166 4.353032 4.272872 3.670875 4.347062 19 C 10.385691 8.933507 8.946997 8.926929 9.259632 20 C 7.386338 5.330574 5.292676 4.938318 5.478913 21 C 8.372710 6.360321 6.527318 6.144204 6.769035 22 C 9.256052 7.441140 7.598465 7.344074 7.883142 23 C 9.257057 7.635326 7.636888 7.540431 7.922623 24 C 8.374779 6.804540 6.617281 6.602957 6.862162 25 C 7.393712 5.607251 5.359711 5.239840 5.551397 26 C 3.205041 2.505160 1.524030 2.531367 3.009603 27 C 3.569670 3.563509 2.535949 3.625588 3.681192 28 C 4.204109 4.693593 3.806596 4.771751 4.692901 29 C 4.523414 5.049162 4.346903 5.122645 5.146822 30 C 4.235857 4.365414 3.842879 4.415226 4.688502 31 C 3.582362 3.090258 2.554043 3.111855 3.648934 32 H 3.129744 4.454817 5.178716 6.607734 7.554657 33 H 1.081590 2.861298 3.526454 4.816834 5.837205 34 H 4.286255 2.623744 1.931510 2.535161 3.104357 35 H 4.894159 2.767988 2.165905 1.093312 2.160812 36 H 8.138274 5.720029 5.871750 4.950027 5.679500 37 H 8.608133 6.503336 6.806547 6.303173 7.046143 38 H 10.094322 8.299873 8.557976 8.275947 8.865309 39 H 8.629184 7.271592 6.968793 7.084552 7.205249 40 H 6.840879 5.127861 4.648344 4.614642 4.772319 41 H 3.862410 3.811516 2.736677 3.877046 3.824735 42 H 5.346663 6.093769 5.429759 6.175059 6.117197 43 H 4.899799 5.042318 4.687669 5.084944 5.405497 44 H 2.747931 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761391 4.184374 46 H 5.982374 4.193079 2.765703 2.163124 1.091755 47 H 6.787216 4.713365 3.502532 2.171118 1.092226 48 H 5.787528 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763762 10.335502 6.785590 27 C 4.890113 7.258677 6.596398 10.621769 7.433172 28 C 6.140460 8.542989 7.946294 11.971171 8.814872 29 C 6.575292 8.973359 8.565770 12.989018 9.583415 30 C 5.852853 8.173778 7.947287 12.763686 9.096320 31 C 4.503860 6.807995 6.584597 11.500511 7.753971 32 H 6.773958 7.998825 7.095089 8.946419 7.191460 33 H 5.693390 7.603794 7.196349 11.290251 8.066540 34 H 2.520434 4.276879 3.260452 7.141404 3.854668 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184770 5.878037 4.636286 2.673148 3.405366 40 H 3.773060 4.023580 2.683425 4.600161 2.149240 41 H 4.929687 7.190511 6.351824 9.893571 7.003712 42 H 7.640947 10.040320 9.644300 14.015374 10.657398 43 H 6.484590 8.710029 8.627452 13.633674 9.850297 44 H 3.350850 5.077149 4.945556 9.820711 6.065259 45 H 2.564659 3.917630 3.498753 8.054200 4.423632 46 H 2.756094 4.794454 4.178839 8.560498 5.074242 47 H 2.696592 4.495729 4.397932 9.428062 5.583093 48 H 3.437422 5.712133 5.401737 10.235167 6.524643 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093788 9.061958 7.971365 6.754732 27 C 8.751025 9.672306 9.444916 8.241368 7.146403 28 C 10.132825 11.058622 10.814647 9.593384 8.518183 29 C 10.859756 11.884549 11.769893 10.607425 9.452317 30 C 10.304329 11.425935 11.472128 10.405696 9.165782 31 C 8.940043 10.082325 10.183051 9.164753 7.896092 32 H 7.982297 8.432869 8.146333 7.365757 6.854297 33 H 9.077821 10.047903 10.109712 9.213172 8.150518 34 H 5.174317 6.057493 5.889046 4.773839 3.597138 35 H 6.796318 8.068478 8.396098 7.547152 6.170821 36 H 2.925988 4.245393 5.259718 5.275301 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343125 9.149837 8.788603 7.530015 6.536119 42 H 11.939416 12.954795 12.814473 11.632910 10.497722 43 H 11.007509 12.181123 12.313525 11.296711 10.024919 44 H 7.008686 8.169664 8.492685 7.736788 6.502447 45 H 5.355988 6.449629 6.740545 6.029450 4.845828 46 H 6.431657 7.417011 7.286538 6.129604 4.898084 47 H 6.784148 7.936649 8.077192 7.109224 5.797277 48 H 7.829246 8.930225 8.921017 7.809523 6.527325 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485316 6.280361 7.059670 7.113785 33 H 3.026882 3.487301 3.855213 3.856305 3.435120 34 H 3.200808 3.615167 5.001465 5.883197 5.640055 35 H 2.739971 4.020299 4.968255 5.018361 4.062289 36 H 7.287995 8.332392 9.610022 10.006613 9.160413 37 H 8.325712 9.172171 10.535249 11.145493 10.466497 38 H 10.066367 10.689633 12.075829 12.870023 12.364823 39 H 8.212250 8.300859 9.605836 10.714759 10.652798 40 H 5.947429 6.223846 7.576550 8.563061 8.369570 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950439 4.019819 45 H 3.456556 4.470871 5.687097 6.109394 5.412458 46 H 3.350328 3.701522 4.811677 5.527909 5.299261 47 H 4.010483 4.736435 5.665497 5.999402 5.443905 48 H 2.669620 3.181069 3.946567 4.291781 3.922660 31 32 33 34 35 31 C 0.000000 32 H 6.409395 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436318 4.886848 4.869242 0.000000 35 H 2.792342 7.124761 4.744672 3.536193 0.000000 36 H 7.799156 8.818207 8.532609 5.316181 5.198979 37 H 9.084513 8.445287 9.245005 5.701580 6.801164 38 H 11.008111 9.197425 10.888859 7.080189 8.937884 39 H 9.483501 7.405287 9.496148 5.052344 8.091736 40 H 7.155474 6.468749 7.561465 2.809097 5.629090 41 H 3.371487 5.128935 4.060111 3.180575 4.515075 42 H 3.388359 7.822324 4.617700 6.935594 6.025901 43 H 2.133850 7.911371 3.967267 6.558013 4.529555 44 H 2.788528 5.163079 2.713082 3.618783 2.592108 45 H 4.095023 4.590955 3.806555 2.511057 3.091583 46 H 4.293510 7.293230 6.157310 2.655536 3.062373 47 H 4.447101 8.529563 6.765454 3.931336 2.517695 48 H 3.119443 7.773442 5.643898 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309661 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747396 4.295794 4.958643 2.481677 0.000000 41 H 8.267230 8.877224 10.190183 7.484680 5.566174 42 H 11.068924 12.228626 13.944414 11.701690 9.589303 43 H 9.644343 11.083465 13.086457 11.598465 9.273432 44 H 5.964871 7.004233 8.971382 8.267026 6.075222 45 H 4.825013 5.460585 7.270228 6.604256 4.538326 46 H 5.807132 6.867423 8.445334 6.357596 4.010983 47 H 5.388791 6.974140 8.871881 7.525338 5.128716 48 H 6.710647 8.108241 9.922751 8.076015 5.683263 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947210 4.492623 0.000000 45 H 4.550985 7.164390 6.059837 1.779223 0.000000 46 H 3.530338 6.492397 6.135801 4.755697 4.369865 47 H 4.901910 6.921629 6.028564 4.926375 4.844849 48 H 3.519747 5.195813 4.634684 4.446658 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924383800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000023 -0.000008 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1399 192. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3302 1962. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000108 -0.000004275 -0.000002105 2 9 -0.000001172 -0.000001820 -0.000000491 3 9 0.000001980 0.000004346 0.000001496 4 8 0.000000700 0.000001226 0.000000513 5 7 -0.000003035 0.000000991 0.000001523 6 7 -0.000002881 0.000002121 0.000001831 7 7 -0.000003728 0.000002941 0.000002712 8 7 0.000000676 -0.000001398 -0.000001053 9 7 0.000001163 0.000001496 0.000000332 10 6 -0.000003818 0.000003380 0.000002948 11 6 -0.000003534 0.000001815 0.000002036 12 6 -0.000001990 -0.000000498 0.000000384 13 6 -0.000000019 0.000000223 -0.000000099 14 6 0.000000956 -0.000001584 -0.000000994 15 6 0.000002905 -0.000001164 -0.000001476 16 6 0.000000580 -0.000002174 -0.000001243 17 6 0.000000019 -0.000003794 -0.000001863 18 6 0.000000407 -0.000002286 -0.000001154 19 6 0.000001019 0.000000982 0.000000083 20 6 0.000000653 -0.000001451 -0.000000930 21 6 -0.000000107 -0.000002254 -0.000001065 22 6 0.000000128 -0.000001519 -0.000000795 23 6 0.000000890 0.000000076 -0.000000202 24 6 0.000001568 0.000000910 0.000000061 25 6 0.000001420 0.000000163 -0.000000344 26 6 0.000000295 0.000000577 0.000000195 27 6 0.000000951 0.000002289 0.000000797 28 6 0.000001104 0.000002782 0.000001152 29 6 0.000000707 0.000001846 0.000000665 30 6 -0.000000253 0.000000295 0.000000163 31 6 -0.000000315 -0.000000417 0.000000139 32 1 -0.000004082 0.000004198 0.000003303 33 1 -0.000003507 0.000001331 0.000001652 34 1 0.000000702 0.000000865 0.000000186 35 1 0.000000311 -0.000002437 -0.000001324 36 1 -0.000000271 -0.000004832 -0.000002302 37 1 -0.000000914 -0.000003415 -0.000001411 38 1 -0.000000575 -0.000002075 -0.000000888 39 1 0.000002291 0.000002121 0.000000321 40 1 0.000002025 0.000000745 -0.000000274 41 1 0.000001477 0.000003076 0.000000982 42 1 0.000000721 0.000002365 0.000000922 43 1 -0.000000755 -0.000000499 -0.000000061 44 1 -0.000002593 -0.000001235 0.000000164 45 1 -0.000002131 -0.000000827 0.000000209 46 1 0.000003372 -0.000000176 -0.000001183 47 1 0.000003450 -0.000002270 -0.000002191 48 1 0.000003103 -0.000000760 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004832 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000077 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 4.55D-12 DEPred=-6.20D-12 R=-7.34D-01 Trust test=-7.34D-01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.25867460D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.107653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963139 7.935251 6.652540 2 9 0 -2.032137 10.792549 2.892807 3 9 0 2.331548 9.568307 -0.072454 4 8 0 1.107691 8.410921 4.417671 5 7 0 1.139572 11.153894 5.063906 6 7 0 2.169545 10.877982 5.888406 7 7 0 2.735978 12.511865 4.433111 8 7 0 -0.479086 7.355682 6.488461 9 7 0 3.707038 4.240073 12.055699 10 6 0 3.099794 11.716780 5.474209 11 6 0 1.497553 12.123470 4.200579 12 6 0 -0.086642 10.387412 5.130812 13 6 0 -0.046797 9.169976 4.171862 14 6 0 -1.327751 8.298846 4.358229 15 6 0 -1.293926 7.069425 3.440534 16 6 0 -1.458085 7.853067 5.791292 17 6 0 -2.195107 7.250873 8.028207 18 6 0 -0.874506 7.014127 7.766951 19 6 0 2.935981 4.712574 11.333128 20 6 0 0.108781 6.431313 8.698235 21 6 0 -0.140759 6.387438 10.075643 22 6 0 0.780829 5.822353 10.942778 23 6 0 1.975715 5.298400 10.436260 24 6 0 2.241133 5.346062 9.063872 25 6 0 1.310388 5.910211 8.204069 26 6 0 0.049445 9.668485 2.734889 27 6 0 1.164462 9.370401 1.952916 28 6 0 1.249250 9.868016 0.661424 29 6 0 0.262431 10.663455 0.101302 30 6 0 -0.854624 10.967624 0.872834 31 6 0 -0.938859 10.468347 2.161493 32 1 0 4.072556 11.761440 5.942300 33 1 0 0.829911 12.506517 3.440733 34 1 0 1.008737 8.009143 5.298386 35 1 0 -2.196728 8.914555 4.111019 36 1 0 -2.751899 7.043254 8.929669 37 1 0 -1.053388 6.814290 10.477940 38 1 0 0.587637 5.791361 12.009053 39 1 0 3.170227 4.940095 8.680001 40 1 0 1.505408 5.945553 7.138523 41 1 0 1.961446 8.760598 2.358362 42 1 0 0.373065 11.032105 -0.911293 43 1 0 -1.659558 11.585349 0.492297 44 1 0 -0.930296 11.037366 4.891325 45 1 0 -0.179750 10.045089 6.163214 46 1 0 -0.401000 6.477165 3.649911 47 1 0 -2.177278 6.448376 3.604690 48 1 0 -1.274164 7.375571 2.392168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813160 0.000000 3 F 8.713560 5.416022 0.000000 4 O 4.668251 4.225623 4.795684 0.000000 5 N 5.451207 3.860567 5.506095 2.818251 0.000000 6 N 5.965568 5.160915 6.105190 3.062186 1.347877 7 N 7.638795 5.297500 5.397056 4.412403 2.188721 8 N 2.556041 5.210831 7.472682 2.814172 4.367588 9 N 9.345574 12.642456 13.318189 9.082514 10.162578 10 C 7.242070 5.818467 5.997633 4.001680 2.080303 11 C 6.591742 3.992534 5.048090 3.739270 1.346685 12 C 4.074675 2.992951 5.795909 2.416924 1.447609 13 C 4.022854 2.865363 4.881538 1.403364 2.477730 14 C 2.840872 2.976942 5.884977 2.438744 3.838875 15 C 3.721949 3.834921 5.632900 2.919276 5.023956 16 C 1.735998 4.167890 7.189359 2.963317 4.262907 17 C 1.717763 6.240382 9.564613 5.028932 5.927962 18 C 2.540230 6.274860 8.846405 4.134951 5.338599 19 C 8.191043 11.527677 12.410914 8.052575 9.166289 20 C 3.985398 7.570133 9.576346 4.820778 6.047615 21 C 4.698850 8.635708 10.918521 6.137243 7.033908 22 C 6.073531 9.870039 11.737642 7.027414 7.944505 23 C 6.757352 10.156389 11.348647 6.831154 7.990503 24 C 6.293082 9.274002 10.065186 5.680250 7.137512 25 C 4.977055 7.951051 9.106331 4.542186 6.114411 26 C 5.237151 2.370959 3.619282 2.352256 2.969703 27 C 6.417415 3.622727 2.345928 2.645532 3.586046 28 C 7.574515 4.074473 1.341556 4.031446 4.587740 29 C 7.795262 3.615827 2.347506 4.941600 5.063333 30 C 6.859017 2.344670 3.606016 4.790958 4.645061 31 C 5.539295 1.354690 4.061545 3.675828 3.635086 32 H 8.040222 6.892419 6.634622 4.726616 3.121391 33 H 6.752733 3.380714 4.819800 4.219653 2.135455 34 H 4.197022 4.772953 5.746890 0.973076 3.156193 35 H 2.829443 2.244548 6.199526 3.356616 4.129592 36 H 2.454710 7.142757 10.642159 6.093035 6.854563 37 H 4.420112 8.620832 11.417233 6.629205 7.276882 38 H 6.774697 10.722922 12.777690 8.047462 8.791841 39 H 7.120376 9.736911 9.936257 5.870958 7.470677 40 H 4.915587 7.350763 8.112031 3.693136 5.618246 41 H 6.585795 4.512556 2.588095 2.256529 3.704499 42 H 8.827929 4.507057 2.584959 5.983990 6.025394 43 H 7.278127 2.555347 4.507364 5.757015 5.377814 44 H 4.105782 2.295226 6.118567 3.357969 2.080317 45 H 3.526771 3.832180 6.739250 2.715682 2.044147 46 H 4.207892 4.675079 5.556796 2.570023 5.122943 47 H 3.481058 4.404507 6.601884 3.911974 5.939082 48 H 4.616995 3.535661 4.887087 3.293607 5.219198 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447685 6.414618 0.000000 9 N 9.190279 11.290233 7.630517 0.000000 10 C 1.319282 1.359561 5.732038 9.979274 0.000000 11 C 2.202629 1.318567 5.645645 11.346043 2.086793 12 C 2.430018 3.601010 3.344937 10.006790 3.469656 13 C 3.282679 4.356640 2.974082 10.027468 4.252452 14 C 4.607002 5.853976 2.479451 10.053546 5.703581 15 C 5.700247 6.844376 3.167928 10.355479 6.711074 16 C 4.724324 6.413986 1.300721 8.886789 5.983568 17 C 6.065051 8.057192 2.307928 7.753768 7.382628 18 C 5.265411 7.373955 1.381142 6.861435 6.570135 19 C 8.261034 10.415334 6.489954 1.157538 9.133054 20 C 5.649313 7.878233 2.466403 5.387165 6.875802 21 C 6.560140 8.810357 3.730929 4.830874 7.750888 22 C 7.282485 9.536663 4.876415 3.507835 8.368220 23 C 7.200852 9.415406 5.083658 2.596174 8.190306 24 C 6.378938 8.546201 4.250989 3.510430 7.362678 25 C 5.547900 7.735262 2.869654 4.834082 6.661108 26 C 3.987778 4.264531 4.440463 11.389607 4.583013 27 C 4.332560 4.299980 5.227955 11.612545 4.653011 28 C 5.402622 4.840033 6.576727 12.943878 5.477713 29 C 6.097022 5.319739 7.230975 14.001170 6.166705 30 C 5.857439 5.287028 6.687482 13.824803 6.113207 31 C 4.870304 4.779188 5.350022 12.580584 5.370604 32 H 2.098774 2.151100 6.358179 9.699393 1.080449 33 H 3.230766 2.148938 6.126436 12.281271 3.148186 34 H 3.150529 4.899649 2.014177 8.194389 4.260282 35 H 5.106710 6.113589 3.321537 10.946377 6.145233 36 H 6.940823 8.957764 3.350043 7.703750 8.247688 37 H 6.925656 9.130258 4.066801 5.637160 8.143749 38 H 8.114090 10.352558 5.836260 3.484155 9.172007 39 H 6.637233 8.692316 4.894425 3.489059 7.497034 40 H 5.131542 7.207636 2.519774 5.651058 6.214424 41 H 4.121630 4.356201 4.998770 10.840692 4.443349 42 H 7.034700 6.027910 8.306540 15.012994 6.976995 43 H 6.654351 5.975716 7.432199 14.712774 6.891164 44 H 3.260152 3.978149 4.038469 10.910377 4.128315 45 H 2.507671 4.192816 2.725490 9.139295 3.744955 46 H 5.566485 6.846287 2.972416 9.619658 6.560273 47 H 6.612989 7.848073 3.467448 10.531919 7.687565 48 H 6.029070 6.828484 4.172788 11.314926 6.890324 11 12 13 14 15 11 C 0.000000 12 C 2.527629 0.000000 13 C 3.333012 1.550266 0.000000 14 C 4.757620 2.549381 1.560270 0.000000 15 C 5.823521 3.914538 2.549997 1.534530 0.000000 16 C 5.431621 2.956348 2.519630 1.506444 2.483366 17 C 7.213091 4.762184 4.813480 3.913987 4.678867 18 C 6.667163 4.353046 4.272874 3.670874 4.347051 19 C 10.385746 8.933575 8.947018 8.926924 9.259584 20 C 7.386355 5.330611 5.292686 4.938315 5.478886 21 C 8.372724 6.360351 6.527325 6.144204 6.769015 22 C 9.256080 7.441183 7.598476 7.344073 7.883112 23 C 9.257102 7.635387 7.636906 7.540426 7.922579 24 C 8.374831 6.804609 6.617303 6.602949 6.862110 25 C 7.393751 5.607310 5.359731 5.239832 5.551350 26 C 3.205029 2.505160 1.524030 2.531367 3.009601 27 C 3.569640 3.563510 2.535950 3.625588 3.681191 28 C 4.204087 4.693593 3.806596 4.771750 4.692900 29 C 4.523410 5.049161 4.346902 5.122644 5.146821 30 C 4.235870 4.365412 3.842878 4.415225 4.688499 31 C 3.582374 3.090256 2.554041 3.111853 3.648930 32 H 3.129744 4.454817 5.178726 6.607735 7.554665 33 H 1.081590 2.861301 3.526425 4.816825 5.837178 34 H 4.286234 2.623756 1.931513 2.535153 3.104342 35 H 4.894167 2.767986 2.165905 1.093312 2.160812 36 H 8.138227 5.719991 5.871733 4.950027 5.679522 37 H 8.608133 6.503351 6.806548 6.303177 7.046136 38 H 10.094346 8.299912 8.557985 8.275947 8.865283 39 H 8.629249 7.271671 6.968820 7.084541 7.205187 40 H 6.840924 5.127927 4.648368 4.614630 4.772262 41 H 3.862366 3.811518 2.736679 3.877048 3.824736 42 H 5.346661 6.093767 5.429758 6.175059 6.117196 43 H 4.899824 5.042316 4.687668 5.084942 5.405494 44 H 2.747945 1.091580 2.187543 2.818094 4.240469 45 H 3.314355 1.091654 2.179216 2.761384 4.184370 46 H 5.982349 4.193080 2.765705 2.163124 1.091754 47 H 6.787205 4.713365 3.502533 2.171118 1.092227 48 H 5.787513 4.240467 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610108 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316093 5.196790 4.265289 1.438637 2.790997 24 C 5.538869 4.937725 3.764526 2.456348 2.420410 25 C 4.154591 3.757233 2.486658 3.723963 1.399860 26 C 3.861346 6.237154 5.763762 10.335515 6.785595 27 C 4.890111 7.258668 6.596395 10.621771 7.433171 28 C 6.140459 8.542981 7.946291 11.971171 8.814870 29 C 6.575290 8.973351 8.565768 12.989025 9.583417 30 C 5.852851 8.173769 7.947287 12.763702 9.096327 31 C 4.503857 6.807983 6.584599 11.500531 7.753979 32 H 6.773933 7.998738 7.095052 8.946472 7.191449 33 H 5.693387 7.603778 7.196356 11.290305 8.066564 34 H 2.520422 4.276858 3.260441 7.141411 3.854665 35 H 2.120299 4.255843 4.327324 9.806131 5.703017 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817417 2.737757 2.724224 4.589512 2.159782 38 H 6.862664 5.071585 4.650640 2.671212 3.405930 39 H 6.184765 5.878039 4.636285 2.673148 3.405366 40 H 3.773053 4.023581 2.683424 4.600162 2.149239 41 H 4.929687 7.190504 6.351820 9.893566 7.003708 42 H 7.640945 10.040313 9.644299 14.015380 10.657399 43 H 6.484587 8.710020 8.627454 13.633695 9.850306 44 H 3.350860 5.077136 4.945583 9.820791 6.065309 45 H 2.564650 3.917589 3.498769 8.054285 4.423681 46 H 2.756093 4.794468 4.178822 8.560435 5.074205 47 H 2.696594 4.495756 4.397920 9.427999 5.583059 48 H 3.437422 5.712147 5.401727 10.235118 6.524618 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399585 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790820 2.408246 1.387015 0.000000 26 C 8.042892 9.093794 9.061969 7.971378 6.754742 27 C 8.751021 9.672303 9.444917 8.241373 7.146407 28 C 10.132821 11.058619 10.814646 9.593385 8.518184 29 C 10.859758 11.884553 11.769899 10.607431 9.452321 30 C 10.304338 11.425948 11.472142 10.405708 9.165790 31 C 8.940053 10.082339 10.183068 9.164769 7.896103 32 H 7.982258 8.432852 8.146368 7.365827 6.854346 33 H 9.077850 10.047942 10.109759 9.213217 8.150551 34 H 5.174307 6.057487 5.889051 4.773854 3.597152 35 H 6.796327 8.068487 8.396102 7.547152 6.170819 36 H 2.925988 4.245394 5.259721 5.275305 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873660 3.407016 2.153993 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146543 1.083821 41 H 8.343115 9.149827 8.788598 7.530016 6.536121 42 H 11.939418 12.954798 12.814477 11.632914 10.497724 43 H 11.007522 12.181140 12.313543 11.296725 10.024929 44 H 7.008734 8.169724 8.492758 7.736864 6.502512 45 H 5.356027 6.449685 6.740623 6.029539 4.845907 46 H 6.431625 7.416967 7.286480 6.129537 4.898024 47 H 6.784124 7.936613 8.077137 7.109157 5.797216 48 H 7.829227 8.930196 8.920973 7.809472 6.527280 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391256 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554581 5.485369 6.280427 7.059737 7.113840 33 H 3.026841 3.487226 3.855138 3.856256 3.435105 34 H 3.200808 3.615169 5.001467 5.883198 5.640056 35 H 2.739971 4.020299 4.968255 5.018361 4.062287 36 H 7.287981 8.332382 9.610013 10.006603 9.160400 37 H 8.325714 9.172164 10.535244 11.145495 10.466506 38 H 10.066373 10.689628 12.075825 12.870027 12.364837 39 H 8.212266 8.300866 9.605839 10.714766 10.652811 40 H 5.947441 6.223854 7.576553 8.563064 8.369576 41 H 2.149832 1.082326 2.147835 3.406146 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735680 3.975051 4.899986 4.950427 4.019808 45 H 3.456556 4.470875 5.687099 6.109393 5.412453 46 H 3.350328 3.701524 4.811679 5.527910 5.299260 47 H 4.010480 4.736434 5.665496 5.999399 5.443901 48 H 2.669617 3.181067 3.946565 4.291779 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409436 0.000000 33 H 2.986492 4.162658 0.000000 34 H 4.436317 4.886854 4.869212 0.000000 35 H 2.792340 7.124764 4.744683 3.536186 0.000000 36 H 7.799140 8.818097 8.532586 5.316159 5.198977 37 H 9.084522 8.445213 9.245028 5.701562 6.801177 38 H 11.008126 9.197391 10.888900 7.080179 8.937895 39 H 9.483518 7.405400 9.496197 5.052368 8.091732 40 H 7.155483 6.468828 7.561494 2.809127 5.629082 41 H 3.371488 5.128982 4.060025 3.180578 4.515077 42 H 3.388359 7.822398 4.617654 6.935596 6.025900 43 H 2.133850 7.911427 3.967276 6.558013 4.529553 44 H 2.788519 5.163077 2.713107 3.618796 2.592113 45 H 4.095018 4.590944 3.806566 2.511076 3.091571 46 H 4.293509 7.293238 6.157271 2.655520 3.062374 47 H 4.447097 8.529565 6.765437 3.931322 2.517695 48 H 3.119440 7.773461 5.643866 3.749554 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711936 2.466506 0.000000 39 H 6.289451 4.958237 4.298490 0.000000 40 H 4.747401 4.295793 4.958643 2.481677 0.000000 41 H 8.267222 8.877211 10.190170 7.484686 5.566183 42 H 11.068914 12.228629 13.944418 11.701694 9.589304 43 H 9.644329 11.083479 13.086476 11.598480 9.273437 44 H 5.964846 7.004270 8.971441 8.267108 6.075288 45 H 4.824960 5.460601 7.270276 6.604356 4.538411 46 H 5.807153 6.867404 8.445294 6.357519 4.010912 47 H 5.388828 6.974136 8.871851 7.525257 5.128643 48 H 6.710667 8.108235 9.922726 8.075952 5.683209 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467857 5.947197 4.492611 0.000000 45 H 4.550993 7.164388 6.059830 1.779224 0.000000 46 H 3.530342 6.492399 6.135800 4.755702 4.369866 47 H 4.901911 6.921627 6.028559 4.926380 4.844843 48 H 3.519746 5.195812 4.634681 4.446658 4.748142 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722902 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923052637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000067 0.000023 -0.000019 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 3.55D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2613 501. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 -0.000004239 -0.000002120 2 9 -0.000001221 -0.000001791 -0.000000660 3 9 0.000001930 0.000004311 0.000001565 4 8 0.000000742 0.000001406 0.000000182 5 7 -0.000002481 0.000001016 0.000001272 6 7 -0.000003240 0.000001936 0.000002163 7 7 -0.000004531 0.000003680 0.000003147 8 7 0.000000971 -0.000001196 -0.000000693 9 7 0.000001315 0.000001543 0.000000506 10 6 -0.000003520 0.000002790 0.000002237 11 6 -0.000003350 0.000001765 0.000001780 12 6 -0.000001982 -0.000000125 0.000000553 13 6 0.000000008 -0.000000324 0.000000243 14 6 0.000000774 -0.000001408 -0.000001064 15 6 0.000002703 -0.000001180 -0.000001465 16 6 0.000000550 -0.000002228 -0.000001319 17 6 -0.000000049 -0.000003967 -0.000002021 18 6 0.000000436 -0.000002189 -0.000001326 19 6 0.000000828 0.000000917 -0.000000155 20 6 0.000000453 -0.000001405 -0.000000852 21 6 -0.000000265 -0.000002186 -0.000000866 22 6 -0.000000048 -0.000001465 -0.000000650 23 6 0.000001063 0.000000064 -0.000000125 24 6 0.000001701 0.000000880 -0.000000082 25 6 0.000001679 0.000000028 -0.000000514 26 6 0.000000237 0.000000769 0.000000312 27 6 0.000001075 0.000002188 0.000000813 28 6 0.000001349 0.000002837 0.000000817 29 6 0.000000379 0.000001873 0.000000827 30 6 -0.000000187 0.000000282 0.000000277 31 6 -0.000000392 -0.000000093 -0.000000279 32 1 -0.000004008 0.000004140 0.000003345 33 1 -0.000003414 0.000001258 0.000001823 34 1 0.000000677 0.000000809 0.000000183 35 1 0.000000354 -0.000002515 -0.000001263 36 1 -0.000000246 -0.000004870 -0.000002308 37 1 -0.000000855 -0.000003452 -0.000001443 38 1 -0.000000606 -0.000002077 -0.000000826 39 1 0.000002334 0.000002155 0.000000302 40 1 0.000002038 0.000000768 -0.000000258 41 1 0.000001549 0.000002925 0.000001082 42 1 0.000000758 0.000002350 0.000000945 43 1 -0.000000658 -0.000000539 0.000000014 44 1 -0.000002578 -0.000001349 0.000000270 45 1 -0.000002257 -0.000000877 0.000000319 46 1 0.000003523 -0.000000245 -0.000001126 47 1 0.000003552 -0.000002202 -0.000002205 48 1 0.000003074 -0.000000771 -0.000001358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004870 RMS 0.000001843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000594 RMS 0.000000116 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= 1.55D-11 DEPred=-5.11D-11 R=-3.03D-01 Trust test=-3.03D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.26818105D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44679 0.55321 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 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 -0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 -0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 -0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 -0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 -0.00000 0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.563888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963155 7.935204 6.652521 2 9 0 -2.032128 10.792567 2.892822 3 9 0 2.331539 9.568307 -0.072459 4 8 0 1.107687 8.410899 4.417658 5 7 0 1.139588 11.153875 5.063905 6 7 0 2.169579 10.877942 5.888377 7 7 0 2.735979 12.511863 4.433111 8 7 0 -0.479088 7.355686 6.488461 9 7 0 3.707046 4.240129 12.055721 10 6 0 3.099819 11.716749 5.474179 11 6 0 1.497550 12.123473 4.200595 12 6 0 -0.086627 10.387395 5.130821 13 6 0 -0.046796 9.169966 4.171861 14 6 0 -1.327757 8.298845 4.358227 15 6 0 -1.293945 7.069430 3.440523 16 6 0 -1.458091 7.853056 5.791287 17 6 0 -2.195121 7.250830 8.028190 18 6 0 -0.874514 7.014113 7.766944 19 6 0 2.935986 4.712617 11.333145 20 6 0 0.108777 6.431313 8.698234 21 6 0 -0.140771 6.387435 10.075640 22 6 0 0.780820 5.822364 10.942781 23 6 0 1.975717 5.298428 10.436271 24 6 0 2.241143 5.346093 9.063884 25 6 0 1.310395 5.910228 8.204075 26 6 0 0.049446 9.668486 2.734891 27 6 0 1.164457 9.370398 1.952913 28 6 0 1.249246 9.868021 0.661424 29 6 0 0.262432 10.663471 0.101311 30 6 0 -0.854617 10.967646 0.872849 31 6 0 -0.938853 10.468361 2.161504 32 1 0 4.072591 11.761398 5.942250 33 1 0 0.829891 12.506538 3.440774 34 1 0 1.008737 8.009125 5.298376 35 1 0 -2.196729 8.914563 4.111024 36 1 0 -2.751917 7.043192 8.929645 37 1 0 -1.053408 6.814274 10.477932 38 1 0 0.587622 5.791369 12.009055 39 1 0 3.170246 4.940141 8.680019 40 1 0 1.505421 5.945574 7.138531 41 1 0 1.961437 8.760585 2.358353 42 1 0 0.373066 11.032128 -0.911282 43 1 0 -1.659547 11.585380 0.492318 44 1 0 -0.930281 11.037354 4.891347 45 1 0 -0.179725 10.045065 6.163222 46 1 0 -0.401022 6.477163 3.649892 47 1 0 -2.177300 6.448387 3.604679 48 1 0 -1.274186 7.375584 2.392159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813177 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668260 4.225624 4.795681 0.000000 5 N 5.451242 3.860560 5.506088 2.818257 0.000000 6 N 5.965616 5.160908 6.105156 3.062177 1.347877 7 N 7.638830 5.297481 5.397059 4.412424 2.188721 8 N 2.556041 5.210825 7.472683 2.814170 4.367575 9 N 9.345573 12.642439 13.318192 9.082511 10.162540 10 C 7.242115 5.818452 5.997603 4.001684 2.080302 11 C 6.591769 3.992518 5.048108 3.739293 1.346685 12 C 4.074706 2.992955 5.795908 2.416924 1.447609 13 C 4.022867 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438744 3.838876 15 C 3.721930 3.834923 5.632900 2.919274 5.023956 16 C 1.735999 4.167893 7.189360 2.963319 4.262912 17 C 1.717763 6.240391 9.564616 5.028941 5.927987 18 C 2.540231 6.274859 8.846407 4.134954 5.338600 19 C 8.191042 11.527662 12.410917 8.052573 9.166254 20 C 3.985398 7.570126 9.576349 4.820779 6.047603 21 C 4.698850 8.635699 10.918525 6.137248 7.033900 22 C 6.073531 9.870027 11.737646 7.027417 7.944489 23 C 6.757352 10.156377 11.348651 6.831153 7.990474 24 C 6.293082 9.273991 10.065188 5.680244 7.137477 25 C 4.977055 7.951044 9.106332 4.542180 6.114382 26 C 5.237161 2.370959 3.619282 2.352255 2.969696 27 C 6.417420 3.622727 2.345928 2.645530 3.586040 28 C 7.574520 4.074474 1.341556 4.031444 4.587732 29 C 7.795269 3.615827 2.347506 4.941598 5.063323 30 C 6.859027 2.344670 3.606016 4.790957 4.645050 31 C 5.539307 1.354691 4.061545 3.675827 3.635077 32 H 8.040272 6.892404 6.634578 4.726614 3.121391 33 H 6.752749 3.380695 4.819850 4.219685 2.135455 34 H 4.197035 4.772954 5.746887 0.973076 3.156192 35 H 2.829445 2.244551 6.199526 3.356616 4.129590 36 H 2.454710 7.142769 10.642162 6.093045 6.854595 37 H 4.420111 8.620823 11.417237 6.629212 7.276884 38 H 6.774696 10.722909 12.777695 8.047467 8.791828 39 H 7.120376 9.736900 9.936258 5.870948 7.470632 40 H 4.915588 7.350757 8.112031 3.693125 5.618212 41 H 6.585798 4.512556 2.588095 2.256525 3.704495 42 H 8.827935 4.507056 2.584959 5.983988 6.025383 43 H 7.278138 2.555346 4.507364 5.757014 5.377804 44 H 4.105806 2.295231 6.118573 3.357970 2.080316 45 H 3.526812 3.832188 6.739247 2.715680 2.044149 46 H 4.207873 4.675080 5.556794 2.570020 5.122943 47 H 3.481026 4.404511 6.601884 3.911972 5.939083 48 H 4.616977 3.535663 4.887088 3.293606 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447676 6.414615 0.000000 9 N 9.190239 11.290206 7.630518 0.000000 10 C 1.319282 1.359561 5.732035 9.979242 0.000000 11 C 2.202630 1.318566 5.645637 11.346012 2.086793 12 C 2.430018 3.601009 3.344917 10.006751 3.469656 13 C 3.282670 4.356646 2.974075 10.027456 4.252449 14 C 4.607000 5.853980 2.479452 10.053549 5.703582 15 C 5.700240 6.844384 3.167942 10.355506 6.711072 16 C 4.724335 6.413996 1.300721 8.886790 5.983580 17 C 6.065093 8.057222 2.307928 7.753767 7.382669 18 C 5.265424 7.373965 1.381142 6.861435 6.570151 19 C 8.260999 10.415311 6.489955 1.157538 9.133028 20 C 5.649310 7.878233 2.466404 5.387165 6.875805 21 C 6.560148 8.810360 3.730928 4.830873 7.750901 22 C 7.282480 9.536658 4.876414 3.507834 8.368223 23 C 7.200826 9.415390 5.083658 2.596174 8.190287 24 C 6.378896 8.546179 4.250991 3.510430 7.362647 25 C 5.547867 7.735247 2.869657 4.834082 6.661085 26 C 3.987758 4.264528 4.440459 11.389599 4.582996 27 C 4.332532 4.299984 5.227954 11.612543 4.652988 28 C 5.402591 4.840030 6.576726 12.943877 5.477684 29 C 6.096994 5.319726 7.230974 14.001165 6.166674 30 C 5.857417 5.287008 6.687479 13.824793 6.113179 31 C 4.870286 4.779173 5.350018 12.580572 5.370583 32 H 2.098774 2.151100 6.358178 9.699363 1.080449 33 H 3.230766 2.148938 6.126427 12.281240 3.148186 34 H 3.150518 4.899663 2.014177 8.194384 4.260282 35 H 5.106710 6.113585 3.321535 10.946375 6.145231 36 H 6.940875 8.957801 3.350043 7.703747 8.247740 37 H 6.925681 9.130270 4.066798 5.637160 8.143777 38 H 8.114094 10.352556 5.836259 3.484154 9.172016 39 H 6.637174 8.692284 4.894428 3.489060 7.496986 40 H 5.131495 7.207616 2.519779 5.651058 6.214390 41 H 4.121601 4.356217 4.998769 10.840693 4.443331 42 H 7.034671 6.027895 8.306539 15.012989 6.976962 43 H 6.654332 5.975690 7.432196 14.712761 6.891137 44 H 3.260155 3.978143 4.038443 10.910331 4.128314 45 H 2.507679 4.192817 2.725464 9.139246 3.744960 46 H 5.566476 6.846299 2.972435 9.619694 6.560273 47 H 6.612986 7.848080 3.467465 10.531954 7.687565 48 H 6.029060 6.828490 4.172800 11.314954 6.890318 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333022 1.550266 0.000000 14 C 4.757623 2.549381 1.560270 0.000000 15 C 5.823529 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956349 2.519631 1.506444 2.483365 17 C 7.213110 4.762199 4.813487 3.913986 4.678858 18 C 6.667165 4.353038 4.272872 3.670875 4.347057 19 C 10.385719 8.933538 8.947007 8.926927 9.259609 20 C 7.386347 5.330591 5.292681 4.938316 5.478900 21 C 8.372716 6.360334 6.527321 6.144204 6.769026 22 C 9.256065 7.441159 7.598470 7.344073 7.883128 23 C 9.257080 7.635354 7.636896 7.540428 7.922602 24 C 8.374806 6.804573 6.617292 6.602953 6.862137 25 C 7.393733 5.607279 5.359721 5.239836 5.551375 26 C 3.205035 2.505160 1.524030 2.531367 3.009602 27 C 3.569656 3.563509 2.535950 3.625588 3.681192 28 C 4.204099 4.693593 3.806596 4.771751 4.692901 29 C 4.523412 5.049162 4.346903 5.122645 5.146822 30 C 4.235862 4.365413 3.842878 4.415226 4.688501 31 C 3.582366 3.090258 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178721 6.607735 7.554661 33 H 1.081590 2.861299 3.526441 4.816829 5.837193 34 H 4.286247 2.623750 1.931511 2.535157 3.104350 35 H 4.894162 2.767987 2.165905 1.093312 2.160812 36 H 8.138252 5.720012 5.871742 4.950027 5.679510 37 H 8.608132 6.503341 6.806546 6.303174 7.046140 38 H 10.094333 8.299890 8.557980 8.275947 8.865297 39 H 8.629218 7.271630 6.968806 7.084547 7.205219 40 H 6.840904 5.127893 4.648356 4.614637 4.772291 41 H 3.862391 3.811516 2.736678 3.877047 3.824736 42 H 5.346661 6.093769 5.429759 6.175059 6.117197 43 H 4.899809 5.042318 4.687669 5.084944 5.405496 44 H 2.747937 1.091580 2.187542 2.818090 4.240466 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982363 4.193079 2.765704 2.163124 1.091755 47 H 6.787211 4.713365 3.502533 2.171118 1.092226 48 H 5.787522 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403588 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438636 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757232 2.486659 3.723963 1.399860 26 C 3.861347 6.237159 5.763762 10.335508 6.785592 27 C 4.890112 7.258673 6.596396 10.621769 7.433171 28 C 6.140460 8.542985 7.946292 11.971170 8.814871 29 C 6.575291 8.973356 8.565769 12.989021 9.583416 30 C 5.852852 8.173774 7.947287 12.763693 9.096323 31 C 4.503859 6.807990 6.584598 11.500520 7.753975 32 H 6.773948 7.998787 7.095074 8.946448 7.191458 33 H 5.693388 7.603786 7.196352 11.290278 8.066551 34 H 2.520429 4.276869 3.260447 7.141407 3.854667 35 H 2.120298 4.255843 4.327322 9.806128 5.703016 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671212 3.405930 39 H 6.184768 5.878038 4.636286 2.673148 3.405366 40 H 3.773057 4.023581 2.683425 4.600161 2.149239 41 H 4.929687 7.190507 6.351822 9.893567 7.003709 42 H 7.640946 10.040317 9.644300 14.015376 10.657399 43 H 6.484589 8.710026 8.627454 13.633684 9.850302 44 H 3.350854 5.077142 4.945567 9.820747 6.065281 45 H 2.564655 3.917611 3.498761 8.054239 4.423655 46 H 2.756093 4.794461 4.178831 8.560468 5.074225 47 H 2.696593 4.495741 4.397926 9.428031 5.583077 48 H 3.437422 5.712139 5.401732 10.235143 6.524631 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093790 9.061963 7.971371 6.754737 27 C 8.751022 9.672303 9.444916 8.241370 7.146404 28 C 10.132822 11.058620 10.814646 9.593384 8.518183 29 C 10.859756 11.884550 11.769895 10.607428 9.452319 30 C 10.304333 11.425941 11.472134 10.405702 9.165786 31 C 8.940048 10.082331 10.183059 9.164761 7.896098 32 H 7.982281 8.432864 8.146354 7.365795 6.854325 33 H 9.077834 10.047921 10.109735 9.213195 8.150536 34 H 5.174312 6.057490 5.889049 4.773847 3.597145 35 H 6.796322 8.068482 8.396100 7.547152 6.170820 36 H 2.925989 4.245394 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343119 9.149831 8.788600 7.530015 6.536119 42 H 11.939417 12.954795 12.814475 11.632912 10.497723 43 H 11.007515 12.181131 12.313534 11.296718 10.024925 44 H 7.008707 8.169691 8.492719 7.736823 6.502477 45 H 5.356005 6.449654 6.740581 6.029492 4.845866 46 H 6.431642 7.416990 7.286511 6.129572 4.898055 47 H 6.784137 7.936632 8.077166 7.109192 5.797247 48 H 7.829237 8.930211 8.920996 7.809499 6.527303 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554559 5.485338 6.280388 7.059697 7.113808 33 H 3.026864 3.487269 3.855180 3.856283 3.435113 34 H 3.200808 3.615167 5.001465 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062289 36 H 7.287989 8.332387 9.610018 10.006609 9.160407 37 H 8.325712 9.172166 10.535246 11.145493 10.466501 38 H 10.066369 10.689630 12.075826 12.870024 12.364829 39 H 8.212258 8.300862 9.605837 10.714762 10.652805 40 H 5.947435 6.223850 7.576551 8.563063 8.369574 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975055 4.899992 4.950434 4.019815 45 H 3.456556 4.470872 5.687097 6.109394 5.412456 46 H 3.350327 3.701523 4.811678 5.527909 5.299260 47 H 4.010482 4.736435 5.665498 5.999401 5.443904 48 H 2.669619 3.181069 3.946568 4.291781 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409412 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436318 4.886852 4.869229 0.000000 35 H 2.792341 7.124762 4.744676 3.536190 0.000000 36 H 7.799149 8.818158 8.532597 5.316171 5.198978 37 H 9.084517 8.445254 9.245014 5.701571 6.801170 38 H 11.008118 9.197412 10.888877 7.080184 8.937889 39 H 9.483509 7.405346 9.496174 5.052355 8.091735 40 H 7.155479 6.468791 7.561482 2.809112 5.629086 41 H 3.371487 5.128954 4.060074 3.180576 4.515076 42 H 3.388359 7.822354 4.617680 6.935595 6.025901 43 H 2.133850 7.911394 3.967270 6.558013 4.529555 44 H 2.788525 5.163078 2.713093 3.618789 2.592110 45 H 4.095022 4.590950 3.806560 2.511066 3.091578 46 H 4.293510 7.293234 6.157292 2.655528 3.062373 47 H 4.447100 8.529564 6.765446 3.931329 2.517695 48 H 3.119442 7.773450 5.643884 3.749561 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267226 8.877216 10.190175 7.484683 5.566178 42 H 11.068920 12.228627 13.944415 11.701691 9.589304 43 H 9.644338 11.083472 13.086466 11.598472 9.273435 44 H 5.964859 7.004248 8.971408 8.267065 6.075253 45 H 4.824988 5.460591 7.270249 6.604303 4.538367 46 H 5.807142 6.867414 8.445315 6.357560 4.010949 47 H 5.388808 6.974139 8.871866 7.525299 5.128681 48 H 6.710656 8.108238 9.922739 8.075985 5.683237 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947205 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530340 6.492398 6.135801 4.755699 4.369865 47 H 4.901911 6.921629 6.028562 4.926377 4.844846 48 H 3.519748 5.195813 4.634683 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722904 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923476669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000037 -0.000012 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3158 412. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000034 -0.000004278 -0.000002104 2 9 -0.000001187 -0.000001810 -0.000000522 3 9 0.000001967 0.000004326 0.000001518 4 8 0.000000708 0.000001268 0.000000417 5 7 -0.000002860 0.000000985 0.000001445 6 7 -0.000002988 0.000002038 0.000001936 7 7 -0.000003937 0.000003154 0.000002841 8 7 0.000000767 -0.000001344 -0.000000895 9 7 0.000001211 0.000001507 0.000000385 10 6 -0.000003727 0.000003218 0.000002702 11 6 -0.000003484 0.000001857 0.000001972 12 6 -0.000002057 -0.000000372 0.000000447 13 6 0.000000035 0.000000068 0.000000022 14 6 0.000000884 -0.000001538 -0.000001045 15 6 0.000002877 -0.000001184 -0.000001490 16 6 0.000000629 -0.000002170 -0.000001257 17 6 0.000000046 -0.000003855 -0.000001907 18 6 0.000000416 -0.000002255 -0.000001228 19 6 0.000001096 0.000000888 0.000000136 20 6 0.000000589 -0.000001447 -0.000000917 21 6 -0.000000171 -0.000002218 -0.000001057 22 6 -0.000000034 -0.000001460 -0.000000695 23 6 0.000000877 0.000000111 -0.000000220 24 6 0.000001633 0.000000914 -0.000000125 25 6 0.000001439 0.000000151 -0.000000395 26 6 0.000000254 0.000000640 0.000000245 27 6 0.000000994 0.000002263 0.000000782 28 6 0.000001156 0.000002820 0.000001034 29 6 0.000000595 0.000001842 0.000000751 30 6 -0.000000200 0.000000292 0.000000166 31 6 -0.000000326 -0.000000321 0.000000002 32 1 -0.000004069 0.000004171 0.000003310 33 1 -0.000003487 0.000001302 0.000001710 34 1 0.000000702 0.000000845 0.000000185 35 1 0.000000307 -0.000002454 -0.000001304 36 1 -0.000000263 -0.000004843 -0.000002312 37 1 -0.000000886 -0.000003435 -0.000001417 38 1 -0.000000579 -0.000002081 -0.000000846 39 1 0.000002336 0.000002118 0.000000318 40 1 0.000002038 0.000000748 -0.000000250 41 1 0.000001501 0.000003021 0.000001014 42 1 0.000000731 0.000002360 0.000000933 43 1 -0.000000726 -0.000000509 -0.000000036 44 1 -0.000002562 -0.000001286 0.000000210 45 1 -0.000002167 -0.000000845 0.000000220 46 1 0.000003407 -0.000000193 -0.000001164 47 1 0.000003462 -0.000002254 -0.000002189 48 1 0.000003088 -0.000000755 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000016 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= 3.18D-12 DEPred=-5.56D-11 R=-5.72D-02 Trust test=-5.72D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.26982876D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 -0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20444 -0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 -0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12153 0.00000 0.00000 0.00000 0.00000 3.12153 D3 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18404 -0.00000 0.00000 0.00000 0.00000 1.18404 D6 -0.93945 0.00000 0.00000 0.00000 0.00000 -0.93944 D7 -3.03587 -0.00000 0.00000 0.00000 0.00000 -3.03587 D8 0.00764 -0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 -0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 0.00000 0.00000 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0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.861212D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963151 7.935215 6.652525 2 9 0 -2.032130 10.792563 2.892819 3 9 0 2.331541 9.568308 -0.072458 4 8 0 1.107688 8.410904 4.417661 5 7 0 1.139584 11.153879 5.063906 6 7 0 2.169570 10.877951 5.888384 7 7 0 2.735979 12.511863 4.433111 8 7 0 -0.479088 7.355685 6.488461 9 7 0 3.707044 4.240116 12.055717 10 6 0 3.099813 11.716756 5.474186 11 6 0 1.497551 12.123472 4.200592 12 6 0 -0.086630 10.387398 5.130820 13 6 0 -0.046797 9.169968 4.171862 14 6 0 -1.327755 8.298845 4.358227 15 6 0 -1.293940 7.069429 3.440525 16 6 0 -1.458089 7.853059 5.791288 17 6 0 -2.195118 7.250840 8.028194 18 6 0 -0.874512 7.014116 7.766946 19 6 0 2.935985 4.712607 11.333141 20 6 0 0.108778 6.431313 8.698234 21 6 0 -0.140768 6.387437 10.075641 22 6 0 0.780822 5.822362 10.942781 23 6 0 1.975717 5.298422 10.436269 24 6 0 2.241141 5.346086 9.063881 25 6 0 1.310393 5.910224 8.204074 26 6 0 0.049445 9.668486 2.734891 27 6 0 1.164458 9.370399 1.952914 28 6 0 1.249247 9.868021 0.661424 29 6 0 0.262431 10.663468 0.101309 30 6 0 -0.854619 10.967641 0.872845 31 6 0 -0.938854 10.468358 2.161501 32 1 0 4.072583 11.761407 5.942261 33 1 0 0.829896 12.506533 3.440764 34 1 0 1.008738 8.009129 5.298377 35 1 0 -2.196729 8.914561 4.111023 36 1 0 -2.751913 7.043206 8.929651 37 1 0 -1.053403 6.814279 10.477933 38 1 0 0.587626 5.791368 12.009055 39 1 0 3.170241 4.940129 8.680015 40 1 0 1.505418 5.945568 7.138529 41 1 0 1.961439 8.760588 2.358355 42 1 0 0.373065 11.032123 -0.911285 43 1 0 -1.659550 11.585374 0.492313 44 1 0 -0.930285 11.037356 4.891342 45 1 0 -0.179731 10.045070 6.163220 46 1 0 -0.401016 6.477163 3.649896 47 1 0 -2.177294 6.448384 3.604681 48 1 0 -1.274180 7.375581 2.392161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813173 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668258 4.225624 4.795682 0.000000 5 N 5.451234 3.860562 5.506090 2.818255 0.000000 6 N 5.965605 5.160910 6.105165 3.062179 1.347877 7 N 7.638821 5.297486 5.397058 4.412418 2.188721 8 N 2.556041 5.210827 7.472683 2.814171 4.367577 9 N 9.345573 12.642444 13.318193 9.082512 10.162548 10 C 7.242104 5.818456 5.997609 4.001682 2.080302 11 C 6.591763 3.992522 5.048104 3.739287 1.346685 12 C 4.074698 2.992954 5.795909 2.416924 1.447609 13 C 4.022864 2.865365 4.881538 1.403364 2.477730 14 C 2.840872 2.976944 5.884977 2.438744 3.838875 15 C 3.721934 3.834923 5.632900 2.919275 5.023956 16 C 1.735999 4.167893 7.189359 2.963318 4.262911 17 C 1.717763 6.240388 9.564615 5.028939 5.927981 18 C 2.540231 6.274859 8.846407 4.134954 5.338599 19 C 8.191043 11.527666 12.410918 8.052574 9.166262 20 C 3.985398 7.570128 9.576348 4.820779 6.047605 21 C 4.698850 8.635700 10.918524 6.137247 7.033901 22 C 6.073531 9.870029 11.737645 7.027416 7.944492 23 C 6.757352 10.156380 11.348650 6.831154 7.990480 24 C 6.293082 9.273994 10.065189 5.680246 7.137485 25 C 4.977055 7.951046 9.106333 4.542182 6.114389 26 C 5.237158 2.370959 3.619282 2.352255 2.969698 27 C 6.417419 3.622727 2.345928 2.645530 3.586041 28 C 7.574518 4.074474 1.341556 4.031444 4.587734 29 C 7.795267 3.615827 2.347506 4.941599 5.063326 30 C 6.859024 2.344670 3.606016 4.790957 4.645053 31 C 5.539304 1.354691 4.061545 3.675827 3.635079 32 H 8.040260 6.892407 6.634588 4.726614 3.121391 33 H 6.752745 3.380699 4.819837 4.219677 2.135455 34 H 4.197032 4.772954 5.746888 0.973076 3.156192 35 H 2.829445 2.244550 6.199526 3.356616 4.129590 36 H 2.454710 7.142766 10.642161 6.093043 6.854587 37 H 4.420111 8.620824 11.417236 6.629210 7.276882 38 H 6.774696 10.722912 12.777694 8.047466 8.791830 39 H 7.120376 9.736903 9.936259 5.870951 7.470642 40 H 4.915588 7.350759 8.112032 3.693128 5.618220 41 H 6.585797 4.512556 2.588095 2.256526 3.704496 42 H 8.827933 4.507056 2.584959 5.983988 6.025386 43 H 7.278135 2.555346 4.507364 5.757015 5.377806 44 H 4.105800 2.295230 6.118572 3.357969 2.080316 45 H 3.526802 3.832186 6.739248 2.715681 2.044148 46 H 4.207878 4.675081 5.556794 2.570020 5.122943 47 H 3.481033 4.404511 6.601884 3.911972 5.939083 48 H 4.616981 3.535664 4.887088 3.293606 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447678 6.414615 0.000000 9 N 9.190249 11.290212 7.630518 0.000000 10 C 1.319282 1.359561 5.732035 9.979250 0.000000 11 C 2.202630 1.318567 5.645639 11.346019 2.086793 12 C 2.430018 3.601010 3.344921 10.006760 3.469656 13 C 3.282672 4.356644 2.974077 10.027459 4.252450 14 C 4.607001 5.853978 2.479452 10.053548 5.703581 15 C 5.700242 6.844382 3.167939 10.355499 6.711072 16 C 4.724332 6.413993 1.300721 8.886790 5.983576 17 C 6.065082 8.057214 2.307928 7.753767 7.382659 18 C 5.265420 7.373962 1.381142 6.861435 6.570147 19 C 8.261007 10.415316 6.489955 1.157538 9.133034 20 C 5.649310 7.878232 2.466404 5.387165 6.875804 21 C 6.560145 8.810358 3.730928 4.830874 7.750896 22 C 7.282480 9.536658 4.876414 3.507835 8.368221 23 C 7.200831 9.415393 5.083658 2.596174 8.190291 24 C 6.378905 8.546184 4.250991 3.510430 7.362654 25 C 5.547875 7.735250 2.869656 4.834082 6.661090 26 C 3.987763 4.264528 4.440460 11.389602 4.583000 27 C 4.332539 4.299983 5.227954 11.612544 4.652993 28 C 5.402598 4.840030 6.576726 12.943878 5.477690 29 C 6.097001 5.319728 7.230974 14.001167 6.166681 30 C 5.857422 5.287013 6.687480 13.824796 6.113186 31 C 4.870290 4.779176 5.350019 12.580575 5.370588 32 H 2.098774 2.151100 6.358178 9.699370 1.080449 33 H 3.230766 2.148938 6.126428 12.281247 3.148186 34 H 3.150520 4.899659 2.014178 8.194385 4.260281 35 H 5.106710 6.113586 3.321536 10.946375 6.145231 36 H 6.940862 8.957792 3.350043 7.703748 8.247727 37 H 6.925673 9.130266 4.066798 5.637160 8.143769 38 H 8.114092 10.352555 5.836260 3.484154 9.172013 39 H 6.637188 8.692291 4.894427 3.489059 7.496997 40 H 5.131507 7.207621 2.519778 5.651058 6.214398 41 H 4.121608 4.356212 4.998770 10.840694 4.443335 42 H 7.034678 6.027898 8.306539 15.012991 6.976970 43 H 6.654337 5.975696 7.432197 14.712765 6.891143 44 H 3.260154 3.978145 4.038449 10.910342 4.128315 45 H 2.507677 4.192817 2.725470 9.139257 3.744958 46 H 5.566478 6.846296 2.972431 9.619686 6.560272 47 H 6.612987 7.848078 3.467461 10.531945 7.687565 48 H 6.029062 6.828488 4.172797 11.314948 6.890319 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333019 1.550266 0.000000 14 C 4.757623 2.549381 1.560270 0.000000 15 C 5.823527 3.914539 2.549997 1.534531 0.000000 16 C 5.431625 2.956348 2.519631 1.506444 2.483365 17 C 7.213105 4.762194 4.813485 3.913986 4.678861 18 C 6.667164 4.353039 4.272873 3.670874 4.347056 19 C 10.385725 8.933547 8.947010 8.926926 9.259604 20 C 7.386348 5.330595 5.292682 4.938316 5.478897 21 C 8.372717 6.360337 6.527321 6.144204 6.769023 22 C 9.256068 7.441164 7.598471 7.344073 7.883124 23 C 9.257084 7.635361 7.636899 7.540428 7.922597 24 C 8.374812 6.804581 6.617295 6.602953 6.862130 25 C 7.393737 5.607286 5.359723 5.239835 5.551369 26 C 3.205034 2.505160 1.524030 2.531367 3.009602 27 C 3.569652 3.563509 2.535950 3.625588 3.681192 28 C 4.204096 4.693593 3.806596 4.771751 4.692901 29 C 4.523411 5.049162 4.346903 5.122645 5.146822 30 C 4.235864 4.365413 3.842878 4.415226 4.688501 31 C 3.582368 3.090258 2.554042 3.111854 3.648932 32 H 3.129744 4.454817 5.178722 6.607734 7.554661 33 H 1.081590 2.861300 3.526437 4.816828 5.837189 34 H 4.286244 2.623751 1.931512 2.535156 3.104348 35 H 4.894163 2.767987 2.165905 1.093312 2.160812 36 H 8.138245 5.720006 5.871740 4.950027 5.679513 37 H 8.608131 6.503342 6.806546 6.303175 7.046139 38 H 10.094335 8.299894 8.557981 8.275947 8.865294 39 H 8.629226 7.271640 6.968810 7.084546 7.205212 40 H 6.840909 5.127902 4.648359 4.614636 4.772284 41 H 3.862384 3.811517 2.736678 3.877047 3.824736 42 H 5.346661 6.093769 5.429759 6.175059 6.117197 43 H 4.899813 5.042317 4.687668 5.084944 5.405496 44 H 2.747939 1.091580 2.187543 2.818091 4.240467 45 H 3.314354 1.091654 2.179216 2.761387 4.184372 46 H 5.982359 4.193079 2.765704 2.163124 1.091755 47 H 6.787210 4.713365 3.502533 2.171118 1.092226 48 H 5.787520 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610107 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757232 2.486659 3.723963 1.399860 26 C 3.861347 6.237158 5.763762 10.335510 6.785593 27 C 4.890112 7.258672 6.596396 10.621770 7.433171 28 C 6.140459 8.542984 7.946292 11.971171 8.814871 29 C 6.575291 8.973354 8.565769 12.989022 9.583416 30 C 5.852852 8.173773 7.947287 12.763696 9.096324 31 C 4.503859 6.807988 6.584598 11.500523 7.753976 32 H 6.773944 7.998775 7.095068 8.946453 7.191455 33 H 5.693387 7.603783 7.196353 11.290284 8.066554 34 H 2.520427 4.276867 3.260446 7.141409 3.854667 35 H 2.120298 4.255843 4.327323 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817414 2.737758 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184767 5.878038 4.636286 2.673148 3.405366 40 H 3.773057 4.023581 2.683425 4.600161 2.149239 41 H 4.929687 7.190506 6.351821 9.893568 7.003709 42 H 7.640946 10.040316 9.644299 14.015378 10.657399 43 H 6.484589 8.710024 8.627454 13.633687 9.850303 44 H 3.350855 5.077139 4.945570 9.820757 6.065287 45 H 2.564653 3.917605 3.498762 8.054249 4.423660 46 H 2.756093 4.794462 4.178829 8.560461 5.074220 47 H 2.696593 4.495745 4.397924 9.428024 5.583073 48 H 3.437422 5.712141 5.401731 10.235138 6.524628 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093791 9.061965 7.971373 6.754738 27 C 8.751022 9.672303 9.444917 8.241371 7.146406 28 C 10.132822 11.058620 10.814646 9.593385 8.518184 29 C 10.859757 11.884551 11.769896 10.607429 9.452320 30 C 10.304334 11.425942 11.472136 10.405704 9.165788 31 C 8.940049 10.082333 10.183061 9.164764 7.896099 32 H 7.982274 8.432860 8.146356 7.365802 6.854329 33 H 9.077836 10.047925 10.109740 9.213200 8.150539 34 H 5.174311 6.057490 5.889050 4.773849 3.597148 35 H 6.796323 8.068483 8.396100 7.547152 6.170820 36 H 2.925988 4.245394 5.259720 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343118 9.149830 8.788600 7.530016 6.536120 42 H 11.939417 12.954796 12.814476 11.632913 10.497723 43 H 11.007517 12.181133 12.313536 11.296720 10.024926 44 H 7.008712 8.169697 8.492727 7.736833 6.502485 45 H 5.356009 6.449660 6.740591 6.029503 4.845875 46 H 6.431639 7.416985 7.286504 6.129564 4.898048 47 H 6.784134 7.936627 8.077159 7.109183 5.797240 48 H 7.829234 8.930208 8.920991 7.809493 6.527298 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554564 5.485344 6.280397 7.059706 7.113815 33 H 3.026858 3.487258 3.855170 3.856276 3.435111 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018361 4.062289 36 H 7.287987 8.332386 9.610017 10.006607 9.160405 37 H 8.325712 9.172166 10.535245 11.145493 10.466501 38 H 10.066370 10.689629 12.075826 12.870024 12.364831 39 H 8.212261 8.300864 9.605839 10.714764 10.652807 40 H 5.947437 6.223852 7.576553 8.563064 8.369575 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975055 4.899991 4.950433 4.019814 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350328 3.701523 4.811678 5.527910 5.299261 47 H 4.010482 4.736435 5.665497 5.999401 5.443904 48 H 2.669619 3.181069 3.946567 4.291781 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409417 0.000000 33 H 2.986494 4.162658 0.000000 34 H 4.436318 4.886852 4.869225 0.000000 35 H 2.792341 7.124762 4.744678 3.536189 0.000000 36 H 7.799147 8.818143 8.532594 5.316168 5.198978 37 H 9.084518 8.445243 9.245016 5.701569 6.801171 38 H 11.008119 9.197405 10.888881 7.080183 8.937890 39 H 9.483512 7.405359 9.496180 5.052359 8.091734 40 H 7.155481 6.468800 7.561485 2.809117 5.629086 41 H 3.371487 5.128960 4.060062 3.180576 4.515076 42 H 3.388359 7.822364 4.617674 6.935595 6.025901 43 H 2.133850 7.911402 3.967271 6.558013 4.529554 44 H 2.788524 5.163078 2.713097 3.618790 2.592111 45 H 4.095021 4.590949 3.806562 2.511068 3.091576 46 H 4.293510 7.293234 6.157287 2.655526 3.062374 47 H 4.447100 8.529564 6.765444 3.931327 2.517695 48 H 3.119442 7.773452 5.643879 3.749559 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267225 8.877215 10.190174 7.484684 5.566180 42 H 11.068918 12.228627 13.944416 11.701693 9.589305 43 H 9.644335 11.083473 13.086468 11.598475 9.273436 44 H 5.964855 7.004251 8.971414 8.267075 6.075262 45 H 4.824981 5.460592 7.270254 6.604316 4.538377 46 H 5.807145 6.867412 8.445310 6.357550 4.010940 47 H 5.388813 6.974138 8.871863 7.525289 5.128671 48 H 6.710658 8.108237 9.922736 8.075977 5.683231 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947204 4.492617 0.000000 45 H 4.550989 7.164389 6.059834 1.779224 0.000000 46 H 3.530340 6.492398 6.135801 4.755699 4.369865 47 H 4.901911 6.921629 6.028562 4.926378 4.844845 48 H 3.519747 5.195813 4.634683 4.446659 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722904 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923587260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000008 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1631 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000013 -0.000004313 -0.000002132 2 9 -0.000001210 -0.000001790 -0.000000533 3 9 0.000001977 0.000004314 0.000001487 4 8 0.000000670 0.000001274 0.000000392 5 7 -0.000002819 0.000000997 0.000001529 6 7 -0.000002918 0.000001922 0.000001775 7 7 -0.000004007 0.000003309 0.000003013 8 7 0.000000799 -0.000001155 -0.000000926 9 7 0.000001245 0.000001559 0.000000430 10 6 -0.000003721 0.000003115 0.000002631 11 6 -0.000003524 0.000001857 0.000001935 12 6 -0.000002040 -0.000000369 0.000000451 13 6 0.000000032 0.000000063 -0.000000021 14 6 0.000000888 -0.000001480 -0.000001006 15 6 0.000002834 -0.000001182 -0.000001482 16 6 0.000000564 -0.000002229 -0.000001311 17 6 -0.000000040 -0.000003939 -0.000001941 18 6 0.000000395 -0.000002254 -0.000001161 19 6 0.000000853 0.000000971 -0.000000112 20 6 0.000000589 -0.000001448 -0.000000909 21 6 -0.000000165 -0.000002258 -0.000000963 22 6 0.000000125 -0.000001546 -0.000000743 23 6 0.000000960 0.000000077 -0.000000141 24 6 0.000001631 0.000000919 0.000000058 25 6 0.000001531 0.000000110 -0.000000394 26 6 0.000000327 0.000000634 0.000000218 27 6 0.000000910 0.000002256 0.000000825 28 6 0.000001181 0.000002774 0.000001104 29 6 0.000000627 0.000001853 0.000000694 30 6 -0.000000252 0.000000341 0.000000192 31 6 -0.000000249 -0.000000372 0.000000058 32 1 -0.000004054 0.000004148 0.000003290 33 1 -0.000003511 0.000001348 0.000001739 34 1 0.000000719 0.000000848 0.000000174 35 1 0.000000327 -0.000002479 -0.000001295 36 1 -0.000000266 -0.000004875 -0.000002310 37 1 -0.000000908 -0.000003443 -0.000001423 38 1 -0.000000594 -0.000002080 -0.000000888 39 1 0.000002307 0.000002163 0.000000320 40 1 0.000002037 0.000000764 -0.000000271 41 1 0.000001479 0.000003015 0.000000993 42 1 0.000000735 0.000002374 0.000000917 43 1 -0.000000729 -0.000000481 -0.000000035 44 1 -0.000002559 -0.000001278 0.000000221 45 1 -0.000002173 -0.000000834 0.000000232 46 1 0.000003414 -0.000000198 -0.000001165 47 1 0.000003483 -0.000002243 -0.000002195 48 1 0.000003087 -0.000000763 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004875 RMS 0.000001838 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 0.000000083 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 Trust test= 0.00D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.85510509D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 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 0.000277 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-7.852887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963190 7.935100 6.652479 2 9 0 -2.032107 10.792606 2.892860 3 9 0 2.331512 9.568308 -0.072475 4 8 0 1.107675 8.410852 4.417629 5 7 0 1.139625 11.153828 5.063911 6 7 0 2.169645 10.877849 5.888329 7 7 0 2.735999 12.511840 4.433123 8 7 0 -0.479094 7.355693 6.488457 9 7 0 3.707069 4.240262 12.055769 10 6 0 3.099876 11.716669 5.474134 11 6 0 1.497559 12.123468 4.200635 12 6 0 -0.086595 10.387358 5.130839 13 6 0 -0.046796 9.169945 4.171858 14 6 0 -1.327769 8.298844 4.358219 15 6 0 -1.293986 7.069442 3.440496 16 6 0 -1.458104 7.853034 5.791272 17 6 0 -2.195153 7.250737 8.028152 18 6 0 -0.874529 7.014082 7.766928 19 6 0 2.936002 4.712720 11.333180 20 6 0 0.108769 6.431315 8.698230 21 6 0 -0.140798 6.387425 10.075633 22 6 0 0.780801 5.822386 10.942787 23 6 0 1.975725 5.298496 10.436293 24 6 0 2.241170 5.346173 9.063910 25 6 0 1.310414 5.910275 8.204088 26 6 0 0.049444 9.668489 2.734895 27 6 0 1.164443 9.370391 1.952903 28 6 0 1.249231 9.868032 0.661421 29 6 0 0.262427 10.663509 0.101328 30 6 0 -0.854610 10.967694 0.872879 31 6 0 -0.938844 10.468390 2.161528 32 1 0 4.072667 11.761288 5.942169 33 1 0 0.829872 12.506575 3.440860 34 1 0 1.008737 8.009088 5.298353 35 1 0 -2.196734 8.914580 4.111032 36 1 0 -2.751956 7.043060 8.929593 37 1 0 -1.053457 6.814231 10.477911 38 1 0 0.587588 5.791383 12.009058 39 1 0 3.170293 4.940256 8.680059 40 1 0 1.505455 5.945630 7.138547 41 1 0 1.961414 8.760556 2.358327 42 1 0 0.373059 11.032178 -0.911261 43 1 0 -1.659532 11.585449 0.492365 44 1 0 -0.930247 11.037330 4.891390 45 1 0 -0.179681 10.045012 6.163235 46 1 0 -0.401070 6.477157 3.649848 47 1 0 -2.177349 6.448410 3.604650 48 1 0 -1.274232 7.375611 2.392137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813210 0.000000 3 F 8.713567 5.416022 0.000000 4 O 4.668280 4.225626 4.795677 0.000000 5 N 5.451316 3.860548 5.506081 2.818265 0.000000 6 N 5.965710 5.160894 6.105103 3.062158 1.347877 7 N 7.638903 5.297454 5.397074 4.412458 2.188721 8 N 2.556042 5.210811 7.472684 2.814165 4.367541 9 N 9.345572 12.642400 13.318203 9.082502 10.162443 10 C 7.242204 5.818429 5.997559 4.001686 2.080302 11 C 6.591831 3.992495 5.048148 3.739333 1.346686 12 C 4.074771 2.992957 5.795909 2.416926 1.447609 13 C 4.022894 2.865367 4.881537 1.403364 2.477730 14 C 2.840869 2.976948 5.884975 2.438743 3.838876 15 C 3.721887 3.834929 5.632897 2.919271 5.023957 16 C 1.736000 4.167897 7.189360 2.963323 4.262921 17 C 1.717763 6.240404 9.564622 5.028957 5.928034 18 C 2.540231 6.274852 8.846413 4.134961 5.338597 19 C 8.191041 11.527625 12.410928 8.052565 9.166165 20 C 3.985398 7.570108 9.576356 4.820780 6.047567 21 C 4.698848 8.635676 10.918536 6.137259 7.033878 22 C 6.073530 9.869998 11.737659 7.027423 7.944445 23 C 6.757352 10.156345 11.348660 6.831148 7.990398 24 C 6.293083 9.273963 10.065193 5.680228 7.137384 25 C 4.977057 7.951022 9.106336 4.542164 6.114305 26 C 5.237180 2.370959 3.619282 2.352254 2.969687 27 C 6.417432 3.622727 2.345928 2.645527 3.586032 28 C 7.574529 4.074474 1.341556 4.031441 4.587723 29 C 7.795281 3.615827 2.347507 4.941596 5.063311 30 C 6.859045 2.344670 3.606016 4.790956 4.645036 31 C 5.539330 1.354691 4.061545 3.675827 3.635064 32 H 8.040368 6.892380 6.634510 4.726607 3.121390 33 H 6.752792 3.380668 4.819944 4.219740 2.135455 34 H 4.197063 4.772955 5.746886 0.973076 3.156182 35 H 2.829450 2.244555 6.199525 3.356615 4.129589 36 H 2.454711 7.142789 10.642169 6.093064 6.854657 37 H 4.420108 8.620802 11.417250 6.629231 7.276888 38 H 6.774694 10.722878 12.777710 8.047478 8.791793 39 H 7.120378 9.736870 9.936260 5.870922 7.470516 40 H 4.915591 7.350741 8.112029 3.693094 5.618120 41 H 6.585806 4.512556 2.588095 2.256521 3.704493 42 H 8.827945 4.507056 2.584959 5.983986 6.025371 43 H 7.278158 2.555345 4.507364 5.757014 5.377788 44 H 4.105865 2.295236 6.118583 3.357970 2.080314 45 H 3.526898 3.832197 6.739244 2.715677 2.044151 46 H 4.207832 4.675085 5.556789 2.570015 5.122945 47 H 3.480956 4.404518 6.601882 3.911969 5.939084 48 H 4.616939 3.535669 4.887087 3.293604 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447646 6.414598 0.000000 9 N 9.190133 11.290116 7.630519 0.000000 10 C 1.319282 1.359561 5.732014 9.979142 0.000000 11 C 2.202630 1.318567 5.645614 11.345924 2.086793 12 C 2.430019 3.601009 3.344873 10.006665 3.469657 13 C 3.282655 4.356658 2.974059 10.027429 4.252443 14 C 4.606996 5.853987 2.479455 10.053554 5.703581 15 C 5.700227 6.844398 3.167974 10.355565 6.711067 16 C 4.724351 6.414012 1.300721 8.886791 5.983597 17 C 6.065166 8.057276 2.307928 7.753765 7.382742 18 C 5.265437 7.373975 1.381142 6.861434 6.570169 19 C 8.260903 10.415233 6.489956 1.157538 9.132939 20 C 5.649285 7.878214 2.466405 5.387165 6.875790 21 C 6.560150 8.810354 3.730927 4.830872 7.750910 22 C 7.282454 9.536630 4.876414 3.507833 8.368204 23 C 7.200747 9.415328 5.083660 2.596173 8.190219 24 C 6.378782 8.546100 4.250995 3.510430 7.362546 25 C 5.547775 7.735188 2.869662 4.834081 6.661008 26 C 3.987725 4.264529 4.440451 11.389581 4.582969 27 C 4.332486 4.299997 5.227951 11.612539 4.652954 28 C 5.402542 4.840034 6.576725 12.943876 5.477641 29 C 6.096951 5.319712 7.230970 14.001155 6.166629 30 C 5.857382 5.286984 6.687472 13.824770 6.113139 31 C 4.870258 4.779153 5.350007 12.580545 5.370551 32 H 2.098774 2.151100 6.358161 9.699257 1.080449 33 H 3.230766 2.148938 6.126404 12.281159 3.148186 34 H 3.150487 4.899677 2.014179 8.194371 4.260272 35 H 5.106709 6.113581 3.321531 10.946368 6.145228 36 H 6.940969 8.957871 3.350043 7.703743 8.247834 37 H 6.925723 9.130289 4.066794 5.637159 8.143823 38 H 8.114084 10.352536 5.836258 3.484153 9.172014 39 H 6.637021 8.692178 4.894433 3.489060 7.496845 40 H 5.131372 7.207543 2.519787 5.651058 6.214285 41 H 4.121553 4.356247 4.998769 10.840699 4.443304 42 H 7.034626 6.027879 8.306536 15.012981 6.976914 43 H 6.654301 5.975656 7.432187 14.712732 6.891096 44 H 3.260161 3.978133 4.038393 10.910232 4.128314 45 H 2.507693 4.192817 2.725409 9.139141 3.744968 46 H 5.566459 6.846322 2.972477 9.619772 6.560269 47 H 6.612978 7.848092 3.467503 10.532032 7.687563 48 H 6.029040 6.828501 4.172827 11.315015 6.890305 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333040 1.550266 0.000000 14 C 4.757632 2.549382 1.560270 0.000000 15 C 5.823548 3.914540 2.549997 1.534531 0.000000 16 C 5.431637 2.956351 2.519633 1.506445 2.483365 17 C 7.213148 4.762230 4.813502 3.913986 4.678841 18 C 6.667163 4.353022 4.272870 3.670877 4.347071 19 C 10.385639 8.933457 8.946981 8.926932 9.259665 20 C 7.386318 5.330547 5.292669 4.938320 5.478932 21 C 8.372693 6.360298 6.527313 6.144204 6.769050 22 C 9.256024 7.441108 7.598457 7.344075 7.883163 23 C 9.257014 7.635281 7.636874 7.540434 7.922653 24 C 8.374731 6.804490 6.617264 6.602963 6.862198 25 C 7.393674 5.607207 5.359696 5.239845 5.551430 26 C 3.205051 2.505160 1.524030 2.531368 3.009604 27 C 3.569691 3.563509 2.535949 3.625587 3.681192 28 C 4.204128 4.693594 3.806596 4.771750 4.692900 29 C 4.523423 5.049164 4.346903 5.122645 5.146823 30 C 4.235856 4.365416 3.842879 4.415227 4.688504 31 C 3.582360 3.090260 2.554044 3.111856 3.648936 32 H 3.129744 4.454817 5.178709 6.607732 7.554650 33 H 1.081590 2.861297 3.526472 4.816842 5.837224 34 H 4.286263 2.623735 1.931509 2.535167 3.104368 35 H 4.894159 2.767990 2.165905 1.093312 2.160812 36 H 8.138302 5.720054 5.871761 4.950026 5.679486 37 H 8.608127 6.503325 6.806545 6.303170 7.046148 38 H 10.094296 8.299844 8.557969 8.275946 8.865326 39 H 8.629125 7.271534 6.968773 7.084559 7.205292 40 H 6.840838 5.127813 4.648326 4.614651 4.772358 41 H 3.862439 3.811515 2.736676 3.877044 3.824733 42 H 5.346672 6.093771 5.429759 6.175059 6.117197 43 H 4.899791 5.042320 4.687670 5.084945 5.405499 44 H 2.747922 1.091580 2.187542 2.818085 4.240464 45 H 3.314349 1.091653 2.179216 2.761393 4.184375 46 H 5.982389 4.193078 2.765703 2.163124 1.091755 47 H 6.787225 4.713366 3.502533 2.171119 1.092226 48 H 5.787541 4.240471 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610105 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026195 2.502235 3.721930 1.400517 22 C 5.972798 4.403587 3.774432 2.455333 2.420837 23 C 6.316095 5.196788 4.265289 1.438636 2.790997 24 C 5.538874 4.937723 3.764527 2.456347 2.420410 25 C 4.154598 3.757231 2.486660 3.723962 1.399860 26 C 3.861349 6.237171 5.763762 10.335491 6.785586 27 C 4.890113 7.258682 6.596399 10.621766 7.433172 28 C 6.140461 8.542993 7.946296 11.971169 8.814873 29 C 6.575293 8.973363 8.565770 12.989011 9.583413 30 C 5.852854 8.173784 7.947285 12.763672 9.096315 31 C 4.503862 6.808002 6.584595 11.500495 7.753964 32 H 6.773968 7.998872 7.095101 8.946358 7.191451 33 H 5.693393 7.603805 7.196341 11.290203 8.066518 34 H 2.520442 4.276892 3.260459 7.141396 3.854670 35 H 2.120298 4.255844 4.327319 9.806122 5.703011 36 H 3.489866 1.079702 2.208475 6.600044 2.934537 37 H 4.817409 2.737759 2.724222 4.589512 2.159782 38 H 6.862661 5.071585 4.650639 2.671212 3.405930 39 H 6.184773 5.878036 4.636286 2.673148 3.405366 40 H 3.773065 4.023580 2.683427 4.600161 2.149240 41 H 4.929687 7.190515 6.351827 9.893573 7.003715 42 H 7.640947 10.040324 9.644301 14.015369 10.657397 43 H 6.484591 8.710035 8.627450 13.633657 9.850290 44 H 3.350846 5.077160 4.945538 9.820654 6.065226 45 H 2.564662 3.917655 3.498740 8.054139 4.423597 46 H 2.756095 4.794445 4.178852 8.560542 5.074269 47 H 2.696590 4.495710 4.397941 9.428105 5.583116 48 H 3.437421 5.712123 5.401745 10.235200 6.524661 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407386 1.399586 0.000000 24 C 2.789545 2.426857 1.398631 0.000000 25 C 2.415858 2.790821 2.408246 1.387015 0.000000 26 C 8.042885 9.093782 9.061949 7.971355 6.754723 27 C 8.751027 9.672307 9.444914 8.241364 7.146399 28 C 10.132827 11.058623 10.814646 9.593381 8.518181 29 C 10.859754 11.884545 11.769888 10.607420 9.452314 30 C 10.304322 11.425926 11.472117 10.405687 9.165775 31 C 8.940035 10.082313 10.183038 9.164741 7.896082 32 H 7.982306 8.432859 8.146287 7.365686 6.854244 33 H 9.077798 10.047870 10.109672 9.213132 8.150487 34 H 5.174324 6.057496 5.889041 4.773827 3.597127 35 H 6.796311 8.068472 8.396094 7.547153 6.170822 36 H 2.925989 4.245393 5.259716 5.275298 4.279300 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343132 9.149844 8.788606 7.530014 6.536117 42 H 11.939415 12.954792 12.814469 11.632907 10.497720 43 H 11.007499 12.181110 12.313512 11.296699 10.024912 44 H 7.008653 8.169622 8.492634 7.736735 6.502401 45 H 5.355960 6.449590 6.740490 6.029388 4.845773 46 H 6.431680 7.417041 7.286579 6.129651 4.898126 47 H 6.784164 7.936675 8.077232 7.109272 5.797319 48 H 7.829259 8.930245 8.921047 7.809560 6.527356 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381794 2.720004 2.392812 1.384562 32 H 5.554524 5.485289 6.280327 7.059637 7.113758 33 H 3.026911 3.487349 3.855263 3.856341 3.435136 34 H 3.200807 3.615165 5.001464 5.883196 5.640055 35 H 2.739971 4.020298 4.968255 5.018362 4.062290 36 H 7.288004 8.332398 9.610028 10.006619 9.160421 37 H 8.325711 9.172175 10.535252 11.145491 10.466490 38 H 10.066362 10.689636 12.075831 12.870019 12.364813 39 H 8.212238 8.300852 9.605832 10.714753 10.652788 40 H 5.947419 6.223840 7.576546 8.563058 8.369565 41 H 2.149831 1.082326 2.147836 3.406147 3.874016 42 H 3.906256 3.404594 2.143885 1.083278 2.166677 43 H 3.409440 3.874853 3.382159 2.167212 1.083657 44 H 2.735688 3.975062 4.900002 4.950445 4.019826 45 H 3.456556 4.470869 5.687096 6.109396 5.412461 46 H 3.350328 3.701521 4.811675 5.527908 5.299261 47 H 4.010484 4.736435 5.665497 5.999403 5.443908 48 H 2.669623 3.181070 3.946568 4.291783 3.922662 31 32 33 34 35 31 C 0.000000 32 H 6.409374 0.000000 33 H 2.986510 4.162658 0.000000 34 H 4.436317 4.886836 4.869257 0.000000 35 H 2.792343 7.124759 4.744671 3.536197 0.000000 36 H 7.799165 8.818268 8.532625 5.316195 5.198980 37 H 9.084506 8.445322 9.244987 5.701592 6.801154 38 H 11.008099 9.197427 10.888826 7.080194 8.937876 39 H 9.483487 7.405186 9.496102 5.052325 8.091739 40 H 7.155465 6.468676 7.561435 2.809075 5.629095 41 H 3.371487 5.128908 4.060163 3.180573 4.515074 42 H 3.388359 7.822289 4.617735 6.935594 6.025901 43 H 2.133850 7.911345 3.967269 6.558013 4.529556 44 H 2.788533 5.163080 2.713067 3.618774 2.592107 45 H 4.095026 4.590962 3.806549 2.511044 3.091588 46 H 4.293512 7.293222 6.157335 2.655548 3.062373 47 H 4.447105 8.529558 6.765469 3.931347 2.517696 48 H 3.119447 7.773430 5.643923 3.749577 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309665 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289442 4.958238 4.298490 0.000000 40 H 4.747394 4.295794 4.958644 2.481677 0.000000 41 H 8.267236 8.877233 10.190191 7.484676 5.566167 42 H 11.068929 12.228625 13.944411 11.701685 9.589302 43 H 9.644352 11.083455 13.086442 11.598454 9.273427 44 H 5.964890 7.004210 8.971342 8.266967 6.075176 45 H 4.825045 5.460573 7.270193 6.604185 4.538265 46 H 5.807118 6.867436 8.445361 6.357651 4.011033 47 H 5.388766 6.974143 8.871901 7.525396 5.128768 48 H 6.710633 8.108245 9.922768 8.076058 5.683302 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531344 0.000000 44 H 4.467864 5.947217 4.492629 0.000000 45 H 4.550982 7.164392 6.059841 1.779223 0.000000 46 H 3.530335 6.492396 6.135803 4.755695 4.369864 47 H 4.901908 6.921630 6.028567 4.926373 4.844851 48 H 3.519747 5.195814 4.634687 4.446659 4.748149 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367021 0.0722910 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927505850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000085 -0.000030 0.000025 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2216 1142. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000118 -0.000004221 -0.000002043 2 9 -0.000001014 -0.000001901 -0.000000390 3 9 0.000001935 0.000004358 0.000001535 4 8 0.000000868 0.000001160 0.000000530 5 7 -0.000003031 0.000001605 0.000001379 6 7 -0.000002720 0.000001732 0.000001626 7 7 -0.000003981 0.000002513 0.000002336 8 7 0.000000631 -0.000001529 -0.000000848 9 7 0.000001028 0.000001562 0.000000193 10 6 -0.000003934 0.000003721 0.000003411 11 6 -0.000003515 0.000001770 0.000002191 12 6 -0.000001765 -0.000000587 0.000000275 13 6 -0.000000144 0.000000218 -0.000000122 14 6 0.000001031 -0.000001724 -0.000001075 15 6 0.000002972 -0.000001049 -0.000001369 16 6 0.000000577 -0.000002283 -0.000001167 17 6 0.000000110 -0.000003871 -0.000001860 18 6 0.000000507 -0.000002218 -0.000001288 19 6 0.000001612 0.000000673 0.000000669 20 6 0.000000620 -0.000001433 -0.000000871 21 6 -0.000000099 -0.000002256 -0.000001368 22 6 -0.000000136 -0.000001385 -0.000000829 23 6 0.000000720 0.000000156 -0.000000474 24 6 0.000001577 0.000000954 -0.000000140 25 6 0.000001183 0.000000294 -0.000000274 26 6 0.000000000 0.000000618 0.000000327 27 6 0.000001255 0.000002172 0.000000622 28 6 0.000001073 0.000002810 0.000001023 29 6 0.000000692 0.000001903 0.000000698 30 6 -0.000000180 0.000000212 0.000000229 31 6 -0.000000650 -0.000000198 -0.000000009 32 1 -0.000003967 0.000004197 0.000003337 33 1 -0.000003472 0.000001350 0.000001732 34 1 0.000000628 0.000000867 0.000000318 35 1 0.000000267 -0.000002319 -0.000001408 36 1 -0.000000306 -0.000004840 -0.000002324 37 1 -0.000000897 -0.000003452 -0.000001396 38 1 -0.000000538 -0.000002113 -0.000000784 39 1 0.000002332 0.000002101 0.000000358 40 1 0.000002036 0.000000739 -0.000000285 41 1 0.000001511 0.000003067 0.000000997 42 1 0.000000721 0.000002347 0.000000968 43 1 -0.000000684 -0.000000548 -0.000000028 44 1 -0.000002749 -0.000001107 0.000000017 45 1 -0.000002105 -0.000000907 0.000000342 46 1 0.000003348 -0.000000166 -0.000001197 47 1 0.000003405 -0.000002280 -0.000002178 48 1 0.000003130 -0.000000715 -0.000001387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004840 RMS 0.000001843 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 0.000000120 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 7.09D-11 DEPred=-7.85D-11 R=-9.03D-01 Trust test=-9.03D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.91077111D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55890 0.44110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 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-0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 -0.00000 0.00000 -0.00000 3.13846 D100 0.00389 0.00000 -0.00000 0.00000 0.00000 0.00389 D101 -3.10787 0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 -0.00000 -0.00000 -0.02307 D106 3.10558 0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 0.00000 -0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.297059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963175 7.935146 6.652497 2 9 0 -2.032116 10.792590 2.892846 3 9 0 2.331520 9.568307 -0.072471 4 8 0 1.107680 8.410873 4.417642 5 7 0 1.139610 11.153848 5.063909 6 7 0 2.169614 10.877889 5.888357 7 7 0 2.735999 12.511841 4.433118 8 7 0 -0.479091 7.355690 6.488459 9 7 0 3.707061 4.240208 12.055749 10 6 0 3.099852 11.716700 5.474161 11 6 0 1.497563 12.123464 4.200616 12 6 0 -0.086609 10.387376 5.130830 13 6 0 -0.046796 9.169955 4.171859 14 6 0 -1.327764 8.298845 4.358222 15 6 0 -1.293968 7.069438 3.440507 16 6 0 -1.458098 7.853044 5.791278 17 6 0 -2.195139 7.250777 8.028168 18 6 0 -0.874523 7.014095 7.766935 19 6 0 2.935997 4.712679 11.333166 20 6 0 0.108772 6.431314 8.698232 21 6 0 -0.140789 6.387424 10.075635 22 6 0 0.780806 5.822372 10.942783 23 6 0 1.975722 5.298469 10.436284 24 6 0 2.241162 5.346146 9.063899 25 6 0 1.310409 5.910261 8.204083 26 6 0 0.049444 9.668488 2.734893 27 6 0 1.164448 9.370394 1.952906 28 6 0 1.249234 9.868027 0.661420 29 6 0 0.262425 10.663493 0.101319 30 6 0 -0.854616 10.967673 0.872867 31 6 0 -0.938849 10.468378 2.161518 32 1 0 4.072633 11.761331 5.942215 33 1 0 0.829892 12.506551 3.440815 34 1 0 1.008737 8.009106 5.298363 35 1 0 -2.196732 8.914574 4.111029 36 1 0 -2.751940 7.043117 8.929615 37 1 0 -1.053442 6.814239 10.477918 38 1 0 0.587598 5.791368 12.009055 39 1 0 3.170279 4.940219 8.680043 40 1 0 1.505445 5.945616 7.138542 41 1 0 1.961422 8.760568 2.358335 42 1 0 0.373057 11.032156 -0.911271 43 1 0 -1.659541 11.585420 0.492346 44 1 0 -0.930261 11.037343 4.891368 45 1 0 -0.179702 10.045037 6.163228 46 1 0 -0.401050 6.477160 3.649866 47 1 0 -2.177329 6.448402 3.604661 48 1 0 -1.274212 7.375601 2.392146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813194 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668271 4.225624 4.795681 0.000000 5 N 5.451284 3.860554 5.506087 2.818260 0.000000 6 N 5.965665 5.160900 6.105136 3.062168 1.347877 7 N 7.638871 5.297470 5.397067 4.412436 2.188721 8 N 2.556041 5.210816 7.472684 2.814167 4.367555 9 N 9.345573 12.642415 13.318201 9.082505 10.162481 10 C 7.242163 5.818442 5.997587 4.001683 2.080302 11 C 6.591806 3.992508 5.048127 3.739310 1.346685 12 C 4.074743 2.992953 5.795909 2.416925 1.447609 13 C 4.022883 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438744 3.838876 15 C 3.721905 3.834925 5.632897 2.919274 5.023957 16 C 1.735999 4.167894 7.189360 2.963321 4.262917 17 C 1.717763 6.240396 9.564619 5.028950 5.928013 18 C 2.540231 6.274853 8.846411 4.134958 5.338598 19 C 8.191042 11.527639 12.410926 8.052568 9.166201 20 C 3.985398 7.570114 9.576354 4.820780 6.047582 21 C 4.698848 8.635686 10.918534 6.137256 7.033890 22 C 6.073530 9.870010 11.737656 7.027421 7.944466 23 C 6.757352 10.156357 11.348658 6.831149 7.990428 24 C 6.293083 9.273972 10.065191 5.680232 7.137418 25 C 4.977056 7.951028 9.106334 4.542168 6.114332 26 C 5.237171 2.370959 3.619282 2.352255 2.969693 27 C 6.417426 3.622727 2.345928 2.645530 3.586038 28 C 7.574524 4.074474 1.341556 4.031443 4.587729 29 C 7.795274 3.615827 2.347506 4.941598 5.063319 30 C 6.859036 2.344670 3.606016 4.790957 4.645045 31 C 5.539319 1.354691 4.061545 3.675827 3.635071 32 H 8.040322 6.892393 6.634552 4.726609 3.121391 33 H 6.752777 3.380684 4.819891 4.219708 2.135455 34 H 4.197050 4.772953 5.746889 0.973076 3.156184 35 H 2.829448 2.244552 6.199524 3.356615 4.129589 36 H 2.454710 7.142778 10.642166 6.093055 6.854630 37 H 4.420109 8.620812 11.417249 6.629226 7.276893 38 H 6.774694 10.722891 12.777708 8.047475 8.791812 39 H 7.120378 9.736879 9.936258 5.870929 7.470557 40 H 4.915591 7.350743 8.112028 3.693102 5.618150 41 H 6.585803 4.512556 2.588095 2.256525 3.704496 42 H 8.827939 4.507057 2.584959 5.983988 6.025379 43 H 7.278147 2.555346 4.507364 5.757015 5.377797 44 H 4.105842 2.295230 6.118577 3.357970 2.080315 45 H 3.526860 3.832189 6.739247 2.715679 2.044150 46 H 4.207850 4.675082 5.556791 2.570019 5.122945 47 H 3.480986 4.404513 6.601880 3.911971 5.939083 48 H 4.616955 3.535666 4.887084 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447657 6.414602 0.000000 9 N 9.190173 11.290145 7.630519 0.000000 10 C 1.319282 1.359562 5.732020 9.979175 0.000000 11 C 2.202630 1.318567 5.645623 11.345956 2.086793 12 C 2.430019 3.601009 3.344894 10.006703 3.469656 13 C 3.282663 4.356651 2.974066 10.027441 4.252446 14 C 4.606998 5.853982 2.479454 10.053552 5.703581 15 C 5.700234 6.844389 3.167960 10.355541 6.711069 16 C 4.724342 6.414003 1.300721 8.886790 5.983587 17 C 6.065130 8.057251 2.307928 7.753767 7.382706 18 C 5.265428 7.373968 1.381142 6.861435 6.570157 19 C 8.260939 10.415257 6.489955 1.157538 9.132968 20 C 5.649291 7.878218 2.466404 5.387165 6.875790 21 C 6.560148 8.810357 3.730928 4.830873 7.750904 22 C 7.282463 9.536640 4.876414 3.507834 8.368208 23 C 7.200775 9.415346 5.083659 2.596174 8.190239 24 C 6.378822 8.546120 4.250992 3.510431 7.362576 25 C 5.547806 7.735201 2.869659 4.834082 6.661030 26 C 3.987744 4.264529 4.440455 11.389589 4.582985 27 C 4.332514 4.299990 5.227953 11.612542 4.652976 28 C 5.402572 4.840033 6.576726 12.943878 5.477668 29 C 6.096977 5.319721 7.230972 14.001160 6.166657 30 C 5.857403 5.286999 6.687475 13.824780 6.113163 31 C 4.870274 4.779165 5.350011 12.580556 5.370570 32 H 2.098774 2.151100 6.358164 9.699290 1.080449 33 H 3.230766 2.148938 6.126413 12.281189 3.148186 34 H 3.150499 4.899663 2.014178 8.194376 4.260272 35 H 5.106709 6.113583 3.321533 10.946371 6.145229 36 H 6.940923 8.957840 3.350043 7.703746 8.247788 37 H 6.925707 9.130287 4.066797 5.637159 8.143806 38 H 8.114088 10.352546 5.836259 3.484154 9.172014 39 H 6.637076 8.692205 4.894430 3.489060 7.496888 40 H 5.131413 7.207557 2.519782 5.651058 6.214314 41 H 4.121583 4.356230 4.998771 10.840698 4.443321 42 H 7.034653 6.027890 8.306537 15.012986 6.976944 43 H 6.654319 5.975677 7.432190 14.712744 6.891121 44 H 3.260158 3.978140 4.038418 10.910277 4.128315 45 H 2.507685 4.192817 2.725435 9.139188 3.744963 46 H 5.566468 6.846308 2.972459 9.619740 6.560270 47 H 6.612982 7.848084 3.467487 10.532001 7.687564 48 H 6.029050 6.828492 4.172816 11.314989 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431632 2.956351 2.519633 1.506445 2.483365 17 C 7.213133 4.762218 4.813496 3.913986 4.678849 18 C 6.667163 4.353031 4.272872 3.670876 4.347065 19 C 10.385668 8.933493 8.946993 8.926930 9.259643 20 C 7.386329 5.330567 5.292674 4.938318 5.478919 21 C 8.372706 6.360318 6.527318 6.144204 6.769039 22 C 9.256043 7.441134 7.598464 7.344075 7.883148 23 C 9.257038 7.635314 7.636884 7.540431 7.922632 24 C 8.374754 6.804524 6.617275 6.602958 6.862173 25 C 7.393691 5.607236 5.359705 5.239841 5.551408 26 C 3.205043 2.505160 1.524030 2.531367 3.009602 27 C 3.569672 3.563509 2.535950 3.625587 3.681190 28 C 4.204113 4.693594 3.806596 4.771749 4.692899 29 C 4.523418 5.049163 4.346903 5.122644 5.146820 30 C 4.235860 4.365413 3.842878 4.415225 4.688501 31 C 3.582364 3.090257 2.554042 3.111854 3.648933 32 H 3.129744 4.454817 5.178715 6.607732 7.554655 33 H 1.081590 2.861299 3.526455 4.816836 5.837207 34 H 4.286250 2.623741 1.931510 2.535163 3.104361 35 H 4.894161 2.767988 2.165905 1.093312 2.160811 36 H 8.138282 5.720037 5.871753 4.950026 5.679497 37 H 8.608137 6.503340 6.806550 6.303173 7.046143 38 H 10.094316 8.299869 8.557976 8.275947 8.865313 39 H 8.629151 7.271571 6.968785 7.084553 7.205263 40 H 6.840853 5.127843 4.648335 4.614644 4.772332 41 H 3.862412 3.811517 2.736678 3.877045 3.824733 42 H 5.346667 6.093769 5.429759 6.175058 6.117196 43 H 4.899803 5.042317 4.687669 5.084944 5.405496 44 H 2.747931 1.091580 2.187543 2.818089 4.240466 45 H 3.314351 1.091653 2.179216 2.761390 4.184374 46 H 5.982375 4.193080 2.765704 2.163124 1.091755 47 H 6.787217 4.713366 3.502533 2.171119 1.092226 48 H 5.787529 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026195 2.502235 3.721930 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438636 2.790997 24 C 5.538872 4.937724 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237166 5.763762 10.335498 6.785589 27 C 4.890113 7.258678 6.596399 10.621769 7.433173 28 C 6.140460 8.542990 7.946295 11.971171 8.814872 29 C 6.575291 8.973359 8.565770 12.989016 9.583415 30 C 5.852852 8.173779 7.947286 12.763681 9.096318 31 C 4.503860 6.807995 6.584596 11.500505 7.753968 32 H 6.773956 7.998829 7.095083 8.946384 7.191446 33 H 5.693392 7.603800 7.196347 11.290231 8.066532 34 H 2.520436 4.276882 3.260454 7.141401 3.854668 35 H 2.120298 4.255843 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737757 2.724222 4.589512 2.159782 38 H 6.862662 5.071584 4.650639 2.671212 3.405930 39 H 6.184770 5.878038 4.636286 2.673148 3.405366 40 H 3.773061 4.023581 2.683426 4.600161 2.149240 41 H 4.929688 7.190513 6.351826 9.893573 7.003715 42 H 7.640946 10.040320 9.644300 14.015373 10.657398 43 H 6.484589 8.710029 8.627451 13.633669 9.850294 44 H 3.350852 5.077156 4.945555 9.820696 6.065253 45 H 2.564659 3.917636 3.498751 8.054184 4.423624 46 H 2.756094 4.794451 4.178843 8.560512 5.074250 47 H 2.696592 4.495724 4.397935 9.428076 5.583100 48 H 3.437422 5.712130 5.401740 10.235177 6.524648 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042889 9.093787 9.061955 7.971360 6.754727 27 C 8.751028 9.672308 9.444916 8.241366 7.146401 28 C 10.132828 11.058624 10.814647 9.593382 8.518181 29 C 10.859757 11.884549 11.769892 10.607422 9.452315 30 C 10.304328 11.425933 11.472124 10.405692 9.165778 31 C 8.940041 10.082322 10.183046 9.164747 7.896087 32 H 7.982291 8.432855 8.146304 7.365717 6.854265 33 H 9.077818 10.047895 10.109696 9.213151 8.150500 34 H 5.174320 6.057494 5.889044 4.773834 3.597133 35 H 6.796316 8.068477 8.396096 7.547152 6.170820 36 H 2.925987 4.245393 5.259718 5.275301 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343130 9.149841 8.788605 7.530015 6.536118 42 H 11.939417 12.954795 12.814472 11.632908 10.497720 43 H 11.007507 12.181119 12.313521 11.296705 10.024915 44 H 7.008683 8.169657 8.492673 7.736773 6.502434 45 H 5.355985 6.449622 6.740531 6.029432 4.845811 46 H 6.431663 7.417019 7.286551 6.129619 4.898097 47 H 6.784152 7.936656 8.077205 7.109241 5.797292 48 H 7.829249 8.930231 8.921026 7.809535 6.527335 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485318 6.280364 7.059674 7.113788 33 H 3.026885 3.487304 3.855217 3.856309 3.435124 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739971 4.020298 4.968254 5.018360 4.062288 36 H 7.287997 8.332393 9.610023 10.006614 9.160413 37 H 8.325715 9.172175 10.535253 11.145495 10.466497 38 H 10.066368 10.689637 12.075832 12.870024 12.364822 39 H 8.212244 8.300854 9.605832 10.714755 10.652792 40 H 5.947422 6.223841 7.576546 8.563057 8.369566 41 H 2.149832 1.082326 2.147835 3.406146 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409440 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950438 4.019818 45 H 3.456555 4.470872 5.687097 6.109394 5.412457 46 H 3.350327 3.701521 4.811676 5.527908 5.299260 47 H 4.010482 4.736433 5.665495 5.999399 5.443903 48 H 2.669619 3.181067 3.946565 4.291779 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409396 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886839 4.869238 0.000000 35 H 2.792341 7.124760 4.744675 3.536194 0.000000 36 H 7.799157 8.818214 8.532617 5.316184 5.198979 37 H 9.084513 8.445293 9.245009 5.701585 6.801162 38 H 11.008109 9.197417 10.888854 7.080191 8.937882 39 H 9.483493 7.405235 9.496120 5.052335 8.091736 40 H 7.155467 6.468708 7.561443 2.809086 5.629090 41 H 3.371487 5.128936 4.060113 3.180577 4.515074 42 H 3.388359 7.822329 4.617705 6.935595 6.025900 43 H 2.133850 7.911375 3.967271 6.558013 4.529554 44 H 2.788526 5.163079 2.713082 3.618781 2.592109 45 H 4.095022 4.590955 3.806555 2.511053 3.091581 46 H 4.293510 7.293228 6.157311 2.655542 3.062373 47 H 4.447100 8.529560 6.765456 3.931341 2.517695 48 H 3.119443 7.773440 5.643900 3.749571 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267233 8.877231 10.190189 7.484677 5.566169 42 H 11.068924 12.228629 13.944416 11.701686 9.589300 43 H 9.644344 11.083465 13.086454 11.598459 9.273427 44 H 5.964880 7.004236 8.971378 8.267007 6.075206 45 H 4.825021 5.460589 7.270223 6.604233 4.538304 46 H 5.807128 6.867425 8.445341 6.357614 4.011000 47 H 5.388784 6.974139 8.871886 7.525359 5.128736 48 H 6.710643 8.108241 9.922755 8.076028 5.683275 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492621 0.000000 45 H 4.550987 7.164390 6.059836 1.779223 0.000000 46 H 3.530337 6.492396 6.135801 4.755698 4.369866 47 H 4.901908 6.921627 6.028562 4.926376 4.844848 48 H 3.519745 5.195811 4.634684 4.446658 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926923508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000038 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000006 -0.000004276 -0.000002098 2 9 -0.000001115 -0.000001848 -0.000000516 3 9 0.000001897 0.000004333 0.000001589 4 8 0.000000829 0.000001241 0.000000333 5 7 -0.000002948 0.000001363 0.000001196 6 7 -0.000002937 0.000001719 0.000001932 7 7 -0.000004389 0.000003094 0.000002774 8 7 0.000000797 -0.000001300 -0.000000782 9 7 0.000001151 0.000001587 0.000000335 10 6 -0.000003562 0.000003345 0.000002759 11 6 -0.000003366 0.000001763 0.000002068 12 6 -0.000001837 -0.000000364 0.000000414 13 6 -0.000000105 -0.000000049 0.000000214 14 6 0.000000963 -0.000001568 -0.000001043 15 6 0.000002807 -0.000001116 -0.000001383 16 6 0.000000549 -0.000002263 -0.000001246 17 6 -0.000000025 -0.000003910 -0.000001903 18 6 0.000000464 -0.000002204 -0.000001384 19 6 0.000001096 0.000000842 0.000000138 20 6 0.000000535 -0.000001415 -0.000000867 21 6 -0.000000146 -0.000002262 -0.000001027 22 6 0.000000068 -0.000001495 -0.000000795 23 6 0.000000906 0.000000110 -0.000000280 24 6 0.000001592 0.000000923 0.000000057 25 6 0.000001525 0.000000114 -0.000000379 26 6 -0.000000014 0.000000719 0.000000385 27 6 0.000001315 0.000002101 0.000000666 28 6 0.000001155 0.000002935 0.000000727 29 6 0.000000468 0.000001895 0.000000860 30 6 -0.000000049 0.000000177 0.000000275 31 6 -0.000000610 -0.000000009 -0.000000377 32 1 -0.000003988 0.000004155 0.000003340 33 1 -0.000003419 0.000001305 0.000001822 34 1 0.000000636 0.000000843 0.000000239 35 1 0.000000307 -0.000002402 -0.000001344 36 1 -0.000000282 -0.000004866 -0.000002306 37 1 -0.000000905 -0.000003440 -0.000001415 38 1 -0.000000574 -0.000002091 -0.000000843 39 1 0.000002309 0.000002145 0.000000329 40 1 0.000002030 0.000000759 -0.000000295 41 1 0.000001552 0.000002962 0.000001087 42 1 0.000000746 0.000002325 0.000001011 43 1 -0.000000638 -0.000000567 0.000000021 44 1 -0.000002662 -0.000001234 0.000000127 45 1 -0.000002183 -0.000000888 0.000000344 46 1 0.000003456 -0.000000207 -0.000001162 47 1 0.000003483 -0.000002243 -0.000002196 48 1 0.000003110 -0.000000740 -0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004866 RMS 0.000001840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000062 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= -6.46D-11 DEPred=-4.30D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.86336619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20443 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 -0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 -0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 -0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 -0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 -0.00000 0.00000 -0.00000 -0.00000 3.12152 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18402 0.00000 0.00000 -0.00001 -0.00001 1.18401 D6 -0.93946 -0.00000 0.00000 -0.00001 -0.00001 -0.93948 D7 -3.03589 0.00000 0.00000 -0.00001 -0.00001 -3.03590 D8 0.00764 0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 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D103 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000026 0.000004 NO Predicted change in Energy=-1.584748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963190 7.935100 6.652480 2 9 0 -2.032106 10.792608 2.892862 3 9 0 2.331511 9.568305 -0.072476 4 8 0 1.107676 8.410852 4.417632 5 7 0 1.139626 11.153831 5.063908 6 7 0 2.169648 10.877852 5.888326 7 7 0 2.736000 12.511840 4.433115 8 7 0 -0.479094 7.355693 6.488459 9 7 0 3.707069 4.240262 12.055770 10 6 0 3.099877 11.716673 5.474128 11 6 0 1.497559 12.123468 4.200630 12 6 0 -0.086594 10.387360 5.130839 13 6 0 -0.046795 9.169946 4.171859 14 6 0 -1.327769 8.298846 4.358221 15 6 0 -1.293986 7.069445 3.440497 16 6 0 -1.458104 7.853034 5.791274 17 6 0 -2.195154 7.250734 8.028152 18 6 0 -0.874530 7.014081 7.766929 19 6 0 2.936002 4.712719 11.333182 20 6 0 0.108768 6.431313 8.698231 21 6 0 -0.140802 6.387418 10.075633 22 6 0 0.780797 5.822379 10.942787 23 6 0 1.975724 5.298495 10.436294 24 6 0 2.241172 5.346178 9.063912 25 6 0 1.310415 5.910279 8.204090 26 6 0 0.049444 9.668488 2.734896 27 6 0 1.164443 9.370389 1.952903 28 6 0 1.249230 9.868030 0.661421 29 6 0 0.262426 10.663508 0.101328 30 6 0 -0.854610 10.967693 0.872881 31 6 0 -0.938844 10.468390 2.161529 32 1 0 4.072669 11.761292 5.942162 33 1 0 0.829871 12.506574 3.440855 34 1 0 1.008737 8.009090 5.298355 35 1 0 -2.196733 8.914583 4.111034 36 1 0 -2.751958 7.043056 8.929592 37 1 0 -1.053463 6.814219 10.477911 38 1 0 0.587582 5.791371 12.009058 39 1 0 3.170297 4.940265 8.680061 40 1 0 1.505459 5.945638 7.138549 41 1 0 1.961414 8.760554 2.358327 42 1 0 0.373059 11.032177 -0.911260 43 1 0 -1.659531 11.585449 0.492366 44 1 0 -0.930246 11.037331 4.891389 45 1 0 -0.179678 10.045015 6.163235 46 1 0 -0.401071 6.477158 3.649849 47 1 0 -2.177351 6.448414 3.604650 48 1 0 -1.274231 7.375614 2.392138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813210 0.000000 3 F 8.713567 5.416022 0.000000 4 O 4.668280 4.225626 4.795679 0.000000 5 N 5.451320 3.860545 5.506081 2.818266 0.000000 6 N 5.965714 5.160891 6.105102 3.062158 1.347877 7 N 7.638906 5.297449 5.397069 4.412457 2.188721 8 N 2.556042 5.210810 7.472685 2.814165 4.367545 9 N 9.345573 12.642399 13.318204 9.082501 10.162447 10 C 7.242209 5.818426 5.997557 4.001687 2.080302 11 C 6.591834 3.992490 5.048145 3.739333 1.346685 12 C 4.074773 2.992955 5.795909 2.416926 1.447609 13 C 4.022895 2.865367 4.881538 1.403364 2.477730 14 C 2.840869 2.976947 5.884975 2.438743 3.838877 15 C 3.721886 3.834927 5.632896 2.919272 5.023957 16 C 1.736000 4.167897 7.189360 2.963323 4.262924 17 C 1.717763 6.240405 9.564622 5.028958 5.928040 18 C 2.540231 6.274852 8.846413 4.134961 5.338602 19 C 8.191042 11.527625 12.410929 8.052564 9.166170 20 C 3.985398 7.570108 9.576357 4.820780 6.047573 21 C 4.698848 8.635678 10.918539 6.137260 7.033888 22 C 6.073529 9.869999 11.737661 7.027424 7.944454 23 C 6.757352 10.156345 11.348661 6.831147 7.990403 24 C 6.293084 9.273961 10.065193 5.680225 7.137385 25 C 4.977057 7.951020 9.106335 4.542162 6.114306 26 C 5.237181 2.370959 3.619282 2.352255 2.969686 27 C 6.417432 3.622727 2.345928 2.645528 3.586033 28 C 7.574529 4.074474 1.341556 4.031442 4.587722 29 C 7.795281 3.615827 2.347507 4.941597 5.063309 30 C 6.859045 2.344670 3.606016 4.790956 4.645034 31 C 5.539331 1.354691 4.061545 3.675828 3.635062 32 H 8.040373 6.892377 6.634508 4.726608 3.121391 33 H 6.752794 3.380664 4.819943 4.219740 2.135454 34 H 4.197062 4.772954 5.746888 0.973076 3.156184 35 H 2.829451 2.244554 6.199524 3.356615 4.129587 36 H 2.454710 7.142789 10.642170 6.093064 6.854663 37 H 4.420108 8.620805 11.417255 6.629234 7.276901 38 H 6.774694 10.722880 12.777714 8.047479 8.791804 39 H 7.120378 9.736867 9.936258 5.870918 7.470514 40 H 4.915592 7.350737 8.112026 3.693089 5.618117 41 H 6.585807 4.512557 2.588095 2.256523 3.704495 42 H 8.827945 4.507056 2.584959 5.983987 6.025368 43 H 7.278158 2.555345 4.507364 5.757014 5.377785 44 H 4.105867 2.295234 6.118583 3.357971 2.080314 45 H 3.526902 3.832196 6.739244 2.715676 2.044151 46 H 4.207831 4.675083 5.556788 2.570016 5.122946 47 H 3.480955 4.404516 6.601879 3.911970 5.939084 48 H 4.616939 3.535667 4.887084 3.293604 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447651 6.414602 0.000000 9 N 9.190138 11.290122 7.630519 0.000000 10 C 1.319282 1.359562 5.732019 9.979149 0.000000 11 C 2.202630 1.318566 5.645617 11.345929 2.086793 12 C 2.430019 3.601009 3.344876 10.006666 3.469657 13 C 3.282654 4.356657 2.974059 10.027429 4.252443 14 C 4.606997 5.853985 2.479456 10.053555 5.703581 15 C 5.700228 6.844395 3.167974 10.355567 6.711067 16 C 4.724354 6.414014 1.300721 8.886791 5.983601 17 C 6.065174 8.057282 2.307928 7.753766 7.382750 18 C 5.265444 7.373981 1.381142 6.861435 6.570176 19 C 8.260909 10.415239 6.489956 1.157538 9.132947 20 C 5.649292 7.878221 2.466405 5.387165 6.875798 21 C 6.560162 8.810366 3.730927 4.830873 7.750923 22 C 7.282465 9.536642 4.876414 3.507834 8.368217 23 C 7.200753 9.415334 5.083660 2.596174 8.190226 24 C 6.378784 8.546101 4.250994 3.510431 7.362549 25 C 5.547777 7.735189 2.869661 4.834082 6.661011 26 C 3.987724 4.264525 4.440451 11.389581 4.582968 27 C 4.332485 4.299994 5.227952 11.612539 4.652953 28 C 5.402540 4.840030 6.576725 12.943877 5.477639 29 C 6.096948 5.319706 7.230970 14.001155 6.166625 30 C 5.857379 5.286978 6.687472 13.824770 6.113135 31 C 4.870256 4.779149 5.350008 12.580545 5.370549 32 H 2.098774 2.151100 6.358167 9.699266 1.080449 33 H 3.230766 2.148938 6.126406 12.281162 3.148186 34 H 3.150489 4.899677 2.014178 8.194371 4.260274 35 H 5.106708 6.113578 3.321531 10.946369 6.145227 36 H 6.940978 8.957879 3.350043 7.703744 8.247842 37 H 6.925738 9.130305 4.066795 5.637159 8.143840 38 H 8.114097 10.352551 5.836258 3.484153 9.172029 39 H 6.637019 8.692175 4.894432 3.489060 7.496843 40 H 5.131368 7.207539 2.519786 5.651058 6.214282 41 H 4.121554 4.356245 4.998770 10.840699 4.443304 42 H 7.034623 6.027872 8.306536 15.012981 6.976909 43 H 6.654298 5.975649 7.432187 14.712732 6.891091 44 H 3.260162 3.978133 4.038394 10.910234 4.128315 45 H 2.507693 4.192817 2.725412 9.139143 3.744969 46 H 5.566461 6.846320 2.972477 9.619773 6.560271 47 H 6.612979 7.848089 3.467504 10.532035 7.687564 48 H 6.029038 6.828495 4.172827 11.315016 6.890303 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333039 1.550266 0.000000 14 C 4.757631 2.549382 1.560269 0.000000 15 C 5.823545 3.914539 2.549996 1.534531 0.000000 16 C 5.431638 2.956353 2.519634 1.506445 2.483365 17 C 7.213153 4.762234 4.813503 3.913986 4.678840 18 C 6.667168 4.353025 4.272871 3.670877 4.347070 19 C 10.385644 8.933459 8.946982 8.926932 9.259667 20 C 7.386324 5.330550 5.292669 4.938320 5.478932 21 C 8.372703 6.360304 6.527315 6.144205 6.769049 22 C 9.256033 7.441113 7.598458 7.344075 7.883163 23 C 9.257019 7.635284 7.636875 7.540434 7.922654 24 C 8.374732 6.804489 6.617263 6.602962 6.862200 25 C 7.393675 5.607206 5.359695 5.239845 5.551431 26 C 3.205049 2.505160 1.524031 2.531367 3.009602 27 C 3.569690 3.563509 2.535950 3.625587 3.681190 28 C 4.204125 4.693594 3.806597 4.771750 4.692898 29 C 4.523418 5.049163 4.346903 5.122644 5.146820 30 C 4.235851 4.365414 3.842879 4.415226 4.688502 31 C 3.582356 3.090259 2.554044 3.111856 3.648934 32 H 3.129744 4.454818 5.178709 6.607733 7.554651 33 H 1.081590 2.861297 3.526471 4.816840 5.837221 34 H 4.286264 2.623734 1.931509 2.535167 3.104369 35 H 4.894156 2.767989 2.165905 1.093312 2.160811 36 H 8.138308 5.720058 5.871763 4.950026 5.679485 37 H 8.608141 6.503334 6.806550 6.303171 7.046147 38 H 10.094307 8.299851 8.557972 8.275947 8.865326 39 H 8.629122 7.271531 6.968770 7.084558 7.205294 40 H 6.840834 5.127809 4.648322 4.614650 4.772361 41 H 3.862439 3.811516 2.736677 3.877045 3.824732 42 H 5.346667 6.093770 5.429759 6.175058 6.117195 43 H 4.899786 5.042318 4.687669 5.084945 5.405497 44 H 2.747922 1.091580 2.187542 2.818084 4.240463 45 H 3.314349 1.091654 2.179216 2.761394 4.184376 46 H 5.982389 4.193079 2.765703 2.163124 1.091755 47 H 6.787223 4.713366 3.502532 2.171119 1.092226 48 H 5.787536 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026195 2.502235 3.721930 1.400517 22 C 5.972798 4.403587 3.774432 2.455333 2.420837 23 C 6.316095 5.196788 4.265289 1.438636 2.790997 24 C 5.538874 4.937724 3.764527 2.456348 2.420410 25 C 4.154597 3.757231 2.486660 3.723962 1.399860 26 C 3.861349 6.237172 5.763763 10.335491 6.785586 27 C 4.890114 7.258683 6.596400 10.621767 7.433173 28 C 6.140461 8.542994 7.946296 11.971170 8.814873 29 C 6.575292 8.973364 8.565770 12.989011 9.583414 30 C 5.852854 8.173784 7.947286 12.763672 9.096315 31 C 4.503862 6.808002 6.584596 11.500495 7.753964 32 H 6.773972 7.998880 7.095109 8.946367 7.191460 33 H 5.693394 7.603810 7.196345 11.290207 8.066523 34 H 2.520441 4.276892 3.260459 7.141396 3.854669 35 H 2.120298 4.255844 4.327320 9.806123 5.703011 36 H 3.489866 1.079702 2.208475 6.600045 2.934537 37 H 4.817410 2.737759 2.724222 4.589512 2.159782 38 H 6.862661 5.071585 4.650640 2.671212 3.405930 39 H 6.184773 5.878037 4.636286 2.673148 3.405366 40 H 3.773064 4.023580 2.683426 4.600161 2.149240 41 H 4.929688 7.190516 6.351828 9.893574 7.003716 42 H 7.640947 10.040324 9.644301 14.015369 10.657397 43 H 6.484591 8.710035 8.627450 13.633657 9.850290 44 H 3.350847 5.077164 4.945541 9.820656 6.065228 45 H 2.564665 3.917660 3.498745 8.054141 4.423601 46 H 2.756094 4.794444 4.178851 8.560544 5.074269 47 H 2.696590 4.495709 4.397941 9.428107 5.583117 48 H 3.437421 5.712123 5.401745 10.235201 6.524661 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042887 9.093784 9.061949 7.971353 6.754722 27 C 8.751030 9.672309 9.444915 8.241363 7.146398 28 C 10.132830 11.058626 10.814647 9.593380 8.518180 29 C 10.859756 11.884547 11.769888 10.607419 9.452312 30 C 10.304324 11.425928 11.472117 10.405685 9.165773 31 C 8.940037 10.082315 10.183038 9.164740 7.896081 32 H 7.982321 8.432873 8.146296 7.365690 6.854248 33 H 9.077806 10.047878 10.109676 9.213133 8.150487 34 H 5.174325 6.057497 5.889041 4.773825 3.597125 35 H 6.796312 8.068473 8.396094 7.547152 6.170821 36 H 2.925988 4.245393 5.259717 5.275299 4.279301 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343135 9.149846 8.788607 7.530013 6.536116 42 H 11.939417 12.954793 12.814470 11.632905 10.497718 43 H 11.007501 12.181111 12.313512 11.296698 10.024910 44 H 7.008659 8.169627 8.492636 7.736734 6.502400 45 H 5.355967 6.449595 6.740492 6.029387 4.845772 46 H 6.431679 7.417041 7.286580 6.129653 4.898127 47 H 6.784163 7.936675 8.077233 7.109276 5.797322 48 H 7.829259 8.930245 8.921047 7.809561 6.527357 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392811 1.384562 32 H 5.554523 5.485287 6.280324 7.059633 7.113753 33 H 3.026909 3.487348 3.855260 3.856336 3.435131 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739970 4.020297 4.968254 5.018360 4.062289 36 H 7.288005 8.332399 9.610028 10.006620 9.160421 37 H 8.325715 9.172179 10.535257 11.145495 10.466494 38 H 10.066365 10.689639 12.075835 12.870022 12.364816 39 H 8.212235 8.300849 9.605829 10.714750 10.652785 40 H 5.947416 6.223836 7.576543 8.563055 8.369562 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143884 1.083278 2.166676 43 H 3.409439 3.874853 3.382159 2.167211 1.083657 44 H 2.735688 3.975062 4.900002 4.950444 4.019824 45 H 3.456556 4.470870 5.687096 6.109395 5.412460 46 H 3.350327 3.701519 4.811674 5.527906 5.299260 47 H 4.010482 4.736433 5.665495 5.999400 5.443905 48 H 2.669620 3.181067 3.946565 4.291779 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409371 0.000000 33 H 2.986507 4.162658 0.000000 34 H 4.436317 4.886838 4.869258 0.000000 35 H 2.792342 7.124758 4.744668 3.536196 0.000000 36 H 7.799166 8.818278 8.532630 5.316195 5.198980 37 H 9.084510 8.445341 9.244999 5.701594 6.801156 38 H 11.008102 9.197445 10.888836 7.080196 8.937877 39 H 9.483484 7.405185 9.496099 5.052322 8.091738 40 H 7.155462 6.468674 7.561431 2.809071 5.629094 41 H 3.371488 5.128908 4.060163 3.180575 4.515074 42 H 3.388359 7.822284 4.617731 6.935594 6.025900 43 H 2.133849 7.911340 3.967263 6.558013 4.529555 44 H 2.788532 5.163080 2.713067 3.618774 2.592104 45 H 4.095026 4.590962 3.806549 2.511043 3.091588 46 H 4.293510 7.293224 6.157334 2.655550 3.062373 47 H 4.447102 8.529559 6.765465 3.931348 2.517696 48 H 3.119444 7.773428 5.643917 3.749578 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309663 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289444 4.958237 4.298490 0.000000 40 H 4.747395 4.295794 4.958643 2.481677 0.000000 41 H 8.267237 8.877237 10.190194 7.484673 5.566163 42 H 11.068929 12.228628 13.944414 11.701682 9.589298 43 H 9.644352 11.083459 13.086445 11.598451 9.273423 44 H 5.964894 7.004219 8.971349 8.266964 6.075173 45 H 4.825051 5.460583 7.270200 6.604181 4.538261 46 H 5.807117 6.867434 8.445360 6.357653 4.011035 47 H 5.388765 6.974141 8.871901 7.525400 5.128773 48 H 6.710632 8.108244 9.922768 8.076060 5.683303 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467865 5.947216 4.492627 0.000000 45 H 4.550982 7.164391 6.059840 1.779223 0.000000 46 H 3.530335 6.492395 6.135801 4.755694 4.369866 47 H 4.901907 6.921627 6.028564 4.926372 4.844852 48 H 3.519744 5.195811 4.634684 4.446657 4.748149 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722909 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926659900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000034 -0.000012 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3115 1522. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000143 -0.000004276 -0.000002087 2 9 -0.000001138 -0.000001835 -0.000000484 3 9 0.000001969 0.000004363 0.000001474 4 8 0.000000674 0.000001206 0.000000572 5 7 -0.000003056 0.000001000 0.000001627 6 7 -0.000002802 0.000002152 0.000001725 7 7 -0.000003620 0.000002834 0.000002624 8 7 0.000000605 -0.000001441 -0.000001043 9 7 0.000001131 0.000001503 0.000000293 10 6 -0.000003921 0.000003404 0.000003112 11 6 -0.000003580 0.000001835 0.000002067 12 6 -0.000001971 -0.000000536 0.000000374 13 6 -0.000000031 0.000000312 -0.000000233 14 6 0.000000997 -0.000001604 -0.000001013 15 6 0.000002949 -0.000001151 -0.000001474 16 6 0.000000580 -0.000002180 -0.000001269 17 6 0.000000059 -0.000003809 -0.000001817 18 6 0.000000438 -0.000002295 -0.000001143 19 6 0.000001241 0.000000865 0.000000305 20 6 0.000000664 -0.000001461 -0.000000893 21 6 -0.000000095 -0.000002252 -0.000001206 22 6 -0.000000056 -0.000001438 -0.000000774 23 6 0.000000833 0.000000104 -0.000000282 24 6 0.000001576 0.000000936 -0.000000110 25 6 0.000001300 0.000000229 -0.000000319 26 6 0.000000403 0.000000557 0.000000076 27 6 0.000000845 0.000002326 0.000000854 28 6 0.000001145 0.000002680 0.000001306 29 6 0.000000802 0.000001848 0.000000573 30 6 -0.000000332 0.000000327 0.000000184 31 6 -0.000000281 -0.000000528 0.000000354 32 1 -0.000004078 0.000004212 0.000003300 33 1 -0.000003543 0.000001358 0.000001600 34 1 0.000000712 0.000000875 0.000000181 35 1 0.000000307 -0.000002432 -0.000001326 36 1 -0.000000272 -0.000004828 -0.000002314 37 1 -0.000000896 -0.000003436 -0.000001400 38 1 -0.000000558 -0.000002094 -0.000000848 39 1 0.000002328 0.000002103 0.000000330 40 1 0.000002039 0.000000740 -0.000000256 41 1 0.000001415 0.000003134 0.000000945 42 1 0.000000719 0.000002389 0.000000864 43 1 -0.000000808 -0.000000458 -0.000000098 44 1 -0.000002595 -0.000001224 0.000000137 45 1 -0.000002110 -0.000000805 0.000000196 46 1 0.000003334 -0.000000156 -0.000001198 47 1 0.000003426 -0.000002287 -0.000002190 48 1 0.000003109 -0.000000766 -0.000001298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004828 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000102 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= -4.55D-12 DEPred=-1.58D-11 R= 2.87D-01 Trust test= 2.87D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.85289163D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31363 0.68637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 -0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.808060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963180 7.935132 6.652492 2 9 0 -2.032112 10.792596 2.892851 3 9 0 2.331517 9.568304 -0.072473 4 8 0 1.107679 8.410867 4.417640 5 7 0 1.139615 11.153844 5.063909 6 7 0 2.169625 10.877879 5.888346 7 7 0 2.735999 12.511841 4.433115 8 7 0 -0.479092 7.355691 6.488459 9 7 0 3.707064 4.240225 12.055755 10 6 0 3.099860 11.716693 5.474149 11 6 0 1.497562 12.123466 4.200619 12 6 0 -0.086604 10.387372 5.130833 13 6 0 -0.046795 9.169952 4.171859 14 6 0 -1.327765 8.298846 4.358223 15 6 0 -1.293974 7.069441 3.440504 16 6 0 -1.458100 7.853041 5.791278 17 6 0 -2.195144 7.250763 8.028163 18 6 0 -0.874525 7.014090 7.766933 19 6 0 2.935999 4.712691 11.333170 20 6 0 0.108771 6.431314 8.698232 21 6 0 -0.140794 6.387419 10.075634 22 6 0 0.780803 5.822371 10.942784 23 6 0 1.975723 5.298477 10.436287 24 6 0 2.241166 5.346158 9.063903 25 6 0 1.310411 5.910269 8.204086 26 6 0 0.049444 9.668487 2.734894 27 6 0 1.164446 9.370391 1.952905 28 6 0 1.249233 9.868026 0.661421 29 6 0 0.262426 10.663496 0.101322 30 6 0 -0.854614 10.967679 0.872871 31 6 0 -0.938847 10.468382 2.161521 32 1 0 4.072645 11.761320 5.942197 33 1 0 0.829885 12.506559 3.440827 34 1 0 1.008736 8.009102 5.298362 35 1 0 -2.196732 8.914578 4.111031 36 1 0 -2.751946 7.043097 8.929608 37 1 0 -1.053450 6.814228 10.477916 38 1 0 0.587591 5.791365 12.009056 39 1 0 3.170286 4.940237 8.680049 40 1 0 1.505451 5.945626 7.138544 41 1 0 1.961420 8.760563 2.358333 42 1 0 0.373058 11.032161 -0.911268 43 1 0 -1.659537 11.585428 0.492352 44 1 0 -0.930256 11.037340 4.891374 45 1 0 -0.179694 10.045031 6.163230 46 1 0 -0.401057 6.477160 3.649861 47 1 0 -2.177336 6.448407 3.604658 48 1 0 -1.274218 7.375606 2.392144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813200 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668274 4.225625 4.795681 0.000000 5 N 5.451296 3.860550 5.506085 2.818262 0.000000 6 N 5.965682 5.160897 6.105125 3.062165 1.347877 7 N 7.638884 5.297462 5.397067 4.412443 2.188721 8 N 2.556041 5.210814 7.472684 2.814166 4.367553 9 N 9.345573 12.642410 13.318201 9.082503 10.162472 10 C 7.242179 5.818436 5.997578 4.001685 2.080302 11 C 6.591816 3.992502 5.048133 3.739317 1.346685 12 C 4.074754 2.992954 5.795910 2.416925 1.447609 13 C 4.022887 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976946 5.884975 2.438743 3.838876 15 C 3.721899 3.834925 5.632896 2.919273 5.023957 16 C 1.735999 4.167895 7.189360 2.963321 4.262920 17 C 1.717763 6.240400 9.564620 5.028952 5.928024 18 C 2.540231 6.274854 8.846412 4.134959 5.338601 19 C 8.191042 11.527635 12.410926 8.052566 9.166193 20 C 3.985398 7.570113 9.576355 4.820779 6.047581 21 C 4.698848 8.635684 10.918536 6.137257 7.033893 22 C 6.073530 9.870007 11.737658 7.027422 7.944465 23 C 6.757352 10.156353 11.348658 6.831148 7.990422 24 C 6.293083 9.273968 10.065190 5.680229 7.137408 25 C 4.977057 7.951025 9.106333 4.542165 6.114324 26 C 5.237175 2.370959 3.619282 2.352255 2.969691 27 C 6.417428 3.622727 2.345928 2.645530 3.586037 28 C 7.574526 4.074474 1.341556 4.031443 4.587727 29 C 7.795276 3.615827 2.347506 4.941598 5.063316 30 C 6.859039 2.344670 3.606016 4.790957 4.645041 31 C 5.539323 1.354691 4.061545 3.675828 3.635068 32 H 8.040340 6.892387 6.634538 4.726609 3.121391 33 H 6.752784 3.380677 4.819908 4.219719 2.135454 34 H 4.197053 4.772953 5.746889 0.973076 3.156184 35 H 2.829449 2.244552 6.199524 3.356615 4.129588 36 H 2.454710 7.142782 10.642167 6.093058 6.854642 37 H 4.420108 8.620812 11.417252 6.629229 7.276900 38 H 6.774694 10.722889 12.777710 8.047476 8.791813 39 H 7.120378 9.736874 9.936256 5.870924 7.470542 40 H 4.915591 7.350740 8.112025 3.693096 5.618138 41 H 6.585804 4.512557 2.588095 2.256525 3.704496 42 H 8.827941 4.507056 2.584959 5.983988 6.025375 43 H 7.278151 2.555346 4.507364 5.757015 5.377793 44 H 4.105851 2.295231 6.118579 3.357970 2.080314 45 H 3.526875 3.832191 6.739246 2.715678 2.044150 46 H 4.207843 4.675082 5.556789 2.570018 5.122946 47 H 3.480976 4.404514 6.601879 3.911971 5.939084 48 H 4.616950 3.535665 4.887083 3.293605 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447656 6.414603 0.000000 9 N 9.190164 11.290139 7.630519 0.000000 10 C 1.319282 1.359562 5.732021 9.979169 0.000000 11 C 2.202630 1.318566 5.645622 11.345949 2.086793 12 C 2.430019 3.601009 3.344889 10.006692 3.469656 13 C 3.282660 4.356652 2.974064 10.027437 4.252445 14 C 4.606997 5.853983 2.479455 10.053553 5.703581 15 C 5.700232 6.844390 3.167965 10.355549 6.711068 16 C 4.724347 6.414007 1.300721 8.886790 5.983592 17 C 6.065146 8.057263 2.307928 7.753767 7.382722 18 C 5.265435 7.373974 1.381142 6.861435 6.570165 19 C 8.260931 10.415253 6.489955 1.157538 9.132963 20 C 5.649294 7.878221 2.466404 5.387165 6.875795 21 C 6.560156 8.810364 3.730928 4.830873 7.750914 22 C 7.282467 9.536644 4.876414 3.507834 8.368215 23 C 7.200770 9.415345 5.083659 2.596174 8.190238 24 C 6.378811 8.546115 4.250993 3.510431 7.362568 25 C 5.547797 7.735197 2.869659 4.834082 6.661024 26 C 3.987738 4.264527 4.440454 11.389586 4.582980 27 C 4.332505 4.299991 5.227953 11.612540 4.652969 28 C 5.402562 4.840032 6.576725 12.943877 5.477659 29 C 6.096967 5.319715 7.230971 14.001158 6.166646 30 C 5.857395 5.286991 6.687474 13.824776 6.113154 31 C 4.870268 4.779159 5.350010 12.580552 5.370563 32 H 2.098774 2.151100 6.358166 9.699285 1.080449 33 H 3.230766 2.148938 6.126412 12.281182 3.148186 34 H 3.150496 4.899668 2.014178 8.194374 4.260274 35 H 5.106708 6.113581 3.321533 10.946370 6.145228 36 H 6.940943 8.957854 3.350043 7.703746 8.247808 37 H 6.925722 9.130298 4.066796 5.637159 8.143822 38 H 8.114096 10.352552 5.836259 3.484154 9.172023 39 H 6.637057 8.692194 4.894430 3.489060 7.496873 40 H 5.131398 7.207550 2.519783 5.651058 6.214303 41 H 4.121574 4.356235 4.998770 10.840697 4.443316 42 H 7.034643 6.027883 8.306537 15.012984 6.976932 43 H 6.654312 5.975667 7.432189 14.712740 6.891110 44 H 3.260159 3.978138 4.038412 10.910264 4.128315 45 H 2.507687 4.192817 2.725429 9.139175 3.744965 46 H 5.566466 6.846312 2.972465 9.619750 6.560271 47 H 6.612982 7.848085 3.467493 10.532012 7.687564 48 H 6.029046 6.828492 4.172819 11.314998 6.890308 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333033 1.550266 0.000000 14 C 4.757628 2.549382 1.560270 0.000000 15 C 5.823539 3.914539 2.549997 1.534531 0.000000 16 C 5.431635 2.956352 2.519633 1.506445 2.483365 17 C 7.213141 4.762224 4.813499 3.913986 4.678846 18 C 6.667167 4.353030 4.272872 3.670876 4.347066 19 C 10.385662 8.933483 8.946989 8.926931 9.259650 20 C 7.386329 5.330563 5.292673 4.938319 5.478923 21 C 8.372708 6.360316 6.527318 6.144205 6.769042 22 C 9.256043 7.441129 7.598463 7.344075 7.883152 23 C 9.257033 7.635305 7.636881 7.540432 7.922639 24 C 8.374747 6.804513 6.617270 6.602959 6.862182 25 C 7.393686 5.607227 5.359701 5.239842 5.551415 26 C 3.205045 2.505160 1.524030 2.531367 3.009601 27 C 3.569678 3.563509 2.535950 3.625587 3.681189 28 C 4.204117 4.693594 3.806597 4.771749 4.692898 29 C 4.523417 5.049163 4.346903 5.122644 5.146820 30 C 4.235856 4.365413 3.842879 4.415226 4.688500 31 C 3.582361 3.090258 2.554043 3.111855 3.648933 32 H 3.129744 4.454817 5.178713 6.607733 7.554654 33 H 1.081590 2.861298 3.526460 4.816837 5.837211 34 H 4.286255 2.623739 1.931510 2.535164 3.104364 35 H 4.894159 2.767988 2.165905 1.093312 2.160811 36 H 8.138292 5.720045 5.871757 4.950026 5.679492 37 H 8.608143 6.503341 6.806551 6.303173 7.046144 38 H 10.094317 8.299866 8.557976 8.275947 8.865317 39 H 8.629141 7.271558 6.968779 7.084554 7.205273 40 H 6.840846 5.127831 4.648330 4.614645 4.772341 41 H 3.862421 3.811517 2.736678 3.877045 3.824732 42 H 5.346666 6.093769 5.429759 6.175058 6.117195 43 H 4.899796 5.042317 4.687669 5.084944 5.405496 44 H 2.747928 1.091580 2.187542 2.818087 4.240464 45 H 3.314351 1.091654 2.179216 2.761391 4.184375 46 H 5.982379 4.193079 2.765703 2.163124 1.091755 47 H 6.787219 4.713366 3.502532 2.171119 1.092226 48 H 5.787531 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026195 2.502235 3.721930 1.400517 22 C 5.972799 4.403587 3.774432 2.455333 2.420837 23 C 6.316095 5.196789 4.265289 1.438636 2.790997 24 C 5.538873 4.937724 3.764527 2.456348 2.420410 25 C 4.154596 3.757232 2.486659 3.723963 1.399860 26 C 3.861349 6.237168 5.763763 10.335496 6.785588 27 C 4.890113 7.258680 6.596399 10.621768 7.433173 28 C 6.140460 8.542991 7.946295 11.971170 8.814873 29 C 6.575292 8.973361 8.565770 12.989014 9.583414 30 C 5.852853 8.173781 7.947286 12.763678 9.096317 31 C 4.503861 6.807998 6.584596 11.500502 7.753967 32 H 6.773962 7.998847 7.095093 8.946381 7.191453 33 H 5.693393 7.603805 7.196348 11.290225 8.066531 34 H 2.520437 4.276885 3.260455 7.141399 3.854668 35 H 2.120298 4.255844 4.327321 9.806124 5.703013 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737757 2.724222 4.589512 2.159782 38 H 6.862662 5.071584 4.650640 2.671212 3.405930 39 H 6.184771 5.878038 4.636286 2.673148 3.405366 40 H 3.773062 4.023581 2.683426 4.600161 2.149240 41 H 4.929687 7.190514 6.351827 9.893572 7.003715 42 H 7.640946 10.040322 9.644300 14.015371 10.657398 43 H 6.484590 8.710032 8.627451 13.633665 9.850293 44 H 3.350851 5.077160 4.945552 9.820685 6.065247 45 H 2.564662 3.917646 3.498751 8.054171 4.423618 46 H 2.756094 4.794449 4.178845 8.560522 5.074256 47 H 2.696591 4.495719 4.397937 9.428086 5.583105 48 H 3.437421 5.712128 5.401741 10.235184 6.524652 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042889 9.093787 9.061953 7.971357 6.754725 27 C 8.751029 9.672309 9.444915 8.241364 7.146399 28 C 10.132829 11.058625 10.814647 9.593380 8.518180 29 C 10.859757 11.884549 11.769890 10.607420 9.452313 30 C 10.304328 11.425932 11.472122 10.405689 9.165776 31 C 8.940041 10.082321 10.183044 9.164744 7.896084 32 H 7.982305 8.432865 8.146304 7.365709 6.854260 33 H 9.077817 10.047892 10.109691 9.213145 8.150496 34 H 5.174322 6.057495 5.889042 4.773830 3.597129 35 H 6.796316 8.068476 8.396096 7.547152 6.170820 36 H 2.925988 4.245393 5.259718 5.275301 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343132 9.149843 8.788605 7.530013 6.536116 42 H 11.939418 12.954795 12.814471 11.632906 10.497718 43 H 11.007506 12.181118 12.313518 11.296702 10.024913 44 H 7.008678 8.169650 8.492663 7.736761 6.502423 45 H 5.355982 6.449616 6.740520 6.029418 4.845799 46 H 6.431668 7.417025 7.286559 6.129630 4.898107 47 H 6.784155 7.936662 8.077214 7.109252 5.797302 48 H 7.829252 8.930235 8.921032 7.809543 6.527342 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392811 1.384562 32 H 5.554537 5.485308 6.280351 7.059660 7.113776 33 H 3.026893 3.487319 3.855231 3.856317 3.435126 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739970 4.020297 4.968254 5.018360 4.062288 36 H 7.288000 8.332395 9.610025 10.006616 9.160416 37 H 8.325717 9.172178 10.535256 11.145497 10.466498 38 H 10.066368 10.689638 12.075834 12.870024 12.364821 39 H 8.212239 8.300851 9.605829 10.714752 10.652789 40 H 5.947419 6.223838 7.576543 8.563055 8.369563 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143884 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167211 1.083657 44 H 2.735686 3.975059 4.899997 4.950439 4.019819 45 H 3.456556 4.470871 5.687097 6.109394 5.412458 46 H 3.350326 3.701520 4.811674 5.527907 5.299259 47 H 4.010481 4.736433 5.665494 5.999399 5.443903 48 H 2.669618 3.181066 3.946564 4.291778 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409388 0.000000 33 H 2.986504 4.162658 0.000000 34 H 4.436317 4.886839 4.869245 0.000000 35 H 2.792341 7.124759 4.744672 3.536194 0.000000 36 H 7.799160 8.818237 8.532623 5.316187 5.198980 37 H 9.084514 8.445314 9.245010 5.701589 6.801161 38 H 11.008108 9.197431 10.888852 7.080193 8.937881 39 H 9.483489 7.405219 9.496113 5.052330 8.091736 40 H 7.155464 6.468696 7.561438 2.809079 5.629091 41 H 3.371488 5.128927 4.060130 3.180577 4.515074 42 H 3.388359 7.822314 4.617712 6.935595 6.025900 43 H 2.133850 7.911363 3.967268 6.558013 4.529554 44 H 2.788528 5.163080 2.713077 3.618779 2.592107 45 H 4.095023 4.590958 3.806554 2.511050 3.091583 46 H 4.293510 7.293227 6.157318 2.655545 3.062373 47 H 4.447100 8.529560 6.765459 3.931343 2.517695 48 H 3.119442 7.773435 5.643905 3.749573 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309659 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747397 4.295794 4.958643 2.481677 0.000000 41 H 8.267234 8.877234 10.190191 7.484673 5.566165 42 H 11.068926 12.228630 13.944416 11.701683 9.589298 43 H 9.644347 11.083465 13.086452 11.598455 9.273424 44 H 5.964886 7.004235 8.971372 8.266993 6.075195 45 H 4.825032 5.460591 7.270219 6.604216 4.538290 46 H 5.807124 6.867428 8.445346 6.357626 4.011011 47 H 5.388778 6.974139 8.871890 7.525372 5.128748 48 H 6.710639 8.108242 9.922759 8.076038 5.683284 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467863 5.947210 4.492622 0.000000 45 H 4.550985 7.164390 6.059837 1.779224 0.000000 46 H 3.530336 6.492395 6.135800 4.755697 4.369866 47 H 4.901907 6.921626 6.028562 4.926374 4.844850 48 H 3.519744 5.195810 4.634683 4.446657 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926421124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000025 0.000008 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2353 2235. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000040 -0.000004266 -0.000002106 2 9 -0.000001147 -0.000001827 -0.000000548 3 9 0.000001951 0.000004343 0.000001517 4 8 0.000000714 0.000001269 0.000000425 5 7 -0.000002833 0.000001096 0.000001433 6 7 -0.000002981 0.000002008 0.000001864 7 7 -0.000004036 0.000003147 0.000002759 8 7 0.000000730 -0.000001339 -0.000000906 9 7 0.000001182 0.000001535 0.000000356 10 6 -0.000003739 0.000003195 0.000002845 11 6 -0.000003510 0.000001772 0.000002009 12 6 -0.000001929 -0.000000376 0.000000437 13 6 -0.000000046 0.000000054 -0.000000024 14 6 0.000000926 -0.000001532 -0.000001025 15 6 0.000002847 -0.000001147 -0.000001449 16 6 0.000000566 -0.000002211 -0.000001279 17 6 0.000000002 -0.000003871 -0.000001886 18 6 0.000000461 -0.000002252 -0.000001246 19 6 0.000001149 0.000000841 0.000000192 20 6 0.000000579 -0.000001438 -0.000000871 21 6 -0.000000155 -0.000002235 -0.000001088 22 6 -0.000000070 -0.000001440 -0.000000730 23 6 0.000000892 0.000000106 -0.000000262 24 6 0.000001620 0.000000921 -0.000000113 25 6 0.000001445 0.000000155 -0.000000388 26 6 0.000000272 0.000000659 0.000000198 27 6 0.000000988 0.000002244 0.000000825 28 6 0.000001214 0.000002769 0.000001053 29 6 0.000000608 0.000001873 0.000000693 30 6 -0.000000247 0.000000284 0.000000244 31 6 -0.000000368 -0.000000315 0.000000040 32 1 -0.000004027 0.000004185 0.000003323 33 1 -0.000003470 0.000001319 0.000001712 34 1 0.000000693 0.000000853 0.000000185 35 1 0.000000327 -0.000002460 -0.000001309 36 1 -0.000000269 -0.000004849 -0.000002305 37 1 -0.000000885 -0.000003443 -0.000001412 38 1 -0.000000570 -0.000002094 -0.000000831 39 1 0.000002336 0.000002122 0.000000325 40 1 0.000002040 0.000000752 -0.000000261 41 1 0.000001480 0.000003042 0.000001010 42 1 0.000000737 0.000002367 0.000000912 43 1 -0.000000731 -0.000000502 -0.000000045 44 1 -0.000002603 -0.000001265 0.000000173 45 1 -0.000002171 -0.000000837 0.000000258 46 1 0.000003411 -0.000000192 -0.000001172 47 1 0.000003478 -0.000002253 -0.000002198 48 1 0.000003100 -0.000000766 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004849 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000019 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= 1.77D-11 DEPred=-3.81D-11 R=-4.66D-01 Trust test=-4.66D-01 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-5.19731079D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 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2.09316 A59 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 -0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 0.00000 0.00000 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0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.744229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963175 7.935146 6.652499 2 9 0 -2.032116 10.792591 2.892845 3 9 0 2.331519 9.568302 -0.072471 4 8 0 1.107680 8.410874 4.417644 5 7 0 1.139611 11.153850 5.063908 6 7 0 2.169614 10.877892 5.888356 7 7 0 2.736000 12.511840 4.433115 8 7 0 -0.479092 7.355691 6.488460 9 7 0 3.707062 4.240207 12.055748 10 6 0 3.099853 11.716702 5.474159 11 6 0 1.497564 12.123464 4.200613 12 6 0 -0.086609 10.387378 5.130830 13 6 0 -0.046796 9.169956 4.171860 14 6 0 -1.327764 8.298847 4.358224 15 6 0 -1.293970 7.069440 3.440508 16 6 0 -1.458099 7.853045 5.791280 17 6 0 -2.195140 7.250776 8.028169 18 6 0 -0.874523 7.014095 7.766935 19 6 0 2.935998 4.712678 11.333165 20 6 0 0.108772 6.431314 8.698232 21 6 0 -0.140792 6.387417 10.075635 22 6 0 0.780804 5.822365 10.942783 23 6 0 1.975723 5.298468 10.436283 24 6 0 2.241164 5.346151 9.063900 25 6 0 1.310411 5.910266 8.204084 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164447 9.370391 1.952906 28 6 0 1.249234 9.868024 0.661420 29 6 0 0.262426 10.663490 0.101319 30 6 0 -0.854615 10.967671 0.872866 31 6 0 -0.938849 10.468377 2.161517 32 1 0 4.072634 11.761333 5.942214 33 1 0 0.829894 12.506551 3.440812 34 1 0 1.008736 8.009108 5.298366 35 1 0 -2.196732 8.914577 4.111030 36 1 0 -2.751941 7.043115 8.929616 37 1 0 -1.053446 6.814227 10.477918 38 1 0 0.587594 5.791357 12.009054 39 1 0 3.170283 4.940228 8.680043 40 1 0 1.505449 5.945625 7.138543 41 1 0 1.961422 8.760566 2.358337 42 1 0 0.373058 11.032152 -0.911272 43 1 0 -1.659540 11.585418 0.492344 44 1 0 -0.930260 11.037345 4.891367 45 1 0 -0.179702 10.045040 6.163228 46 1 0 -0.401052 6.477161 3.649867 47 1 0 -2.177331 6.448404 3.604663 48 1 0 -1.274213 7.375603 2.392147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813196 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668271 4.225624 4.795681 0.000000 5 N 5.451286 3.860553 5.506088 2.818260 0.000000 6 N 5.965667 5.160900 6.105137 3.062168 1.347877 7 N 7.638874 5.297469 5.397066 4.412435 2.188721 8 N 2.556041 5.210816 7.472684 2.814167 4.367557 9 N 9.345573 12.642416 13.318198 9.082504 10.162484 10 C 7.242165 5.818442 5.997588 4.001684 2.080302 11 C 6.591809 3.992508 5.048126 3.739309 1.346685 12 C 4.074745 2.992953 5.795910 2.416925 1.447609 13 C 4.022883 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438744 3.838876 15 C 3.721904 3.834924 5.632895 2.919274 5.023957 16 C 1.735999 4.167895 7.189359 2.963321 4.262918 17 C 1.717763 6.240399 9.564619 5.028950 5.928017 18 C 2.540231 6.274855 8.846411 4.134958 5.338601 19 C 8.191043 11.527640 12.410923 8.052567 9.166203 20 C 3.985398 7.570116 9.576353 4.820779 6.047585 21 C 4.698848 8.635689 10.918535 6.137256 7.033897 22 C 6.073530 9.870013 11.737656 7.027422 7.944472 23 C 6.757352 10.156358 11.348656 6.831148 7.990431 24 C 6.293083 9.273971 10.065187 5.680229 7.137416 25 C 4.977056 7.951027 9.106330 4.542165 6.114331 26 C 5.237172 2.370959 3.619282 2.352255 2.969693 27 C 6.417427 3.622727 2.345928 2.645530 3.586039 28 C 7.574525 4.074474 1.341556 4.031444 4.587730 29 C 7.795275 3.615827 2.347506 4.941598 5.063319 30 C 6.859037 2.344670 3.606016 4.790957 4.645045 31 C 5.539320 1.354691 4.061545 3.675828 3.635071 32 H 8.040324 6.892393 6.634554 4.726609 3.121391 33 H 6.752780 3.380684 4.819890 4.219707 2.135455 34 H 4.197049 4.772953 5.746889 0.973076 3.156185 35 H 2.829449 2.244551 6.199524 3.356615 4.129589 36 H 2.454710 7.142780 10.642166 6.093055 6.854634 37 H 4.420109 8.620818 11.417252 6.629228 7.276903 38 H 6.774694 10.722895 12.777709 8.047476 8.791820 39 H 7.120378 9.736876 9.936252 5.870925 7.470553 40 H 4.915591 7.350740 8.112022 3.693096 5.618144 41 H 6.585803 4.512556 2.588095 2.256525 3.704497 42 H 8.827940 4.507057 2.584959 5.983988 6.025379 43 H 7.278149 2.555346 4.507364 5.757015 5.377797 44 H 4.105846 2.295229 6.118577 3.357970 2.080315 45 H 3.526863 3.832188 6.739247 2.715679 2.044150 46 H 4.207849 4.675081 5.556789 2.570019 5.122945 47 H 3.480985 4.404512 6.601879 3.911972 5.939084 48 H 4.616955 3.535664 4.887083 3.293606 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447658 6.414603 0.000000 9 N 9.190176 11.290146 7.630519 0.000000 10 C 1.319282 1.359562 5.732021 9.979177 0.000000 11 C 2.202630 1.318566 5.645624 11.345958 2.086793 12 C 2.430019 3.601009 3.344896 10.006705 3.469656 13 C 3.282663 4.356650 2.974067 10.027441 4.252446 14 C 4.606998 5.853982 2.479454 10.053552 5.703581 15 C 5.700235 6.844388 3.167961 10.355541 6.711069 16 C 4.724343 6.414004 1.300721 8.886790 5.983588 17 C 6.065133 8.057255 2.307928 7.753767 7.382710 18 C 5.265430 7.373971 1.381142 6.861435 6.570160 19 C 8.260942 10.415259 6.489955 1.157538 9.132970 20 C 5.649295 7.878220 2.466404 5.387166 6.875793 21 C 6.560156 8.810364 3.730928 4.830873 7.750912 22 C 7.282470 9.536647 4.876414 3.507834 8.368216 23 C 7.200778 9.415349 5.083659 2.596174 8.190242 24 C 6.378821 8.546118 4.250992 3.510431 7.362574 25 C 5.547804 7.735198 2.869658 4.834082 6.661027 26 C 3.987745 4.264528 4.440455 11.389588 4.582986 27 C 4.332515 4.299990 5.227953 11.612540 4.652976 28 C 5.402572 4.840033 6.576725 12.943876 5.477669 29 C 6.096977 5.319720 7.230972 14.001159 6.166657 30 C 5.857403 5.286998 6.687475 13.824779 6.113163 31 C 4.870274 4.779164 5.350012 12.580556 5.370570 32 H 2.098774 2.151100 6.358166 9.699292 1.080449 33 H 3.230766 2.148938 6.126415 12.281191 3.148186 34 H 3.150500 4.899663 2.014177 8.194376 4.260273 35 H 5.106708 6.113582 3.321533 10.946371 6.145229 36 H 6.940927 8.957844 3.350043 7.703747 8.247792 37 H 6.925718 9.130298 4.066798 5.637159 8.143817 38 H 8.114097 10.352556 5.836259 3.484154 9.172023 39 H 6.637071 8.692198 4.894429 3.489060 7.496883 40 H 5.131407 7.207550 2.519781 5.651058 6.214308 41 H 4.121584 4.356229 4.998770 10.840696 4.443322 42 H 7.034653 6.027888 8.306537 15.012984 6.976944 43 H 6.654319 5.975676 7.432190 14.712744 6.891120 44 H 3.260158 3.978140 4.038420 10.910279 4.128315 45 H 2.507685 4.192817 2.725437 9.139191 3.744963 46 H 5.566470 6.846307 2.972459 9.619740 6.560271 47 H 6.612983 7.848083 3.467487 10.532001 7.687564 48 H 6.029050 6.828491 4.172816 11.314989 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823536 3.914539 2.549997 1.534531 0.000000 16 C 5.431633 2.956353 2.519633 1.506445 2.483365 17 C 7.213136 4.762221 4.813497 3.913986 4.678848 18 C 6.667166 4.353034 4.272872 3.670876 4.347064 19 C 10.385670 8.933495 8.946993 8.926930 9.259643 20 C 7.386332 5.330570 5.292675 4.938318 5.478918 21 C 8.372713 6.360324 6.527321 6.144205 6.769038 22 C 9.256049 7.441139 7.598466 7.344075 7.883147 23 C 9.257040 7.635316 7.636884 7.540431 7.922632 24 C 8.374752 6.804523 6.617273 6.602957 6.862174 25 C 7.393689 5.607235 5.359703 5.239840 5.551408 26 C 3.205042 2.505160 1.524030 2.531367 3.009601 27 C 3.569672 3.563510 2.535950 3.625587 3.681189 28 C 4.204112 4.693594 3.806596 4.771749 4.692897 29 C 4.523417 5.049162 4.346903 5.122644 5.146819 30 C 4.235859 4.365413 3.842878 4.415225 4.688499 31 C 3.582364 3.090257 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178715 6.607733 7.554656 33 H 1.081590 2.861299 3.526454 4.816835 5.837205 34 H 4.286250 2.623741 1.931510 2.535162 3.104362 35 H 4.894160 2.767987 2.165905 1.093312 2.160812 36 H 8.138286 5.720040 5.871754 4.950026 5.679495 37 H 8.608148 6.503348 6.806554 6.303174 7.046142 38 H 10.094324 8.299876 8.557979 8.275948 8.865312 39 H 8.629146 7.271568 6.968781 7.084552 7.205264 40 H 6.840846 5.127838 4.648331 4.614642 4.772333 41 H 3.862412 3.811517 2.736678 3.877045 3.824732 42 H 5.346666 6.093769 5.429759 6.175058 6.117194 43 H 4.899802 5.042317 4.687669 5.084944 5.405495 44 H 2.747931 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982374 4.193080 2.765704 2.163124 1.091755 47 H 6.787216 4.713366 3.502532 2.171119 1.092226 48 H 5.787528 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237167 5.763763 10.335498 6.785589 27 C 4.890113 7.258678 6.596398 10.621767 7.433172 28 C 6.140460 8.542990 7.946295 11.971169 8.814872 29 C 6.575291 8.973360 8.565770 12.989015 9.583415 30 C 5.852853 8.173780 7.947286 12.763681 9.096319 31 C 4.503860 6.807997 6.584597 11.500506 7.753969 32 H 6.773957 7.998832 7.095086 8.946387 7.191449 33 H 5.693393 7.603804 7.196350 11.290233 8.066535 34 H 2.520435 4.276881 3.260453 7.141400 3.854667 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724222 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184770 5.878038 4.636286 2.673148 3.405366 40 H 3.773060 4.023582 2.683426 4.600161 2.149240 41 H 4.929687 7.190512 6.351825 9.893570 7.003713 42 H 7.640946 10.040321 9.644300 14.015372 10.657398 43 H 6.484590 8.710031 8.627452 13.633669 9.850295 44 H 3.350854 5.077160 4.945558 9.820699 6.065257 45 H 2.564660 3.917640 3.498754 8.054187 4.423628 46 H 2.756094 4.794450 4.178842 8.560512 5.074250 47 H 2.696591 4.495722 4.397934 9.428076 5.583100 48 H 3.437421 5.712129 5.401739 10.235177 6.524648 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093789 9.061955 7.971358 6.754725 27 C 8.751029 9.672308 9.444915 8.241363 7.146397 28 C 10.132829 11.058625 10.814646 9.593378 8.518178 29 C 10.859759 11.884550 11.769891 10.607419 9.452312 30 C 10.304331 11.425935 11.472124 10.405690 9.165776 31 C 8.940044 10.082324 10.183047 9.164746 7.896085 32 H 7.982299 8.432862 8.146307 7.365715 6.854263 33 H 9.077825 10.047901 10.109698 9.213149 8.150498 34 H 5.174321 6.057494 5.889043 4.773831 3.597130 35 H 6.796317 8.068478 8.396097 7.547151 6.170820 36 H 2.925987 4.245393 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343131 9.149841 8.788603 7.530011 6.536114 42 H 11.939419 12.954796 12.814471 11.632905 10.497717 43 H 11.007510 12.181122 12.313521 11.296704 10.024913 44 H 7.008689 8.169663 8.492676 7.736773 6.502433 45 H 5.355992 6.449628 6.740534 6.029432 4.845811 46 H 6.431662 7.417018 7.286550 6.129620 4.898098 47 H 6.784150 7.936655 8.077205 7.109242 5.797293 48 H 7.829249 8.930230 8.921025 7.809535 6.527335 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554545 5.485319 6.280365 7.059674 7.113788 33 H 3.026884 3.487303 3.855216 3.856307 3.435123 34 H 3.200808 3.615168 5.001467 5.883198 5.640055 35 H 2.739970 4.020298 4.968254 5.018360 4.062288 36 H 7.287998 8.332394 9.610024 10.006615 9.160415 37 H 8.325719 9.172178 10.535257 11.145499 10.466502 38 H 10.066370 10.689638 12.075834 12.870026 12.364825 39 H 8.212240 8.300849 9.605827 10.714750 10.652788 40 H 5.947418 6.223836 7.576540 8.563052 8.369561 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350326 3.701519 4.811674 5.527906 5.299258 47 H 4.010481 4.736432 5.665494 5.999398 5.443902 48 H 2.669618 3.181066 3.946563 4.291777 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409396 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886840 4.869238 0.000000 35 H 2.792341 7.124760 4.744674 3.536193 0.000000 36 H 7.799159 8.818218 8.532622 5.316183 5.198979 37 H 9.084518 8.445304 9.245019 5.701587 6.801164 38 H 11.008112 9.197427 10.888862 7.080192 8.937883 39 H 9.483490 7.405229 9.496115 5.052331 8.091735 40 H 7.155464 6.468701 7.561437 2.809081 5.629089 41 H 3.371488 5.128937 4.060112 3.180577 4.515074 42 H 3.388359 7.822329 4.617703 6.935595 6.025900 43 H 2.133850 7.911374 3.967270 6.558013 4.529554 44 H 2.788526 5.163079 2.713082 3.618781 2.592108 45 H 4.095022 4.590955 3.806556 2.511054 3.091580 46 H 4.293509 7.293229 6.157310 2.655543 3.062373 47 H 4.447099 8.529561 6.765455 3.931341 2.517695 48 H 3.119441 7.773440 5.643898 3.749572 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267232 8.877233 10.190189 7.484671 5.566163 42 H 11.068925 12.228633 13.944418 11.701681 9.589295 43 H 9.644346 11.083470 13.086458 11.598455 9.273423 44 H 5.964884 7.004246 8.971385 8.267004 6.075203 45 H 4.825025 5.460598 7.270231 6.604231 4.538301 46 H 5.807127 6.867424 8.445339 6.357615 4.011001 47 H 5.388782 6.974136 8.871883 7.525361 5.128738 48 H 6.710642 8.108241 9.922755 8.076028 5.683276 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947208 4.492620 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530336 6.492394 6.135799 4.755698 4.369867 47 H 4.901907 6.921625 6.028561 4.926375 4.844849 48 H 3.519744 5.195809 4.634681 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926067320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000013 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2371. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2371. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3395 3267. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000022 -0.000004280 -0.000002111 2 9 -0.000001207 -0.000001795 -0.000000550 3 9 0.000001958 0.000004333 0.000001509 4 8 0.000000690 0.000001263 0.000000391 5 7 -0.000002850 0.000000942 0.000001487 6 7 -0.000002967 0.000002014 0.000001886 7 7 -0.000003980 0.000003239 0.000002930 8 7 0.000000784 -0.000001299 -0.000000859 9 7 0.000001215 0.000001532 0.000000394 10 6 -0.000003725 0.000003154 0.000002643 11 6 -0.000003489 0.000001852 0.000001959 12 6 -0.000002019 -0.000000355 0.000000464 13 6 0.000000002 0.000000040 0.000000029 14 6 0.000000916 -0.000001500 -0.000001033 15 6 0.000002841 -0.000001168 -0.000001473 16 6 0.000000578 -0.000002199 -0.000001275 17 6 0.000000016 -0.000003888 -0.000001907 18 6 0.000000434 -0.000002250 -0.000001244 19 6 0.000001149 0.000000818 0.000000173 20 6 0.000000575 -0.000001446 -0.000000879 21 6 -0.000000176 -0.000002219 -0.000001086 22 6 -0.000000119 -0.000001418 -0.000000671 23 6 0.000000876 0.000000127 -0.000000234 24 6 0.000001641 0.000000921 -0.000000212 25 6 0.000001442 0.000000147 -0.000000406 26 6 0.000000331 0.000000646 0.000000206 27 6 0.000000959 0.000002261 0.000000808 28 6 0.000001192 0.000002785 0.000001074 29 6 0.000000611 0.000001852 0.000000707 30 6 -0.000000233 0.000000314 0.000000193 31 6 -0.000000313 -0.000000333 0.000000029 32 1 -0.000004067 0.000004167 0.000003302 33 1 -0.000003494 0.000001323 0.000001707 34 1 0.000000703 0.000000855 0.000000163 35 1 0.000000315 -0.000002472 -0.000001300 36 1 -0.000000258 -0.000004853 -0.000002318 37 1 -0.000000871 -0.000003444 -0.000001413 38 1 -0.000000564 -0.000002092 -0.000000825 39 1 0.000002357 0.000002113 0.000000329 40 1 0.000002043 0.000000746 -0.000000246 41 1 0.000001487 0.000003024 0.000001010 42 1 0.000000733 0.000002368 0.000000924 43 1 -0.000000734 -0.000000495 -0.000000037 44 1 -0.000002569 -0.000001289 0.000000208 45 1 -0.000002188 -0.000000828 0.000000247 46 1 0.000003425 -0.000000197 -0.000001163 47 1 0.000003480 -0.000002247 -0.000002195 48 1 0.000003093 -0.000000766 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004853 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000030 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -2.91D-11 DEPred=-1.74D-12 R= 1.67D+01 Trust test= 1.67D+01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.44087723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 -0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A59 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 -0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12152 0.00000 0.00000 -0.00000 -0.00000 3.12152 D3 0.00741 0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18402 -0.00000 0.00000 -0.00001 -0.00001 1.18402 D6 -0.93946 0.00000 0.00000 -0.00001 -0.00001 -0.93947 D7 -3.03589 0.00000 0.00000 -0.00001 -0.00001 -3.03589 D8 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 0.00000 0.00000 -0.00954 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -3.07451 -0.00000 0.00000 -0.00000 -0.00000 -3.07451 D13 0.07309 0.00000 0.00000 -0.00000 -0.00000 0.07309 D14 -1.58499 0.00000 0.00000 0.00001 0.00001 -1.58498 D15 2.56041 0.00000 0.00000 0.00001 0.00001 2.56042 D16 0.50612 0.00000 0.00000 0.00001 0.00001 0.50613 D17 1.47266 0.00000 0.00000 0.00001 0.00001 1.47267 D18 -0.66514 0.00000 0.00000 0.00002 0.00002 -0.66512 D19 -2.71942 0.00000 0.00000 0.00002 0.00002 -2.71940 D20 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00355 D21 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D22 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D23 -3.13675 -0.00000 0.00000 -0.00000 -0.00000 -3.13675 D24 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D25 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D26 -0.00597 -0.00000 0.00000 -0.00000 -0.00000 -0.00597 D27 -3.12796 -0.00000 0.00000 0.00000 0.00000 -3.12796 D28 0.01204 0.00000 0.00000 0.00000 0.00000 0.01204 D29 3.13952 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0.00000 0.00000 0.00000 -3.13936 D85 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11464 0.00000 0.00000 0.00000 0.00000 -3.11463 D88 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D89 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D90 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00822 -0.00000 0.00000 0.00000 0.00000 0.00822 D92 -3.12978 0.00000 0.00000 0.00000 0.00000 -3.12978 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D95 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D96 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 -0.00000 0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.951049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963183 7.935121 6.652488 2 9 0 -2.032111 10.792599 2.892854 3 9 0 2.331515 9.568306 -0.072474 4 8 0 1.107678 8.410862 4.417637 5 7 0 1.139619 11.153838 5.063910 6 7 0 2.169632 10.877867 5.888340 7 7 0 2.736001 12.511838 4.433118 8 7 0 -0.479093 7.355691 6.488459 9 7 0 3.707067 4.240239 12.055760 10 6 0 3.099866 11.716682 5.474144 11 6 0 1.497561 12.123466 4.200625 12 6 0 -0.086601 10.387367 5.130835 13 6 0 -0.046796 9.169950 4.171859 14 6 0 -1.327767 8.298845 4.358221 15 6 0 -1.293978 7.069442 3.440501 16 6 0 -1.458102 7.853039 5.791276 17 6 0 -2.195147 7.250754 8.028159 18 6 0 -0.874527 7.014087 7.766931 19 6 0 2.936001 4.712702 11.333174 20 6 0 0.108770 6.431314 8.698231 21 6 0 -0.140796 6.387420 10.075633 22 6 0 0.780801 5.822376 10.942785 23 6 0 1.975724 5.298484 10.436289 24 6 0 2.241168 5.346165 9.063906 25 6 0 1.310413 5.910272 8.204087 26 6 0 0.049444 9.668488 2.734894 27 6 0 1.164445 9.370391 1.952904 28 6 0 1.249232 9.868028 0.661421 29 6 0 0.262426 10.663501 0.101324 30 6 0 -0.854613 10.967684 0.872874 31 6 0 -0.938846 10.468385 2.161523 32 1 0 4.072653 11.761306 5.942187 33 1 0 0.829882 12.506565 3.440839 34 1 0 1.008736 8.009098 5.298359 35 1 0 -2.196733 8.914579 4.111031 36 1 0 -2.751950 7.043085 8.929603 37 1 0 -1.053454 6.814226 10.477914 38 1 0 0.587589 5.791369 12.009056 39 1 0 3.170290 4.940247 8.680052 40 1 0 1.505453 5.945630 7.138546 41 1 0 1.961417 8.760560 2.358331 42 1 0 0.373058 11.032167 -0.911265 43 1 0 -1.659536 11.585436 0.492356 44 1 0 -0.930253 11.037337 4.891379 45 1 0 -0.179691 10.045025 6.163231 46 1 0 -0.401062 6.477159 3.649857 47 1 0 -2.177341 6.448408 3.604655 48 1 0 -1.274222 7.375608 2.392141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813203 0.000000 3 F 8.713566 5.416022 0.000000 4 O 4.668276 4.225625 4.795680 0.000000 5 N 5.451303 3.860550 5.506084 2.818263 0.000000 6 N 5.965691 5.160896 6.105118 3.062161 1.347877 7 N 7.638890 5.297460 5.397068 4.412446 2.188721 8 N 2.556041 5.210813 7.472685 2.814166 4.367549 9 N 9.345573 12.642406 13.318202 9.082503 10.162461 10 C 7.242187 5.818434 5.997571 4.001684 2.080302 11 C 6.591821 3.992500 5.048138 3.739322 1.346685 12 C 4.074759 2.992954 5.795909 2.416925 1.447609 13 C 4.022889 2.865366 4.881537 1.403364 2.477730 14 C 2.840870 2.976947 5.884975 2.438743 3.838876 15 C 3.721895 3.834927 5.632896 2.919272 5.023957 16 C 1.735999 4.167896 7.189360 2.963322 4.262920 17 C 1.717763 6.240401 9.564621 5.028954 5.928027 18 C 2.540231 6.274853 8.846412 4.134959 5.338599 19 C 8.191043 11.527631 12.410926 8.052566 9.166182 20 C 3.985398 7.570111 9.576355 4.820780 6.047576 21 C 4.698848 8.635682 10.918536 6.137258 7.033888 22 C 6.073529 9.870004 11.737658 7.027423 7.944458 23 C 6.757352 10.156350 11.348659 6.831147 7.990413 24 C 6.293083 9.273965 10.065191 5.680227 7.137397 25 C 4.977057 7.951023 9.106334 4.542164 6.114316 26 C 5.237177 2.370959 3.619282 2.352255 2.969690 27 C 6.417429 3.622727 2.345928 2.645529 3.586036 28 C 7.574527 4.074474 1.341556 4.031443 4.587726 29 C 7.795278 3.615827 2.347506 4.941598 5.063315 30 C 6.859041 2.344670 3.606016 4.790957 4.645040 31 C 5.539325 1.354691 4.061545 3.675827 3.635067 32 H 8.040349 6.892385 6.634528 4.726607 3.121391 33 H 6.752787 3.380675 4.819920 4.219726 2.135455 34 H 4.197056 4.772954 5.746888 0.973076 3.156183 35 H 2.829450 2.244553 6.199524 3.356615 4.129588 36 H 2.454710 7.142784 10.642168 6.093060 6.854647 37 H 4.420108 8.620809 11.417252 6.629230 7.276897 38 H 6.774694 10.722885 12.777711 8.047477 8.791807 39 H 7.120378 9.736872 9.936256 5.870922 7.470531 40 H 4.915591 7.350739 8.112026 3.693094 5.618130 41 H 6.585805 4.512556 2.588095 2.256524 3.704496 42 H 8.827943 4.507056 2.584959 5.983987 6.025374 43 H 7.278153 2.555346 4.507364 5.757014 5.377792 44 H 4.105856 2.295232 6.118579 3.357970 2.080314 45 H 3.526882 3.832192 6.739246 2.715678 2.044151 46 H 4.207839 4.675083 5.556789 2.570017 5.122945 47 H 3.480970 4.404515 6.601880 3.911970 5.939084 48 H 4.616947 3.535667 4.887084 3.293604 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447652 6.414601 0.000000 9 N 9.190151 11.290129 7.630520 0.000000 10 C 1.319282 1.359562 5.732018 9.979157 0.000000 11 C 2.202630 1.318566 5.645619 11.345939 2.086793 12 C 2.430019 3.601009 3.344885 10.006683 3.469656 13 C 3.282658 4.356653 2.974063 10.027434 4.252443 14 C 4.606996 5.853984 2.479455 10.053554 5.703580 15 C 5.700229 6.844392 3.167968 10.355555 6.711067 16 C 4.724348 6.414008 1.300721 8.886791 5.983593 17 C 6.065152 8.057267 2.307928 7.753767 7.382728 18 C 5.265435 7.373974 1.381142 6.861435 6.570166 19 C 8.260920 10.415244 6.489956 1.157538 9.132953 20 C 5.649290 7.878217 2.466404 5.387166 6.875792 21 C 6.560154 8.810360 3.730927 4.830874 7.750912 22 C 7.282462 9.536639 4.876414 3.507834 8.368210 23 C 7.200760 9.415337 5.083659 2.596174 8.190229 24 C 6.378798 8.546106 4.250993 3.510431 7.362557 25 C 5.547787 7.735191 2.869660 4.834082 6.661016 26 C 3.987733 4.264527 4.440453 11.389584 4.582976 27 C 4.332498 4.299992 5.227952 11.612540 4.652963 28 C 5.402555 4.840032 6.576725 12.943877 5.477653 29 C 6.096962 5.319714 7.230971 14.001157 6.166641 30 C 5.857391 5.286989 6.687473 13.824774 6.113149 31 C 4.870265 4.779157 5.350009 12.580550 5.370559 32 H 2.098774 2.151100 6.358164 9.699272 1.080449 33 H 3.230766 2.148938 6.126410 12.281173 3.148186 34 H 3.150491 4.899669 2.014178 8.194373 4.260271 35 H 5.106708 6.113581 3.321532 10.946370 6.145228 36 H 6.940951 8.957859 3.350043 7.703746 8.247816 37 H 6.925723 9.130296 4.066796 5.637160 8.143823 38 H 8.114092 10.352547 5.836259 3.484154 9.172020 39 H 6.637041 8.692184 4.894431 3.489061 7.496859 40 H 5.131385 7.207543 2.519784 5.651058 6.214293 41 H 4.121566 4.356237 4.998770 10.840698 4.443311 42 H 7.034637 6.027881 8.306537 15.012983 6.976926 43 H 6.654308 5.975664 7.432188 14.712738 6.891106 44 H 3.260160 3.978136 4.038406 10.910254 4.128315 45 H 2.507690 4.192817 2.725423 9.139164 3.744966 46 H 5.566463 6.846314 2.972468 9.619758 6.560269 47 H 6.612979 7.848086 3.467496 10.532020 7.687563 48 H 6.029043 6.828494 4.172822 11.315003 6.890306 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333035 1.550266 0.000000 14 C 4.757629 2.549382 1.560270 0.000000 15 C 5.823542 3.914539 2.549997 1.534531 0.000000 16 C 5.431635 2.956352 2.519633 1.506445 2.483365 17 C 7.213143 4.762226 4.813500 3.913986 4.678844 18 C 6.667165 4.353028 4.272871 3.670876 4.347068 19 C 10.385653 8.933475 8.946987 8.926931 9.259656 20 C 7.386325 5.330558 5.292672 4.938319 5.478926 21 C 8.372703 6.360311 6.527317 6.144204 6.769044 22 C 9.256036 7.441122 7.598461 7.344075 7.883155 23 C 9.257025 7.635297 7.636879 7.540433 7.922644 24 C 8.374739 6.804504 6.617268 6.602960 6.862187 25 C 7.393680 5.607219 5.359699 5.239843 5.551420 26 C 3.205047 2.505160 1.524030 2.531367 3.009602 27 C 3.569683 3.563509 2.535949 3.625587 3.681190 28 C 4.204121 4.693594 3.806596 4.771749 4.692898 29 C 4.523420 5.049163 4.346903 5.122644 5.146821 30 C 4.235857 4.365414 3.842879 4.415226 4.688502 31 C 3.582361 3.090258 2.554043 3.111855 3.648934 32 H 3.129744 4.454817 5.178711 6.607732 7.554651 33 H 1.081590 2.861298 3.526465 4.816839 5.837216 34 H 4.286257 2.623737 1.931510 2.535165 3.104365 35 H 4.894159 2.767988 2.165905 1.093312 2.160811 36 H 8.138295 5.720048 5.871758 4.950026 5.679491 37 H 8.608139 6.503337 6.806550 6.303172 7.046145 38 H 10.094310 8.299859 8.557974 8.275947 8.865320 39 H 8.629132 7.271548 6.968776 7.084555 7.205280 40 H 6.840840 5.127824 4.648327 4.614646 4.772347 41 H 3.862427 3.811517 2.736677 3.877045 3.824732 42 H 5.346668 6.093770 5.429759 6.175058 6.117196 43 H 4.899795 5.042318 4.687669 5.084944 5.405497 44 H 2.747926 1.091580 2.187542 2.818087 4.240464 45 H 3.314350 1.091653 2.179216 2.761392 4.184375 46 H 5.982382 4.193079 2.765703 2.163124 1.091755 47 H 6.787221 4.713366 3.502532 2.171119 1.092226 48 H 5.787534 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738378 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316095 5.196788 4.265289 1.438637 2.790997 24 C 5.538873 4.937724 3.764527 2.456349 2.420410 25 C 4.154596 3.757232 2.486659 3.723963 1.399860 26 C 3.861349 6.237169 5.763762 10.335494 6.785587 27 C 4.890113 7.258681 6.596399 10.621767 7.433173 28 C 6.140460 8.542992 7.946295 11.971170 8.814873 29 C 6.575292 8.973362 8.565770 12.989013 9.583414 30 C 5.852853 8.173782 7.947286 12.763676 9.096316 31 C 4.503861 6.807999 6.584596 11.500500 7.753966 32 H 6.773963 7.998855 7.095094 8.946370 7.191450 33 H 5.693394 7.603805 7.196346 11.290217 8.066526 34 H 2.520439 4.276887 3.260456 7.141398 3.854668 35 H 2.120298 4.255844 4.327320 9.806124 5.703012 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817411 2.737758 2.724222 4.589512 2.159782 38 H 6.862662 5.071584 4.650640 2.671213 3.405930 39 H 6.184771 5.878037 4.636286 2.673149 3.405366 40 H 3.773063 4.023581 2.683426 4.600162 2.149240 41 H 4.929687 7.190514 6.351827 9.893573 7.003715 42 H 7.640947 10.040323 9.644301 14.015371 10.657398 43 H 6.484591 8.710033 8.627451 13.633663 9.850292 44 H 3.350850 5.077161 4.945548 9.820675 6.065241 45 H 2.564662 3.917649 3.498748 8.054161 4.423612 46 H 2.756094 4.794447 4.178847 8.560529 5.074260 47 H 2.696591 4.495717 4.397938 9.428093 5.583109 48 H 3.437421 5.712126 5.401742 10.235190 6.524655 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093785 9.061951 7.971356 6.754723 27 C 8.751029 9.672308 9.444915 8.241363 7.146398 28 C 10.132829 11.058625 10.814646 9.593380 8.518180 29 C 10.859756 11.884548 11.769889 10.607419 9.452313 30 C 10.304326 11.425930 11.472120 10.405687 9.165775 31 C 8.940039 10.082318 10.183041 9.164742 7.896083 32 H 7.982304 8.432861 8.146295 7.365697 6.854251 33 H 9.077811 10.047885 10.109684 9.213139 8.150492 34 H 5.174322 6.057495 5.889042 4.773828 3.597128 35 H 6.796314 8.068475 8.396095 7.547152 6.170821 36 H 2.925988 4.245393 5.259718 5.275300 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343132 9.149843 8.788605 7.530012 6.536116 42 H 11.939417 12.954794 12.814470 11.632906 10.497718 43 H 11.007504 12.181115 12.313516 11.296701 10.024912 44 H 7.008671 8.169642 8.492653 7.736752 6.502416 45 H 5.355976 6.449608 6.740510 6.029407 4.845790 46 H 6.431671 7.417030 7.286566 6.129637 4.898113 47 H 6.784158 7.936666 8.077221 7.109260 5.797308 48 H 7.829254 8.930238 8.921037 7.809548 6.527346 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554532 5.485301 6.280343 7.059652 7.113770 33 H 3.026900 3.487329 3.855242 3.856326 3.435130 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020297 4.968254 5.018360 4.062289 36 H 7.288001 8.332396 9.610026 10.006617 9.160418 37 H 8.325716 9.172177 10.535255 11.145495 10.466496 38 H 10.066366 10.689638 12.075833 12.870023 12.364819 39 H 8.212238 8.300850 9.605829 10.714751 10.652787 40 H 5.947418 6.223837 7.576543 8.563055 8.369563 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975060 4.899998 4.950440 4.019820 45 H 3.456556 4.470871 5.687097 6.109394 5.412458 46 H 3.350327 3.701520 4.811675 5.527907 5.299260 47 H 4.010482 4.736433 5.665495 5.999400 5.443904 48 H 2.669619 3.181067 3.946565 4.291779 3.922659 31 32 33 34 35 31 C 0.000000 32 H 6.409383 0.000000 33 H 2.986507 4.162658 0.000000 34 H 4.436317 4.886836 4.869249 0.000000 35 H 2.792342 7.124759 4.744673 3.536195 0.000000 36 H 7.799162 8.818246 8.532624 5.316189 5.198980 37 H 9.084512 8.445317 9.245004 5.701590 6.801159 38 H 11.008105 9.197429 10.888843 7.080193 8.937879 39 H 9.483487 7.405202 9.496107 5.052327 8.091737 40 H 7.155464 6.468684 7.561435 2.809077 5.629092 41 H 3.371487 5.128920 4.060141 3.180576 4.515074 42 H 3.388359 7.822305 4.617721 6.935595 6.025900 43 H 2.133850 7.911357 3.967269 6.558013 4.529555 44 H 2.788528 5.163080 2.713074 3.618777 2.592107 45 H 4.095024 4.590959 3.806552 2.511048 3.091584 46 H 4.293510 7.293224 6.157324 2.655546 3.062373 47 H 4.447101 8.529558 6.765463 3.931345 2.517695 48 H 3.119444 7.773432 5.643911 3.749574 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309660 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747396 4.295794 4.958643 2.481677 0.000000 41 H 8.267235 8.877234 10.190191 7.484673 5.566165 42 H 11.068927 12.228629 13.944415 11.701683 9.589298 43 H 9.644348 11.083462 13.086449 11.598453 9.273424 44 H 5.964888 7.004229 8.971363 8.266983 6.075188 45 H 4.825036 5.460587 7.270211 6.604205 4.538280 46 H 5.807122 6.867430 8.445351 6.357635 4.011018 47 H 5.388774 6.974140 8.871894 7.525381 5.128756 48 H 6.710638 8.108243 9.922762 8.076044 5.683290 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467863 5.947212 4.492623 0.000000 45 H 4.550985 7.164390 6.059838 1.779224 0.000000 46 H 3.530336 6.492396 6.135802 4.755696 4.369866 47 H 4.901907 6.921627 6.028564 4.926374 4.844850 48 H 3.519744 5.195811 4.634685 4.446658 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722909 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927299027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000022 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 795. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3118 1499. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000078 -0.000004198 -0.000002073 2 9 -0.000001141 -0.000001853 -0.000000510 3 9 0.000001974 0.000004346 0.000001528 4 8 0.000000752 0.000001284 0.000000460 5 7 -0.000002828 0.000001164 0.000001400 6 7 -0.000003028 0.000002103 0.000001974 7 7 -0.000003982 0.000002994 0.000002642 8 7 0.000000707 -0.000001437 -0.000000999 9 7 0.000001170 0.000001480 0.000000330 10 6 -0.000003788 0.000003305 0.000002956 11 6 -0.000003477 0.000001716 0.000001927 12 6 -0.000001924 -0.000000407 0.000000410 13 6 -0.000000015 0.000000068 -0.000000049 14 6 0.000000869 -0.000001607 -0.000001036 15 6 0.000002881 -0.000001147 -0.000001465 16 6 0.000000582 -0.000002206 -0.000001257 17 6 -0.000000001 -0.000003812 -0.000001891 18 6 0.000000431 -0.000002238 -0.000001223 19 6 0.000000939 0.000001038 0.000000014 20 6 0.000000617 -0.000001437 -0.000000912 21 6 -0.000000112 -0.000002251 -0.000001010 22 6 0.000000166 -0.000001556 -0.000000801 23 6 0.000000913 0.000000059 -0.000000231 24 6 0.000001603 0.000000881 0.000000150 25 6 0.000001481 0.000000139 -0.000000348 26 6 0.000000179 0.000000656 0.000000271 27 6 0.000001049 0.000002263 0.000000769 28 6 0.000001167 0.000002804 0.000001021 29 6 0.000000592 0.000001867 0.000000723 30 6 -0.000000235 0.000000259 0.000000198 31 6 -0.000000388 -0.000000294 0.000000019 32 1 -0.000004037 0.000004210 0.000003349 33 1 -0.000003453 0.000001275 0.000001699 34 1 0.000000695 0.000000837 0.000000226 35 1 0.000000314 -0.000002441 -0.000001323 36 1 -0.000000277 -0.000004835 -0.000002292 37 1 -0.000000911 -0.000003421 -0.000001414 38 1 -0.000000580 -0.000002082 -0.000000892 39 1 0.000002269 0.000002137 0.000000326 40 1 0.000002031 0.000000758 -0.000000289 41 1 0.000001519 0.000003046 0.000001014 42 1 0.000000726 0.000002351 0.000000934 43 1 -0.000000714 -0.000000539 -0.000000039 44 1 -0.000002622 -0.000001233 0.000000159 45 1 -0.000002154 -0.000000856 0.000000253 46 1 0.000003395 -0.000000191 -0.000001172 47 1 0.000003470 -0.000002248 -0.000002191 48 1 0.000003099 -0.000000749 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004835 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000100 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= 3.18D-11 DEPred=-4.95D-12 R=-6.43D+00 Trust test=-6.43D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.57286635D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16998 0.83002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 0.00000 -0.00000 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2.04710 R50 2.61644 -0.00000 -0.00000 0.00000 0.00000 2.61644 R51 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 -0.00000 0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 -0.00000 0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 -0.00000 0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 -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 0.000012 0.000004 NO Predicted change in Energy=-3.400830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963176 7.935143 6.652497 2 9 0 -2.032115 10.792592 2.892846 3 9 0 2.331519 9.568304 -0.072471 4 8 0 1.107680 8.410872 4.417643 5 7 0 1.139611 11.153848 5.063909 6 7 0 2.169617 10.877888 5.888353 7 7 0 2.735999 12.511841 4.433115 8 7 0 -0.479092 7.355691 6.488460 9 7 0 3.707063 4.240211 12.055750 10 6 0 3.099855 11.716699 5.474156 11 6 0 1.497562 12.123465 4.200615 12 6 0 -0.086608 10.387376 5.130831 13 6 0 -0.046796 9.169955 4.171860 14 6 0 -1.327764 8.298846 4.358223 15 6 0 -1.293970 7.069440 3.440507 16 6 0 -1.458099 7.853044 5.791279 17 6 0 -2.195141 7.250773 8.028167 18 6 0 -0.874524 7.014094 7.766935 19 6 0 2.935998 4.712681 11.333166 20 6 0 0.108772 6.431314 8.698232 21 6 0 -0.140791 6.387419 10.075635 22 6 0 0.780805 5.822369 10.942783 23 6 0 1.975723 5.298470 10.436284 24 6 0 2.241164 5.346151 9.063900 25 6 0 1.310410 5.910265 8.204084 26 6 0 0.049444 9.668487 2.734894 27 6 0 1.164447 9.370392 1.952906 28 6 0 1.249234 9.868025 0.661421 29 6 0 0.262426 10.663492 0.101320 30 6 0 -0.854615 10.967673 0.872867 31 6 0 -0.938849 10.468378 2.161518 32 1 0 4.072637 11.761329 5.942208 33 1 0 0.829890 12.506554 3.440818 34 1 0 1.008736 8.009106 5.298364 35 1 0 -2.196732 8.914576 4.111030 36 1 0 -2.751942 7.043112 8.929614 37 1 0 -1.053446 6.814231 10.477918 38 1 0 0.587595 5.791362 12.009055 39 1 0 3.170282 4.940227 8.680044 40 1 0 1.505448 5.945622 7.138543 41 1 0 1.961422 8.760566 2.358336 42 1 0 0.373059 11.032155 -0.911271 43 1 0 -1.659539 11.585421 0.492346 44 1 0 -0.930259 11.037343 4.891369 45 1 0 -0.179701 10.045037 6.163228 46 1 0 -0.401052 6.477161 3.649866 47 1 0 -2.177331 6.448404 3.604662 48 1 0 -1.274213 7.375603 2.392146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813196 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668272 4.225625 4.795681 0.000000 5 N 5.451288 3.860553 5.506087 2.818261 0.000000 6 N 5.965670 5.160899 6.105132 3.062166 1.347877 7 N 7.638875 5.297467 5.397066 4.412438 2.188721 8 N 2.556041 5.210816 7.472684 2.814167 4.367556 9 N 9.345574 12.642415 13.318199 9.082504 10.162481 10 C 7.242168 5.818440 5.997584 4.001683 2.080302 11 C 6.591809 3.992506 5.048128 3.739312 1.346685 12 C 4.074746 2.992954 5.795909 2.416925 1.447609 13 C 4.022884 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976946 5.884975 2.438743 3.838876 15 C 3.721904 3.834925 5.632896 2.919274 5.023957 16 C 1.735999 4.167895 7.189360 2.963321 4.262919 17 C 1.717763 6.240399 9.564619 5.028950 5.928017 18 C 2.540231 6.274855 8.846411 4.134958 5.338600 19 C 8.191043 11.527639 12.410924 8.052567 9.166201 20 C 3.985398 7.570115 9.576353 4.820779 6.047583 21 C 4.698848 8.635687 10.918535 6.137256 7.033894 22 C 6.073530 9.870011 11.737656 7.027422 7.944469 23 C 6.757352 10.156357 11.348657 6.831148 7.990429 24 C 6.293083 9.273971 10.065189 5.680230 7.137415 25 C 4.977056 7.951027 9.106332 4.542166 6.114330 26 C 5.237173 2.370959 3.619282 2.352255 2.969693 27 C 6.417427 3.622727 2.345928 2.645530 3.586038 28 C 7.574525 4.074474 1.341556 4.031443 4.587729 29 C 7.795275 3.615827 2.347506 4.941598 5.063318 30 C 6.859037 2.344670 3.606016 4.790957 4.645044 31 C 5.539321 1.354691 4.061545 3.675828 3.635070 32 H 8.040328 6.892391 6.634547 4.726608 3.121391 33 H 6.752780 3.380682 4.819897 4.219712 2.135455 34 H 4.197050 4.772953 5.746888 0.973076 3.156184 35 H 2.829449 2.244552 6.199524 3.356615 4.129589 36 H 2.454710 7.142780 10.642166 6.093056 6.854634 37 H 4.420108 8.620815 11.417251 6.629228 7.276900 38 H 6.774694 10.722893 12.777709 8.047476 8.791817 39 H 7.120378 9.736877 9.936254 5.870926 7.470552 40 H 4.915591 7.350741 8.112024 3.693098 5.618145 41 H 6.585803 4.512556 2.588095 2.256525 3.704497 42 H 8.827940 4.507057 2.584959 5.983988 6.025378 43 H 7.278149 2.555346 4.507364 5.757015 5.377796 44 H 4.105846 2.295230 6.118577 3.357970 2.080315 45 H 3.526864 3.832189 6.739247 2.715679 2.044150 46 H 4.207848 4.675082 5.556789 2.570018 5.122945 47 H 3.480984 4.404513 6.601880 3.911971 5.939084 48 H 4.616954 3.535665 4.887084 3.293605 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447658 6.414604 0.000000 9 N 9.190173 11.290146 7.630519 0.000000 10 C 1.319282 1.359562 5.732021 9.979176 0.000000 11 C 2.202630 1.318566 5.645624 11.345956 2.086793 12 C 2.430019 3.601009 3.344894 10.006702 3.469656 13 C 3.282662 4.356651 2.974066 10.027440 4.252445 14 C 4.606997 5.853982 2.479454 10.053552 5.703581 15 C 5.700233 6.844388 3.167961 10.355543 6.711068 16 C 4.724344 6.414005 1.300721 8.886791 5.983589 17 C 6.065136 8.057256 2.307928 7.753767 7.382712 18 C 5.265431 7.373971 1.381142 6.861435 6.570161 19 C 8.260939 10.415259 6.489956 1.157538 9.132969 20 C 5.649294 7.878220 2.466404 5.387166 6.875794 21 C 6.560154 8.810363 3.730928 4.830874 7.750911 22 C 7.282468 9.536645 4.876414 3.507834 8.368214 23 C 7.200776 9.415348 5.083659 2.596174 8.190241 24 C 6.378819 8.546119 4.250992 3.510431 7.362574 25 C 5.547804 7.735200 2.869658 4.834082 6.661028 26 C 3.987742 4.264528 4.440455 11.389588 4.582983 27 C 4.332511 4.299990 5.227953 11.612540 4.652973 28 C 5.402568 4.840032 6.576725 12.943877 5.477664 29 C 6.096974 5.319719 7.230972 14.001159 6.166653 30 C 5.857400 5.286996 6.687475 13.824779 6.113160 31 C 4.870272 4.779163 5.350011 12.580555 5.370567 32 H 2.098774 2.151100 6.358166 9.699291 1.080449 33 H 3.230766 2.148938 6.126414 12.281189 3.148186 34 H 3.150498 4.899665 2.014178 8.194376 4.260273 35 H 5.106708 6.113582 3.321533 10.946371 6.145228 36 H 6.940930 8.957845 3.350043 7.703747 8.247795 37 H 6.925716 9.130295 4.066797 5.637160 8.143816 38 H 8.114095 10.352553 5.836259 3.484154 9.172022 39 H 6.637070 8.692201 4.894430 3.489060 7.496883 40 H 5.131407 7.207553 2.519782 5.651058 6.214309 41 H 4.121579 4.356230 4.998770 10.840697 4.443319 42 H 7.034650 6.027886 8.306537 15.012985 6.976940 43 H 6.654316 5.975673 7.432190 14.712744 6.891117 44 H 3.260159 3.978139 4.038418 10.910276 4.128315 45 H 2.507686 4.192817 2.725435 9.139187 3.744964 46 H 5.566467 6.846308 2.972460 9.619742 6.560270 47 H 6.612982 7.848084 3.467488 10.532003 7.687563 48 H 6.029048 6.828491 4.172816 11.314991 6.890310 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431633 2.956352 2.519633 1.506445 2.483365 17 C 7.213136 4.762221 4.813497 3.913986 4.678848 18 C 6.667166 4.353032 4.272872 3.670876 4.347065 19 C 10.385668 8.933492 8.946992 8.926930 9.259644 20 C 7.386331 5.330568 5.292674 4.938318 5.478919 21 C 8.372710 6.360320 6.527319 6.144205 6.769039 22 C 9.256046 7.441135 7.598465 7.344075 7.883148 23 C 9.257038 7.635313 7.636883 7.540431 7.922633 24 C 8.374752 6.804521 6.617273 6.602958 6.862175 25 C 7.393689 5.607234 5.359703 5.239841 5.551409 26 C 3.205043 2.505160 1.524030 2.531367 3.009601 27 C 3.569674 3.563509 2.535950 3.625587 3.681189 28 C 4.204114 4.693594 3.806596 4.771749 4.692898 29 C 4.523417 5.049162 4.346903 5.122644 5.146820 30 C 4.235859 4.365413 3.842879 4.415226 4.688500 31 C 3.582363 3.090257 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178714 6.607732 7.554654 33 H 1.081590 2.861298 3.526457 4.816836 5.837208 34 H 4.286252 2.623740 1.931510 2.535163 3.104362 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138286 5.720040 5.871754 4.950027 5.679495 37 H 8.608143 6.503344 6.806552 6.303173 7.046143 38 H 10.094320 8.299871 8.557977 8.275947 8.865313 39 H 8.629148 7.271567 6.968782 7.084553 7.205265 40 H 6.840849 5.127838 4.648332 4.614643 4.772334 41 H 3.862415 3.811517 2.736678 3.877045 3.824732 42 H 5.346667 6.093769 5.429759 6.175058 6.117195 43 H 4.899800 5.042317 4.687669 5.084944 5.405496 44 H 2.747930 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982375 4.193079 2.765703 2.163124 1.091755 47 H 6.787217 4.713366 3.502532 2.171119 1.092226 48 H 5.787529 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861349 6.237167 5.763763 10.335498 6.785589 27 C 4.890113 7.258679 6.596399 10.621768 7.433172 28 C 6.140460 8.542990 7.946295 11.971170 8.814872 29 C 6.575292 8.973360 8.565770 12.989015 9.583415 30 C 5.852853 8.173780 7.947286 12.763681 9.096318 31 C 4.503860 6.807997 6.584597 11.500505 7.753968 32 H 6.773958 7.998836 7.095087 8.946386 7.191450 33 H 5.693393 7.603803 7.196349 11.290232 8.066534 34 H 2.520436 4.276882 3.260454 7.141400 3.854668 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600048 2.934538 37 H 4.817412 2.737757 2.724222 4.589512 2.159782 38 H 6.862662 5.071584 4.650640 2.671212 3.405930 39 H 6.184770 5.878038 4.636286 2.673148 3.405366 40 H 3.773061 4.023581 2.683426 4.600162 2.149240 41 H 4.929687 7.190513 6.351826 9.893571 7.003714 42 H 7.640946 10.040321 9.644300 14.015372 10.657398 43 H 6.484590 8.710031 8.627452 13.633668 9.850295 44 H 3.350853 5.077159 4.945556 9.820695 6.065253 45 H 2.564660 3.917640 3.498753 8.054183 4.423625 46 H 2.756094 4.794450 4.178843 8.560514 5.074251 47 H 2.696591 4.495722 4.397935 9.428078 5.583101 48 H 3.437421 5.712129 5.401740 10.235178 6.524649 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093788 9.061954 7.971358 6.754725 27 C 8.751028 9.672308 9.444915 8.241363 7.146398 28 C 10.132828 11.058624 10.814646 9.593379 8.518179 29 C 10.859758 11.884550 11.769891 10.607420 9.452313 30 C 10.304329 11.425934 11.472124 10.405690 9.165776 31 C 8.940043 10.082323 10.183046 9.164746 7.896085 32 H 7.982299 8.432862 8.146307 7.365716 6.854264 33 H 9.077821 10.047897 10.109696 9.213150 8.150499 34 H 5.174321 6.057494 5.889043 4.773832 3.597130 35 H 6.796317 8.068477 8.396096 7.547151 6.170820 36 H 2.925987 4.245393 5.259719 5.275302 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343130 9.149841 8.788604 7.530012 6.536115 42 H 11.939418 12.954796 12.814471 11.632906 10.497718 43 H 11.007508 12.181120 12.313520 11.296704 10.024914 44 H 7.008685 8.169658 8.492672 7.736770 6.502431 45 H 5.355988 6.449624 6.740531 6.029429 4.845809 46 H 6.431663 7.417020 7.286552 6.129621 4.898099 47 H 6.784151 7.936656 8.077207 7.109243 5.797294 48 H 7.829249 8.930231 8.921026 7.809536 6.527336 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554542 5.485314 6.280359 7.059669 7.113783 33 H 3.026888 3.487309 3.855222 3.856312 3.435124 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739971 4.020298 4.968254 5.018360 4.062288 36 H 7.287998 8.332394 9.610024 10.006615 9.160415 37 H 8.325717 9.172177 10.535255 11.145497 10.466500 38 H 10.066369 10.689637 12.075833 12.870025 12.364823 39 H 8.212241 8.300851 9.605829 10.714752 10.652790 40 H 5.947419 6.223838 7.576542 8.563054 8.369563 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950438 4.019818 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350326 3.701520 4.811675 5.527907 5.299259 47 H 4.010481 4.736433 5.665494 5.999399 5.443903 48 H 2.669618 3.181066 3.946564 4.291778 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409393 0.000000 33 H 2.986504 4.162658 0.000000 34 H 4.436317 4.886839 4.869241 0.000000 35 H 2.792341 7.124760 4.744674 3.536193 0.000000 36 H 7.799159 8.818222 8.532620 5.316184 5.198979 37 H 9.084516 8.445304 9.245014 5.701587 6.801163 38 H 11.008110 9.197427 10.888857 7.080192 8.937882 39 H 9.483491 7.405230 9.496117 5.052332 8.091735 40 H 7.155465 6.468703 7.561440 2.809082 5.629090 41 H 3.371487 5.128932 4.060118 3.180577 4.515074 42 H 3.388359 7.822323 4.617707 6.935595 6.025900 43 H 2.133850 7.911370 3.967270 6.558013 4.529554 44 H 2.788527 5.163079 2.713080 3.618780 2.592108 45 H 4.095022 4.590956 3.806555 2.511053 3.091582 46 H 4.293509 7.293227 6.157313 2.655542 3.062373 47 H 4.447100 8.529560 6.765457 3.931341 2.517695 48 H 3.119442 7.773438 5.643901 3.749571 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309658 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289447 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267233 8.877232 10.190189 7.484673 5.566165 42 H 11.068925 12.228631 13.944417 11.701683 9.589297 43 H 9.644346 11.083467 13.086456 11.598456 9.273424 44 H 5.964883 7.004240 8.971380 8.267003 6.075202 45 H 4.825025 5.460594 7.270226 6.604229 4.538300 46 H 5.807127 6.867425 8.445341 6.357616 4.011002 47 H 5.388782 6.974138 8.871885 7.525362 5.128739 48 H 6.710642 8.108241 9.922756 8.076030 5.683277 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530336 6.492395 6.135800 4.755697 4.369866 47 H 4.901907 6.921626 6.028562 4.926375 4.844849 48 H 3.519744 5.195810 4.634683 4.446657 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926383110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000018 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3092 1478. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000012 -0.000004259 -0.000002097 2 9 -0.000001169 -0.000001824 -0.000000535 3 9 0.000001956 0.000004335 0.000001532 4 8 0.000000734 0.000001290 0.000000402 5 7 -0.000002790 0.000001079 0.000001406 6 7 -0.000003006 0.000001996 0.000001945 7 7 -0.000004076 0.000003153 0.000002813 8 7 0.000000781 -0.000001344 -0.000000882 9 7 0.000001211 0.000001515 0.000000383 10 6 -0.000003733 0.000003209 0.000002749 11 6 -0.000003448 0.000001820 0.000001943 12 6 -0.000001965 -0.000000360 0.000000435 13 6 -0.000000005 -0.000000005 0.000000030 14 6 0.000000871 -0.000001541 -0.000001047 15 6 0.000002844 -0.000001161 -0.000001463 16 6 0.000000595 -0.000002198 -0.000001267 17 6 0.000000016 -0.000003863 -0.000001916 18 6 0.000000431 -0.000002238 -0.000001259 19 6 0.000001011 0.000000930 0.000000056 20 6 0.000000574 -0.000001438 -0.000000888 21 6 -0.000000156 -0.000002229 -0.000001040 22 6 0.000000022 -0.000001488 -0.000000729 23 6 0.000000915 0.000000088 -0.000000226 24 6 0.000001637 0.000000899 -0.000000028 25 6 0.000001476 0.000000133 -0.000000385 26 6 0.000000213 0.000000667 0.000000272 27 6 0.000001047 0.000002241 0.000000768 28 6 0.000001197 0.000002811 0.000000995 29 6 0.000000565 0.000001865 0.000000747 30 6 -0.000000211 0.000000281 0.000000198 31 6 -0.000000387 -0.000000264 -0.000000041 32 1 -0.000004040 0.000004175 0.000003326 33 1 -0.000003470 0.000001298 0.000001733 34 1 0.000000690 0.000000838 0.000000205 35 1 0.000000315 -0.000002456 -0.000001309 36 1 -0.000000268 -0.000004847 -0.000002306 37 1 -0.000000888 -0.000003438 -0.000001416 38 1 -0.000000576 -0.000002086 -0.000000855 39 1 0.000002312 0.000002132 0.000000325 40 1 0.000002038 0.000000753 -0.000000268 41 1 0.000001512 0.000003014 0.000001024 42 1 0.000000734 0.000002357 0.000000938 43 1 -0.000000706 -0.000000523 -0.000000026 44 1 -0.000002609 -0.000001260 0.000000186 45 1 -0.000002180 -0.000000860 0.000000266 46 1 0.000003423 -0.000000201 -0.000001162 47 1 0.000003483 -0.000002241 -0.000002193 48 1 0.000003093 -0.000000753 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004847 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000015 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= -4.55D-11 DEPred=-3.40D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-5.09136217D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 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D102 0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.032189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963170 7.935161 6.652504 2 9 0 -2.032119 10.792585 2.892840 3 9 0 2.331523 9.568303 -0.072469 4 8 0 1.107682 8.410881 4.417648 5 7 0 1.139606 11.153856 5.063908 6 7 0 2.169605 10.877904 5.888362 7 7 0 2.735997 12.511844 4.433113 8 7 0 -0.479091 7.355690 6.488460 9 7 0 3.707059 4.240189 12.055741 10 6 0 3.099845 11.716712 5.474165 11 6 0 1.497562 12.123465 4.200608 12 6 0 -0.086613 10.387383 5.130827 13 6 0 -0.046796 9.169959 4.171860 14 6 0 -1.327763 8.298847 4.358225 15 6 0 -1.293964 7.069438 3.440512 16 6 0 -1.458097 7.853048 5.791282 17 6 0 -2.195135 7.250789 8.028174 18 6 0 -0.874521 7.014099 7.766938 19 6 0 2.935996 4.712663 11.333160 20 6 0 0.108773 6.431314 8.698232 21 6 0 -0.140788 6.387419 10.075636 22 6 0 0.780807 5.822363 10.942782 23 6 0 1.975722 5.298459 10.436280 24 6 0 2.241160 5.346140 9.063896 25 6 0 1.310408 5.910260 8.204082 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164449 9.370393 1.952908 28 6 0 1.249236 9.868022 0.661421 29 6 0 0.262427 10.663485 0.101317 30 6 0 -0.854616 10.967665 0.872861 31 6 0 -0.938850 10.468373 2.161514 32 1 0 4.072624 11.761348 5.942225 33 1 0 0.829896 12.506546 3.440801 34 1 0 1.008736 8.009113 5.298368 35 1 0 -2.196731 8.914574 4.111029 36 1 0 -2.751935 7.043134 8.929623 37 1 0 -1.053439 6.814234 10.477921 38 1 0 0.587599 5.791355 12.009054 39 1 0 3.170276 4.940212 8.680038 40 1 0 1.505444 5.945617 7.138540 41 1 0 1.961425 8.760570 2.358340 42 1 0 0.373059 11.032146 -0.911275 43 1 0 -1.659542 11.585409 0.492338 44 1 0 -0.930265 11.037348 4.891361 45 1 0 -0.179708 10.045047 6.163226 46 1 0 -0.401045 6.477162 3.649873 47 1 0 -2.177324 6.448401 3.604667 48 1 0 -1.274207 7.375599 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813191 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668268 4.225624 4.795682 0.000000 5 N 5.451276 3.860555 5.506089 2.818259 0.000000 6 N 5.965654 5.160902 6.105144 3.062170 1.347877 7 N 7.638863 5.297473 5.397064 4.412431 2.188721 8 N 2.556041 5.210818 7.472683 2.814168 4.367561 9 N 9.345574 12.642421 13.318197 9.082505 10.162497 10 C 7.242153 5.818445 5.997593 4.001683 2.080302 11 C 6.591800 3.992511 5.048121 3.739304 1.346685 12 C 4.074736 2.992953 5.795909 2.416925 1.447609 13 C 4.022880 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438744 3.838876 15 C 3.721911 3.834924 5.632896 2.919274 5.023957 16 C 1.735999 4.167894 7.189359 2.963320 4.262917 17 C 1.717763 6.240397 9.564618 5.028947 5.928010 18 C 2.540231 6.274856 8.846410 4.134957 5.338601 19 C 8.191043 11.527645 12.410922 8.052568 9.166215 20 C 3.985398 7.570118 9.576352 4.820779 6.047589 21 C 4.698849 8.635692 10.918533 6.137255 7.033900 22 C 6.073530 9.870017 11.737655 7.027421 7.944477 23 C 6.757352 10.156362 11.348654 6.831149 7.990441 24 C 6.293083 9.273975 10.065187 5.680231 7.137429 25 C 4.977056 7.951030 9.106330 4.542168 6.114341 26 C 5.237170 2.370959 3.619282 2.352255 2.969694 27 C 6.417425 3.622727 2.345928 2.645530 3.586040 28 C 7.574523 4.074474 1.341556 4.031444 4.587731 29 C 7.795273 3.615827 2.347506 4.941598 5.063321 30 C 6.859035 2.344670 3.606016 4.790957 4.645047 31 C 5.539317 1.354691 4.061545 3.675828 3.635073 32 H 8.040311 6.892396 6.634562 4.726610 3.121391 33 H 6.752774 3.380688 4.819878 4.219700 2.135455 34 H 4.197046 4.772953 5.746889 0.973076 3.156186 35 H 2.829448 2.244551 6.199525 3.356615 4.129589 36 H 2.454710 7.142777 10.642165 6.093053 6.854625 37 H 4.420109 8.620821 11.417250 6.629226 7.276902 38 H 6.774695 10.722900 12.777707 8.047474 8.791825 39 H 7.120378 9.736881 9.936252 5.870929 7.470568 40 H 4.915591 7.350743 8.112022 3.693101 5.618157 41 H 6.585802 4.512556 2.588095 2.256526 3.704497 42 H 8.827939 4.507057 2.584959 5.983988 6.025381 43 H 7.278146 2.555346 4.507364 5.757015 5.377799 44 H 4.105837 2.295229 6.118575 3.357970 2.080315 45 H 3.526850 3.832188 6.739248 2.715680 2.044150 46 H 4.207855 4.675081 5.556790 2.570020 5.122945 47 H 3.480994 4.404512 6.601880 3.911972 5.939083 48 H 4.616960 3.535663 4.887084 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447662 6.414605 0.000000 9 N 9.190190 11.290159 7.630519 0.000000 10 C 1.319282 1.359562 5.732024 9.979191 0.000000 11 C 2.202630 1.318566 5.645627 11.345970 2.086793 12 C 2.430019 3.601009 3.344902 10.006716 3.469656 13 C 3.282665 4.356648 2.974069 10.027444 4.252447 14 C 4.606998 5.853981 2.479454 10.053551 5.703581 15 C 5.700236 6.844386 3.167956 10.355533 6.711070 16 C 4.724341 6.414002 1.300721 8.886790 5.983586 17 C 6.065123 8.057247 2.307928 7.753767 7.382699 18 C 5.265428 7.373969 1.381142 6.861435 6.570157 19 C 8.260954 10.415270 6.489955 1.157538 9.132982 20 C 5.649298 7.878222 2.466404 5.387166 6.875795 21 C 6.560155 8.810365 3.730928 4.830874 7.750910 22 C 7.282473 9.536651 4.876414 3.507834 8.368218 23 C 7.200789 9.415357 5.083659 2.596174 8.190251 24 C 6.378836 8.546129 4.250991 3.510431 7.362588 25 C 5.547817 7.735206 2.869657 4.834082 6.661038 26 C 3.987749 4.264528 4.440456 11.389591 4.582989 27 C 4.332520 4.299988 5.227953 11.612541 4.652980 28 C 5.402579 4.840032 6.576725 12.943876 5.477674 29 C 6.096983 5.319722 7.230972 14.001160 6.166663 30 C 5.857407 5.287002 6.687476 13.824783 6.113169 31 C 4.870278 4.779167 5.350013 12.580560 5.370574 32 H 2.098774 2.151100 6.358168 9.699307 1.080449 33 H 3.230766 2.148938 6.126418 12.281202 3.148186 34 H 3.150504 4.899662 2.014177 8.194377 4.260274 35 H 5.106708 6.113583 3.321534 10.946372 6.145229 36 H 6.940914 8.957834 3.350043 7.703747 8.247779 37 H 6.925711 9.130295 4.066798 5.637160 8.143810 38 H 8.114098 10.352558 5.836260 3.484154 9.172023 39 H 6.637092 8.692213 4.894428 3.489060 7.496902 40 H 5.131424 7.207560 2.519780 5.651058 6.214322 41 H 4.121589 4.356225 4.998770 10.840695 4.443325 42 H 7.034659 6.027891 8.306538 15.012985 6.976950 43 H 6.654323 5.975681 7.432192 14.712748 6.891126 44 H 3.260157 3.978141 4.038427 10.910293 4.128315 45 H 2.507683 4.192817 2.725444 9.139205 3.744962 46 H 5.566471 6.846304 2.972453 9.619729 6.560271 47 H 6.612984 7.848082 3.467482 10.531990 7.687564 48 H 6.029053 6.828490 4.172812 11.314981 6.890313 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333027 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823534 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956352 2.519633 1.506445 2.483365 17 C 7.213130 4.762216 4.813495 3.913986 4.678850 18 C 6.667166 4.353035 4.272873 3.670876 4.347062 19 C 10.385681 8.933506 8.946996 8.926929 9.259635 20 C 7.386335 5.330576 5.292676 4.938318 5.478914 21 C 8.372716 6.360328 6.527322 6.144205 6.769035 22 C 9.256054 7.441145 7.598467 7.344075 7.883142 23 C 9.257049 7.635326 7.636887 7.540431 7.922625 24 C 8.374762 6.804534 6.617276 6.602956 6.862165 25 C 7.393697 5.607245 5.359706 5.239839 5.551400 26 C 3.205040 2.505160 1.524030 2.531367 3.009601 27 C 3.569667 3.563510 2.535950 3.625587 3.681189 28 C 4.204108 4.693594 3.806596 4.771749 4.692898 29 C 4.523416 5.049162 4.346903 5.122644 5.146819 30 C 4.235860 4.365413 3.842878 4.415225 4.688500 31 C 3.582365 3.090257 2.554042 3.111854 3.648931 32 H 3.129744 4.454817 5.178717 6.607733 7.554657 33 H 1.081590 2.861299 3.526450 4.816834 5.837201 34 H 4.286248 2.623743 1.931510 2.535161 3.104359 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138278 5.720034 5.871752 4.950027 5.679499 37 H 8.608147 6.503350 6.806554 6.303175 7.046141 38 H 10.094329 8.299881 8.557980 8.275948 8.865308 39 H 8.629159 7.271581 6.968786 7.084550 7.205253 40 H 6.840856 5.127849 4.648335 4.614640 4.772324 41 H 3.862406 3.811517 2.736678 3.877045 3.824733 42 H 5.346665 6.093769 5.429759 6.175058 6.117194 43 H 4.899804 5.042317 4.687668 5.084943 5.405494 44 H 2.747933 1.091580 2.187542 2.818089 4.240466 45 H 3.314352 1.091654 2.179216 2.761389 4.184374 46 H 5.982370 4.193080 2.765704 2.163124 1.091755 47 H 6.787215 4.713366 3.502532 2.171118 1.092226 48 H 5.787525 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763763 10.335500 6.785590 27 C 4.890112 7.258677 6.596398 10.621768 7.433172 28 C 6.140460 8.542989 7.946294 11.971169 8.814872 29 C 6.575291 8.973359 8.565770 12.989016 9.583415 30 C 5.852853 8.173779 7.947287 12.763684 9.096320 31 C 4.503860 6.807995 6.584597 11.500509 7.753970 32 H 6.773954 7.998820 7.095082 8.946399 7.191450 33 H 5.693392 7.603801 7.196351 11.290243 8.066539 34 H 2.520433 4.276878 3.260451 7.141401 3.854667 35 H 2.120299 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184769 5.878038 4.636286 2.673148 3.405366 40 H 3.773059 4.023582 2.683426 4.600161 2.149240 41 H 4.929687 7.190511 6.351825 9.893570 7.003712 42 H 7.640946 10.040320 9.644300 14.015373 10.657398 43 H 6.484590 8.710030 8.627452 13.633672 9.850297 44 H 3.350855 5.077157 4.945562 9.820712 6.065264 45 H 2.564659 3.917634 3.498757 8.054200 4.423635 46 H 2.756094 4.794453 4.178840 8.560501 5.074243 47 H 2.696592 4.495727 4.397932 9.428065 5.583094 48 H 3.437421 5.712132 5.401737 10.235169 6.524644 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093790 9.061957 7.971360 6.754727 27 C 8.751028 9.672308 9.444915 8.241363 7.146398 28 C 10.132828 11.058624 10.814646 9.593379 8.518178 29 C 10.859759 11.884551 11.769892 10.607420 9.452313 30 C 10.304332 11.425937 11.472126 10.405692 9.165777 31 C 8.940046 10.082326 10.183050 9.164749 7.896087 32 H 7.982295 8.432863 8.146316 7.365730 6.854273 33 H 9.077829 10.047907 10.109706 9.213158 8.150505 34 H 5.174319 6.057494 5.889044 4.773834 3.597132 35 H 6.796319 8.068479 8.396097 7.547151 6.170819 36 H 2.925987 4.245393 5.259719 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343129 9.149839 8.788602 7.530011 6.536114 42 H 11.939419 12.954797 12.814472 11.632906 10.497717 43 H 11.007512 12.181125 12.313524 11.296706 10.024915 44 H 7.008696 8.169672 8.492687 7.736785 6.502444 45 H 5.355997 6.449636 6.740547 6.029446 4.845824 46 H 6.431657 7.417011 7.286541 6.129608 4.898088 47 H 6.784146 7.936648 8.077195 7.109230 5.797282 48 H 7.829245 8.930225 8.921018 7.809526 6.527327 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554549 5.485325 6.280373 7.059682 7.113794 33 H 3.026878 3.487293 3.855205 3.856300 3.435120 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739971 4.020298 4.968255 5.018360 4.062288 36 H 7.287996 8.332392 9.610022 10.006613 9.160413 37 H 8.325719 9.172177 10.535256 11.145499 10.466503 38 H 10.066371 10.689637 12.075833 12.870027 12.364827 39 H 8.212243 8.300851 9.605828 10.714751 10.652791 40 H 5.947420 6.223837 7.576541 8.563053 8.369563 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019816 45 H 3.456556 4.470872 5.687098 6.109394 5.412456 46 H 3.350326 3.701520 4.811674 5.527906 5.299258 47 H 4.010481 4.736433 5.665494 5.999398 5.443902 48 H 2.669618 3.181066 3.946564 4.291778 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409401 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436317 4.886842 4.869235 0.000000 35 H 2.792341 7.124760 4.744675 3.536192 0.000000 36 H 7.799156 8.818202 8.532617 5.316180 5.198979 37 H 9.084519 8.445294 9.245022 5.701585 6.801166 38 H 11.008115 9.197425 10.888868 7.080191 8.937885 39 H 9.483493 7.405251 9.496125 5.052336 8.091734 40 H 7.155466 6.468717 7.561443 2.809086 5.629088 41 H 3.371488 5.128942 4.060100 3.180577 4.515075 42 H 3.388359 7.822337 4.617696 6.935595 6.025900 43 H 2.133850 7.911381 3.967270 6.558013 4.529554 44 H 2.788525 5.163079 2.713085 3.618783 2.592108 45 H 4.095021 4.590954 3.806557 2.511057 3.091579 46 H 4.293509 7.293230 6.157304 2.655539 3.062373 47 H 4.447099 8.529561 6.765452 3.931338 2.517695 48 H 3.119441 7.773443 5.643893 3.749569 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877231 10.190187 7.484672 5.566165 42 H 11.068924 12.228633 13.944418 11.701682 9.589295 43 H 9.644344 11.083472 13.086461 11.598458 9.273424 44 H 5.964880 7.004250 8.971394 8.267018 6.075213 45 H 4.825016 5.460600 7.270238 6.604247 4.538315 46 H 5.807130 6.867421 8.445333 6.357602 4.010989 47 H 5.388788 6.974136 8.871878 7.525347 5.128726 48 H 6.710645 8.108240 9.922751 8.076018 5.683267 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947206 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530336 6.492394 6.135799 4.755698 4.369866 47 H 4.901908 6.921626 6.028561 4.926376 4.844848 48 H 3.519745 5.195810 4.634681 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925642942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000014 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2346 1314. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 -0.000004283 -0.000002127 2 9 -0.000001176 -0.000001808 -0.000000571 3 9 0.000001978 0.000004326 0.000001507 4 8 0.000000698 0.000001290 0.000000389 5 7 -0.000002740 0.000001009 0.000001418 6 7 -0.000003096 0.000002036 0.000001905 7 7 -0.000004032 0.000003297 0.000002853 8 7 0.000000774 -0.000001281 -0.000000937 9 7 0.000001214 0.000001528 0.000000392 10 6 -0.000003675 0.000003108 0.000002688 11 6 -0.000003542 0.000001757 0.000001994 12 6 -0.000001980 -0.000000311 0.000000468 13 6 -0.000000016 -0.000000001 0.000000023 14 6 0.000000865 -0.000001498 -0.000001010 15 6 0.000002823 -0.000001174 -0.000001470 16 6 0.000000589 -0.000002192 -0.000001282 17 6 -0.000000034 -0.000003863 -0.000001915 18 6 0.000000435 -0.000002255 -0.000001230 19 6 0.000001091 0.000000857 0.000000121 20 6 0.000000568 -0.000001441 -0.000000882 21 6 -0.000000186 -0.000002221 -0.000001003 22 6 -0.000000055 -0.000001450 -0.000000686 23 6 0.000000894 0.000000114 -0.000000224 24 6 0.000001648 0.000000906 -0.000000135 25 6 0.000001517 0.000000116 -0.000000426 26 6 0.000000272 0.000000681 0.000000216 27 6 0.000000964 0.000002253 0.000000841 28 6 0.000001212 0.000002794 0.000001034 29 6 0.000000558 0.000001870 0.000000722 30 6 -0.000000238 0.000000294 0.000000230 31 6 -0.000000310 -0.000000317 -0.000000006 32 1 -0.000004036 0.000004177 0.000003319 33 1 -0.000003457 0.000001304 0.000001732 34 1 0.000000707 0.000000843 0.000000172 35 1 0.000000339 -0.000002488 -0.000001291 36 1 -0.000000261 -0.000004853 -0.000002294 37 1 -0.000000883 -0.000003437 -0.000001420 38 1 -0.000000579 -0.000002086 -0.000000838 39 1 0.000002336 0.000002124 0.000000320 40 1 0.000002036 0.000000754 -0.000000260 41 1 0.000001500 0.000003015 0.000001016 42 1 0.000000739 0.000002365 0.000000918 43 1 -0.000000719 -0.000000508 -0.000000034 44 1 -0.000002572 -0.000001300 0.000000217 45 1 -0.000002192 -0.000000839 0.000000240 46 1 0.000003430 -0.000000204 -0.000001163 47 1 0.000003495 -0.000002241 -0.000002200 48 1 0.000003090 -0.000000768 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004853 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000022 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 6.82D-11 DEPred=-2.03D-12 R=-3.36D+01 Trust test=-3.36D+01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-4.37873858D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 -0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A59 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 -0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12152 0.00000 0.00000 -0.00000 -0.00000 3.12152 D3 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18403 -0.00000 0.00000 -0.00000 -0.00000 1.18402 D6 -0.93946 0.00000 0.00000 -0.00000 -0.00000 -0.93946 D7 -3.03588 -0.00000 0.00000 -0.00000 -0.00000 -3.03588 D8 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.960054D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963174 7.935151 6.652501 2 9 0 -2.032117 10.792588 2.892842 3 9 0 2.331522 9.568303 -0.072469 4 8 0 1.107680 8.410876 4.417645 5 7 0 1.139608 11.153851 5.063909 6 7 0 2.169611 10.877895 5.888358 7 7 0 2.735997 12.511843 4.433115 8 7 0 -0.479092 7.355691 6.488460 9 7 0 3.707061 4.240200 12.055745 10 6 0 3.099850 11.716705 5.474161 11 6 0 1.497562 12.123465 4.200612 12 6 0 -0.086611 10.387379 5.130829 13 6 0 -0.046797 9.169957 4.171860 14 6 0 -1.327764 8.298847 4.358224 15 6 0 -1.293968 7.069439 3.440510 16 6 0 -1.458098 7.853046 5.791280 17 6 0 -2.195138 7.250781 8.028171 18 6 0 -0.874523 7.014097 7.766936 19 6 0 2.935997 4.712672 11.333162 20 6 0 0.108773 6.431314 8.698232 21 6 0 -0.140789 6.387420 10.075635 22 6 0 0.780806 5.822366 10.942782 23 6 0 1.975722 5.298465 10.436282 24 6 0 2.241162 5.346145 9.063897 25 6 0 1.310409 5.910262 8.204083 26 6 0 0.049444 9.668487 2.734893 27 6 0 1.164449 9.370392 1.952907 28 6 0 1.249236 9.868024 0.661421 29 6 0 0.262427 10.663488 0.101318 30 6 0 -0.854615 10.967669 0.872864 31 6 0 -0.938849 10.468376 2.161516 32 1 0 4.072630 11.761338 5.942216 33 1 0 0.829892 12.506551 3.440811 34 1 0 1.008735 8.009109 5.298366 35 1 0 -2.196732 8.914575 4.111030 36 1 0 -2.751938 7.043123 8.929619 37 1 0 -1.053442 6.814233 10.477920 38 1 0 0.587598 5.791360 12.009054 39 1 0 3.170279 4.940219 8.680040 40 1 0 1.505446 5.945620 7.138541 41 1 0 1.961423 8.760568 2.358339 42 1 0 0.373060 11.032150 -0.911273 43 1 0 -1.659540 11.585415 0.492341 44 1 0 -0.930262 11.037346 4.891365 45 1 0 -0.179705 10.045042 6.163227 46 1 0 -0.401049 6.477161 3.649870 47 1 0 -2.177328 6.448402 3.604665 48 1 0 -1.274211 7.375601 2.392149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813195 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668270 4.225625 4.795681 0.000000 5 N 5.451282 3.860555 5.506087 2.818260 0.000000 6 N 5.965663 5.160902 6.105137 3.062168 1.347877 7 N 7.638869 5.297470 5.397065 4.412435 2.188721 8 N 2.556041 5.210818 7.472683 2.814167 4.367558 9 N 9.345574 12.642418 13.318197 9.082505 10.162488 10 C 7.242160 5.818443 5.997588 4.001683 2.080302 11 C 6.591804 3.992509 5.048125 3.739308 1.346685 12 C 4.074741 2.992954 5.795909 2.416925 1.447609 13 C 4.022882 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976946 5.884976 2.438743 3.838876 15 C 3.721907 3.834924 5.632896 2.919274 5.023957 16 C 1.735999 4.167895 7.189359 2.963320 4.262917 17 C 1.717763 6.240399 9.564619 5.028949 5.928013 18 C 2.540231 6.274856 8.846410 4.134957 5.338600 19 C 8.191043 11.527643 12.410922 8.052567 9.166207 20 C 3.985398 7.570117 9.576352 4.820779 6.047585 21 C 4.698849 8.635690 10.918533 6.137255 7.033896 22 C 6.073530 9.870014 11.737654 7.027421 7.944472 23 C 6.757352 10.156360 11.348654 6.831148 7.990434 24 C 6.293083 9.273973 10.065186 5.680230 7.137421 25 C 4.977056 7.951029 9.106330 4.542167 6.114335 26 C 5.237171 2.370959 3.619282 2.352255 2.969693 27 C 6.417426 3.622727 2.345928 2.645530 3.586038 28 C 7.574524 4.074474 1.341556 4.031443 4.587730 29 C 7.795275 3.615827 2.347506 4.941598 5.063319 30 C 6.859037 2.344670 3.606016 4.790957 4.645045 31 C 5.539320 1.354691 4.061545 3.675827 3.635072 32 H 8.040319 6.892394 6.634553 4.726610 3.121391 33 H 6.752777 3.380685 4.819888 4.219706 2.135455 34 H 4.197048 4.772954 5.746888 0.973076 3.156185 35 H 2.829448 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142780 10.642166 6.093054 6.854629 37 H 4.420109 8.620819 11.417249 6.629226 7.276900 38 H 6.774695 10.722897 12.777707 8.047475 8.791819 39 H 7.120378 9.736879 9.936252 5.870927 7.470560 40 H 4.915591 7.350742 8.112022 3.693099 5.618150 41 H 6.585802 4.512556 2.588095 2.256525 3.704496 42 H 8.827940 4.507056 2.584959 5.983988 6.025379 43 H 7.278149 2.555346 4.507364 5.757014 5.377798 44 H 4.105842 2.295231 6.118576 3.357970 2.080315 45 H 3.526857 3.832189 6.739247 2.715679 2.044150 46 H 4.207851 4.675081 5.556789 2.570019 5.122944 47 H 3.480989 4.404513 6.601881 3.911971 5.939083 48 H 4.616957 3.535664 4.887085 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447659 6.414604 0.000000 9 N 9.190180 11.290151 7.630519 0.000000 10 C 1.319282 1.359562 5.732022 9.979182 0.000000 11 C 2.202630 1.318566 5.645625 11.345962 2.086793 12 C 2.430019 3.601009 3.344897 10.006708 3.469656 13 C 3.282663 4.356650 2.974067 10.027442 4.252446 14 C 4.606998 5.853982 2.479454 10.053552 5.703581 15 C 5.700234 6.844388 3.167959 10.355538 6.711069 16 C 4.724342 6.414003 1.300721 8.886791 5.983587 17 C 6.065129 8.057251 2.307928 7.753767 7.382705 18 C 5.265429 7.373969 1.381142 6.861435 6.570158 19 C 8.260946 10.415264 6.489956 1.157538 9.132975 20 C 5.649295 7.878220 2.466404 5.387166 6.875793 21 C 6.560153 8.810362 3.730928 4.830874 7.750909 22 C 7.282470 9.536647 4.876414 3.507834 8.368215 23 C 7.200781 9.415352 5.083659 2.596174 8.190245 24 C 6.378827 8.546123 4.250992 3.510431 7.362580 25 C 5.547809 7.735203 2.869658 4.834082 6.661032 26 C 3.987745 4.264528 4.440455 11.389589 4.582986 27 C 4.332515 4.299989 5.227952 11.612540 4.652976 28 C 5.402573 4.840032 6.576725 12.943875 5.477669 29 C 6.096978 5.319721 7.230972 14.001159 6.166658 30 C 5.857404 5.286999 6.687475 13.824780 6.113164 31 C 4.870275 4.779165 5.350012 12.580558 5.370571 32 H 2.098774 2.151100 6.358166 9.699298 1.080449 33 H 3.230766 2.148938 6.126415 12.281195 3.148186 34 H 3.150501 4.899664 2.014177 8.194376 4.260274 35 H 5.106708 6.113583 3.321533 10.946372 6.145229 36 H 6.940922 8.957839 3.350043 7.703747 8.247787 37 H 6.925712 9.130293 4.066798 5.637160 8.143811 38 H 8.114095 10.352554 5.836259 3.484154 9.172021 39 H 6.637080 8.692207 4.894429 3.489060 7.496892 40 H 5.131415 7.207556 2.519781 5.651058 6.214315 41 H 4.121583 4.356228 4.998769 10.840695 4.443321 42 H 7.034654 6.027889 8.306537 15.012984 6.976944 43 H 6.654320 5.975677 7.432191 14.712746 6.891121 44 H 3.260158 3.978140 4.038422 10.910284 4.128315 45 H 2.507685 4.192817 2.725439 9.139196 3.744963 46 H 5.566469 6.846307 2.972457 9.619735 6.560270 47 H 6.612982 7.848083 3.467485 10.531996 7.687564 48 H 6.029051 6.828492 4.172814 11.314986 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823536 3.914539 2.549997 1.534531 0.000000 16 C 5.431632 2.956352 2.519633 1.506445 2.483365 17 C 7.213133 4.762218 4.813496 3.913986 4.678849 18 C 6.667165 4.353033 4.272872 3.670876 4.347064 19 C 10.385674 8.933499 8.946994 8.926930 9.259639 20 C 7.386332 5.330571 5.292675 4.938318 5.478917 21 C 8.372712 6.360324 6.527320 6.144205 6.769037 22 C 9.256049 7.441139 7.598466 7.344075 7.883145 23 C 9.257043 7.635319 7.636885 7.540431 7.922629 24 C 8.374756 6.804527 6.617274 6.602957 6.862170 25 C 7.393692 5.607239 5.359705 5.239840 5.551405 26 C 3.205042 2.505160 1.524030 2.531367 3.009601 27 C 3.569671 3.563509 2.535950 3.625587 3.681190 28 C 4.204112 4.693594 3.806596 4.771750 4.692898 29 C 4.523417 5.049163 4.346903 5.122644 5.146820 30 C 4.235860 4.365414 3.842879 4.415226 4.688500 31 C 3.582365 3.090258 2.554043 3.111855 3.648932 32 H 3.129744 4.454817 5.178715 6.607733 7.554656 33 H 1.081590 2.861299 3.526454 4.816835 5.837205 34 H 4.286250 2.623742 1.931510 2.535162 3.104360 35 H 4.894161 2.767988 2.165905 1.093312 2.160812 36 H 8.138282 5.720037 5.871753 4.950027 5.679497 37 H 8.608144 6.503346 6.806552 6.303174 7.046142 38 H 10.094323 8.299876 8.557978 8.275948 8.865311 39 H 8.629153 7.271574 6.968784 7.084551 7.205259 40 H 6.840852 5.127843 4.648333 4.614642 4.772329 41 H 3.862411 3.811517 2.736678 3.877045 3.824733 42 H 5.346666 6.093769 5.429759 6.175059 6.117195 43 H 4.899803 5.042318 4.687669 5.084944 5.405495 44 H 2.747931 1.091580 2.187542 2.818089 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982373 4.193079 2.765703 2.163124 1.091755 47 H 6.787217 4.713366 3.502532 2.171119 1.092226 48 H 5.787528 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237166 5.763763 10.335499 6.785589 27 C 4.890112 7.258678 6.596398 10.621767 7.433171 28 C 6.140460 8.542989 7.946294 11.971168 8.814871 29 C 6.575292 8.973360 8.565770 12.989015 9.583414 30 C 5.852853 8.173780 7.947287 12.763682 9.096319 31 C 4.503861 6.807997 6.584597 11.500507 7.753969 32 H 6.773956 7.998828 7.095084 8.946391 7.191449 33 H 5.693392 7.603801 7.196349 11.290237 8.066535 34 H 2.520434 4.276880 3.260452 7.141401 3.854667 35 H 2.120298 4.255844 4.327321 9.806126 5.703013 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737757 2.724222 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671212 3.405930 39 H 6.184770 5.878038 4.636286 2.673148 3.405366 40 H 3.773060 4.023582 2.683426 4.600162 2.149240 41 H 4.929687 7.190511 6.351825 9.893569 7.003712 42 H 7.640947 10.040321 9.644300 14.015372 10.657398 43 H 6.484590 8.710031 8.627452 13.633670 9.850296 44 H 3.350854 5.077158 4.945558 9.820703 6.065258 45 H 2.564660 3.917637 3.498754 8.054191 4.423629 46 H 2.756094 4.794452 4.178841 8.560507 5.074247 47 H 2.696591 4.495724 4.397933 9.428071 5.583097 48 H 3.437421 5.712130 5.401739 10.235173 6.524646 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042890 9.093788 9.061955 7.971359 6.754726 27 C 8.751027 9.672307 9.444914 8.241363 7.146397 28 C 10.132828 11.058624 10.814645 9.593378 8.518178 29 C 10.859758 11.884550 11.769891 10.607420 9.452312 30 C 10.304331 11.425936 11.472125 10.405691 9.165777 31 C 8.940044 10.082324 10.183048 9.164747 7.896086 32 H 7.982296 8.432861 8.146310 7.365722 6.854268 33 H 9.077824 10.047901 10.109701 9.213153 8.150502 34 H 5.174320 6.057494 5.889043 4.773833 3.597131 35 H 6.796318 8.068478 8.396097 7.547151 6.170820 36 H 2.925987 4.245393 5.259719 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343128 9.149839 8.788602 7.530010 6.536114 42 H 11.939418 12.954796 12.814471 11.632905 10.497717 43 H 11.007510 12.181122 12.313522 11.296705 10.024914 44 H 7.008690 8.169664 8.492679 7.736777 6.502437 45 H 5.355992 6.449629 6.740538 6.029437 4.845816 46 H 6.431660 7.417015 7.286546 6.129615 4.898093 47 H 6.784148 7.936652 8.077201 7.109236 5.797288 48 H 7.829247 8.930228 8.921022 7.809531 6.527331 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554545 5.485319 6.280365 7.059675 7.113789 33 H 3.026884 3.487302 3.855214 3.856307 3.435123 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287997 8.332393 9.610023 10.006614 9.160415 37 H 8.325718 9.172176 10.535255 11.145498 10.466502 38 H 10.066370 10.689637 12.075833 12.870025 12.364825 39 H 8.212241 8.300850 9.605827 10.714751 10.652790 40 H 5.947419 6.223837 7.576541 8.563053 8.369563 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350326 3.701520 4.811674 5.527906 5.299259 47 H 4.010482 4.736433 5.665495 5.999399 5.443903 48 H 2.669619 3.181067 3.946565 4.291779 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409397 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886841 4.869238 0.000000 35 H 2.792342 7.124760 4.744675 3.536193 0.000000 36 H 7.799158 8.818212 8.532618 5.316182 5.198979 37 H 9.084518 8.445298 9.245016 5.701585 6.801164 38 H 11.008113 9.197424 10.888861 7.080191 8.937884 39 H 9.483492 7.405240 9.496121 5.052334 8.091735 40 H 7.155465 6.468709 7.561442 2.809084 5.629089 41 H 3.371487 5.128936 4.060110 3.180576 4.515075 42 H 3.388359 7.822330 4.617703 6.935595 6.025901 43 H 2.133850 7.911376 3.967271 6.558013 4.529555 44 H 2.788526 5.163079 2.713082 3.618782 2.592108 45 H 4.095022 4.590955 3.806556 2.511055 3.091580 46 H 4.293509 7.293228 6.157309 2.655540 3.062373 47 H 4.447100 8.529561 6.765455 3.931339 2.517696 48 H 3.119442 7.773441 5.643899 3.749570 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267231 8.877230 10.190187 7.484672 5.566164 42 H 11.068925 12.228632 13.944417 11.701681 9.589296 43 H 9.644346 11.083470 13.086458 11.598457 9.273424 44 H 5.964881 7.004244 8.971386 8.267010 6.075208 45 H 4.825020 5.460596 7.270231 6.604238 4.538307 46 H 5.807129 6.867423 8.445337 6.357609 4.010996 47 H 5.388785 6.974137 8.871882 7.525354 5.128732 48 H 6.710643 8.108241 9.922753 8.076024 5.683272 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947208 4.492621 0.000000 45 H 4.550986 7.164390 6.059836 1.779224 0.000000 46 H 3.530336 6.492395 6.135800 4.755697 4.369866 47 H 4.901908 6.921627 6.028562 4.926375 4.844849 48 H 3.519746 5.195811 4.634682 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926012934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000008 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3589 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3112. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1715 1446. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 -0.000004214 -0.000002105 2 9 -0.000001147 -0.000001840 -0.000000542 3 9 0.000001984 0.000004339 0.000001514 4 8 0.000000737 0.000001284 0.000000445 5 7 -0.000002687 0.000001141 0.000001397 6 7 -0.000003155 0.000002087 0.000001897 7 7 -0.000003973 0.000003175 0.000002660 8 7 0.000000715 -0.000001383 -0.000000970 9 7 0.000001171 0.000001499 0.000000339 10 6 -0.000003735 0.000003188 0.000002925 11 6 -0.000003606 0.000001626 0.000001992 12 6 -0.000001929 -0.000000317 0.000000450 13 6 -0.000000029 0.000000023 -0.000000037 14 6 0.000000847 -0.000001564 -0.000001010 15 6 0.000002861 -0.000001152 -0.000001466 16 6 0.000000596 -0.000002202 -0.000001255 17 6 -0.000000003 -0.000003834 -0.000001902 18 6 0.000000464 -0.000002256 -0.000001214 19 6 0.000001283 0.000000798 0.000000322 20 6 0.000000593 -0.000001443 -0.000000881 21 6 -0.000000167 -0.000002207 -0.000001093 22 6 -0.000000156 -0.000001406 -0.000000678 23 6 0.000000810 0.000000140 -0.000000322 24 6 0.000001650 0.000000906 -0.000000230 25 6 0.000001425 0.000000162 -0.000000393 26 6 0.000000224 0.000000683 0.000000224 27 6 0.000000994 0.000002267 0.000000824 28 6 0.000001204 0.000002781 0.000001042 29 6 0.000000567 0.000001874 0.000000708 30 6 -0.000000259 0.000000271 0.000000232 31 6 -0.000000339 -0.000000318 0.000000024 32 1 -0.000004017 0.000004206 0.000003339 33 1 -0.000003432 0.000001291 0.000001712 34 1 0.000000701 0.000000846 0.000000194 35 1 0.000000332 -0.000002468 -0.000001311 36 1 -0.000000268 -0.000004841 -0.000002291 37 1 -0.000000874 -0.000003437 -0.000001413 38 1 -0.000000560 -0.000002097 -0.000000813 39 1 0.000002346 0.000002103 0.000000336 40 1 0.000002039 0.000000750 -0.000000255 41 1 0.000001511 0.000003036 0.000001008 42 1 0.000000735 0.000002358 0.000000917 43 1 -0.000000717 -0.000000525 -0.000000043 44 1 -0.000002595 -0.000001278 0.000000188 45 1 -0.000002177 -0.000000850 0.000000237 46 1 0.000003408 -0.000000196 -0.000001169 47 1 0.000003483 -0.000002246 -0.000002197 48 1 0.000003095 -0.000000761 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004841 RMS 0.000001836 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 0.000000070 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 Trust test= 0.00D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.20024430D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.966416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.935240 6.652537 2 9 0 -2.032134 10.792556 2.892810 3 9 0 2.331542 9.568297 -0.072457 4 8 0 1.107690 8.410919 4.417670 5 7 0 1.139578 11.153892 5.063904 6 7 0 2.169551 10.877978 5.888404 7 7 0 2.735986 12.511858 4.433106 8 7 0 -0.479087 7.355687 6.488464 9 7 0 3.707043 4.240085 12.055703 10 6 0 3.099802 11.716774 5.474205 11 6 0 1.497561 12.123466 4.200575 12 6 0 -0.086638 10.387413 5.130813 13 6 0 -0.046797 9.169977 4.171863 14 6 0 -1.327753 8.298850 4.358232 15 6 0 -1.293934 7.069431 3.440534 16 6 0 -1.458087 7.853068 5.791293 17 6 0 -2.195112 7.250860 8.028204 18 6 0 -0.874509 7.014124 7.766951 19 6 0 2.935985 4.712583 11.333131 20 6 0 0.108780 6.431313 8.698235 21 6 0 -0.140769 6.387421 10.075641 22 6 0 0.780820 5.822340 10.942777 23 6 0 1.975717 5.298406 10.436262 24 6 0 2.241143 5.346084 9.063875 25 6 0 1.310397 5.910230 8.204072 26 6 0 0.049445 9.668485 2.734889 27 6 0 1.164459 9.370396 1.952915 28 6 0 1.249246 9.868011 0.661422 29 6 0 0.262429 10.663452 0.101302 30 6 0 -0.854623 10.967627 0.872836 31 6 0 -0.938857 10.468350 2.161495 32 1 0 4.072564 11.761433 5.942296 33 1 0 0.829919 12.506513 3.440730 34 1 0 1.008736 8.009143 5.298387 35 1 0 -2.196729 8.914563 4.111024 36 1 0 -2.751906 7.043233 8.929663 37 1 0 -1.053406 6.814257 10.477936 38 1 0 0.587622 5.791334 12.009051 39 1 0 3.170245 4.940133 8.680007 40 1 0 1.505423 5.945585 7.138528 41 1 0 1.961441 8.760591 2.358360 42 1 0 0.373063 11.032102 -0.911294 43 1 0 -1.659555 11.585354 0.492299 44 1 0 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6.240388 9.564613 5.028935 5.927975 18 C 2.540230 6.274862 8.846405 4.134952 5.338604 19 C 8.191044 11.527675 12.410913 8.052574 9.166283 20 C 3.985398 7.570133 9.576345 4.820778 6.047616 21 C 4.698850 8.635713 10.918525 6.137249 7.033921 22 C 6.073531 9.870042 11.737645 7.027418 7.944514 23 C 6.757353 10.156388 11.348646 6.831153 7.990499 24 C 6.293083 9.273996 10.065179 5.680242 7.137496 25 C 4.977055 7.951045 9.106324 4.542177 6.114395 26 C 5.237155 2.370959 3.619282 2.352256 2.969703 27 C 6.417416 3.622727 2.345928 2.645532 3.586047 28 C 7.574516 4.074474 1.341556 4.031446 4.587741 29 C 7.795264 3.615827 2.347506 4.941600 5.063333 30 C 6.859021 2.344670 3.606016 4.790958 4.645060 31 C 5.539300 1.354690 4.061545 3.675828 3.635085 32 H 8.040235 6.892418 6.634625 4.726617 3.121391 33 H 6.752745 3.380712 4.819799 4.219652 2.135455 34 H 4.197025 4.772952 5.746890 0.973076 3.156192 35 H 2.829444 2.244548 6.199526 3.356616 4.129590 36 H 2.454710 7.142764 10.642159 6.093038 6.854579 37 H 4.420111 8.620842 11.417242 6.629215 7.276906 38 H 6.774696 10.722928 12.777697 8.047469 8.791857 39 H 7.120377 9.736901 9.936245 5.870946 7.470650 40 H 4.915588 7.350753 8.112018 3.693120 5.618218 41 H 6.585795 4.512556 2.588095 2.256529 3.704500 42 H 8.827931 4.507057 2.584959 5.983990 6.025394 43 H 7.278132 2.555347 4.507364 5.757015 5.377814 44 H 4.105796 2.295225 6.118568 3.357969 2.080317 45 H 3.526786 3.832180 6.739251 2.715682 2.044147 46 H 4.207885 4.675076 5.556790 2.570024 5.122943 47 H 3.481045 4.404506 6.601880 3.911975 5.939083 48 H 4.616988 3.535657 4.887084 3.293609 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447683 6.414615 0.000000 9 N 9.190271 11.290224 7.630518 0.000000 10 C 1.319282 1.359562 5.732036 9.979265 0.000000 11 C 2.202629 1.318567 5.645642 11.346036 2.086793 12 C 2.430017 3.601009 3.344935 10.006785 3.469656 13 C 3.282679 4.356639 2.974081 10.027466 4.252453 14 C 4.607002 5.853975 2.479451 10.053547 5.703581 15 C 5.700248 6.844375 3.167932 10.355487 6.711075 16 C 4.724327 6.413989 1.300721 8.886790 5.983570 17 C 6.065064 8.057205 2.307928 7.753769 7.382642 18 C 5.265416 7.373960 1.381142 6.861436 6.570140 19 C 8.261027 10.415327 6.489955 1.157538 9.133047 20 C 5.649315 7.878234 2.466403 5.387167 6.875804 21 C 6.560155 8.810372 3.730930 4.830875 7.750903 22 C 7.282495 9.536674 4.876415 3.507836 8.368232 23 C 7.200847 9.415401 5.083658 2.596174 8.190300 24 C 6.378918 8.546181 4.250988 3.510431 7.362656 25 C 5.547881 7.735243 2.869653 4.834083 6.661088 26 C 3.987779 4.264530 4.440462 11.389606 4.583013 27 C 4.332562 4.299980 5.227954 11.612543 4.653012 28 C 5.402623 4.840034 6.576725 12.943877 5.477714 29 C 6.097023 5.319739 7.230974 14.001168 6.166705 30 C 5.857439 5.287026 6.687481 13.824801 6.113206 31 C 4.870303 4.779186 5.350021 12.580582 5.370603 32 H 2.098775 2.151100 6.358177 9.699383 1.080449 33 H 3.230766 2.148938 6.126433 12.281264 3.148186 34 H 3.150528 4.899648 2.014176 8.194387 4.260281 35 H 5.106709 6.113587 3.321536 10.946377 6.145232 36 H 6.940840 8.957781 3.350043 7.703751 8.247706 37 H 6.925683 9.130286 4.066802 5.637160 8.143778 38 H 8.114109 10.352577 5.836262 3.484155 9.172028 39 H 6.637201 8.692282 4.894424 3.489060 7.496998 40 H 5.131509 7.207603 2.519772 5.651059 6.214389 41 H 4.121632 4.356202 4.998769 10.840690 4.443351 42 H 7.034701 6.027910 8.306539 15.012992 6.976996 43 H 6.654351 5.975714 7.432198 14.712772 6.891163 44 H 3.260151 3.978149 4.038467 10.910372 4.128315 45 H 2.507670 4.192816 2.725487 9.139289 3.744954 46 H 5.566487 6.846286 2.972422 9.619669 6.560274 47 H 6.612991 7.848073 3.467452 10.531928 7.687566 48 H 6.029072 6.828483 4.172792 11.314935 6.890325 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333011 1.550266 0.000000 14 C 4.757619 2.549382 1.560270 0.000000 15 C 5.823519 3.914539 2.549997 1.534530 0.000000 16 C 5.431623 2.956351 2.519631 1.506444 2.483365 17 C 7.213103 4.762195 4.813484 3.913986 4.678862 18 C 6.667167 4.353050 4.272875 3.670874 4.347052 19 C 10.385740 8.933571 8.947017 8.926926 9.259592 20 C 7.386356 5.330611 5.292686 4.938315 5.478889 21 C 8.372737 6.360361 6.527330 6.144206 6.769016 22 C 9.256089 7.441189 7.598480 7.344074 7.883114 23 C 9.257098 7.635384 7.636905 7.540427 7.922585 24 C 8.374813 6.804597 6.617296 6.602949 6.862118 25 C 7.393735 5.607298 5.359723 5.239831 5.551359 26 C 3.205028 2.505160 1.524030 2.531366 3.009599 27 C 3.569639 3.563510 2.535950 3.625587 3.681189 28 C 4.204086 4.693593 3.806596 4.771750 4.692897 29 C 4.523409 5.049161 4.346902 5.122643 5.146817 30 C 4.235868 4.365412 3.842877 4.415224 4.688496 31 C 3.582372 3.090256 2.554041 3.111852 3.648928 32 H 3.129744 4.454817 5.178727 6.607735 7.554667 33 H 1.081590 2.861301 3.526423 4.816823 5.837175 34 H 4.286232 2.623755 1.931512 2.535153 3.104346 35 H 4.894165 2.767985 2.165904 1.093312 2.160812 36 H 8.138243 5.720004 5.871738 4.950027 5.679516 37 H 8.608158 6.503369 6.806558 6.303179 7.046134 38 H 10.094363 8.299923 8.557992 8.275949 8.865284 39 H 8.629221 7.271652 6.968809 7.084540 7.205199 40 H 6.840895 5.127906 4.648354 4.614629 4.772274 41 H 3.862366 3.811518 2.736679 3.877047 3.824734 42 H 5.346660 6.093768 5.429758 6.175058 6.117192 43 H 4.899822 5.042315 4.687667 5.084942 5.405490 44 H 2.747946 1.091580 2.187543 2.818094 4.240468 45 H 3.314355 1.091654 2.179216 2.761385 4.184371 46 H 5.982347 4.193081 2.765704 2.163124 1.091754 47 H 6.787203 4.713365 3.502533 2.171118 1.092227 48 H 5.787510 4.240467 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610109 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229633 0.000000 21 C 4.715833 3.026194 2.502235 3.721932 1.400517 22 C 5.972801 4.403587 3.774432 2.455335 2.420837 23 C 6.316094 5.196790 4.265290 1.438637 2.790998 24 C 5.538869 4.937727 3.764526 2.456349 2.420410 25 C 4.154591 3.757234 2.486658 3.723964 1.399860 26 C 3.861347 6.237157 5.763763 10.335514 6.785595 27 C 4.890111 7.258670 6.596395 10.621770 7.433170 28 C 6.140458 8.542983 7.946291 11.971169 8.814869 29 C 6.575290 8.973353 8.565769 12.989024 9.583417 30 C 5.852851 8.173772 7.947289 12.763700 9.096327 31 C 4.503858 6.807988 6.584600 11.500529 7.753979 32 H 6.773937 7.998752 7.095057 8.946463 7.191451 33 H 5.693388 7.603790 7.196360 11.290299 8.066564 34 H 2.520423 4.276860 3.260442 7.141410 3.854665 35 H 2.120299 4.255844 4.327324 9.806131 5.703017 36 H 3.489866 1.079702 2.208476 6.600052 2.934541 37 H 4.817418 2.737755 2.724224 4.589513 2.159782 38 H 6.862666 5.071584 4.650640 2.671213 3.405930 39 H 6.184765 5.878040 4.636285 2.673149 3.405366 40 H 3.773053 4.023583 2.683424 4.600162 2.149239 41 H 4.929686 7.190504 6.351820 9.893565 7.003707 42 H 7.640945 10.040315 9.644299 14.015378 10.657399 43 H 6.484588 8.710024 8.627456 13.633694 9.850306 44 H 3.350863 5.077147 4.945587 9.820787 6.065309 45 H 2.564653 3.917603 3.498775 8.054280 4.423682 46 H 2.756093 4.794464 4.178824 8.560445 5.074210 47 H 2.696593 4.495748 4.397919 9.428008 5.583062 48 H 3.437421 5.712142 5.401728 10.235126 6.524621 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790821 2.408247 1.387015 0.000000 26 C 8.042897 9.093798 9.061968 7.971371 6.754735 27 C 8.751025 9.672306 9.444915 8.241365 7.146399 28 C 10.132826 11.058622 10.814645 9.593378 8.518177 29 C 10.859763 11.884556 11.769897 10.607424 9.452314 30 C 10.304343 11.425951 11.472140 10.405702 9.165784 31 C 8.940058 10.082342 10.183066 9.164763 7.896097 32 H 7.982275 8.432865 8.146362 7.365803 6.854325 33 H 9.077861 10.047950 10.109754 9.213200 8.150536 34 H 5.174312 6.057491 5.889050 4.773847 3.597144 35 H 6.796327 8.068487 8.396102 7.547150 6.170817 36 H 2.925986 4.245393 5.259722 5.275307 4.279308 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146543 1.083821 41 H 8.343120 9.149831 8.788596 7.530008 6.536113 42 H 11.939423 12.954801 12.814476 11.632907 10.497717 43 H 11.007527 12.181143 12.313542 11.296719 10.024923 44 H 7.008743 8.169730 8.492755 7.736852 6.502501 45 H 5.356037 6.449691 6.740620 6.029526 4.845894 46 H 6.431628 7.416972 7.286489 6.129549 4.898035 47 H 6.784122 7.936613 8.077143 7.109168 5.797228 48 H 7.829228 8.930199 8.920980 7.809480 6.527287 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823314 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391256 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554581 5.485370 6.280429 7.059738 7.113840 33 H 3.026838 3.487225 3.855137 3.856254 3.435102 34 H 3.200808 3.615168 5.001467 5.883198 5.640055 35 H 2.739971 4.020299 4.968255 5.018361 4.062288 36 H 7.287985 8.332383 9.610015 10.006606 9.160404 37 H 8.325724 9.172174 10.535254 11.145504 10.466515 38 H 10.066380 10.689635 12.075832 12.870034 12.364843 39 H 8.212255 8.300854 9.605827 10.714754 10.652800 40 H 5.947428 6.223840 7.576540 8.563052 8.369565 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735680 3.975052 4.899987 4.950427 4.019808 45 H 3.456556 4.470875 5.687099 6.109393 5.412453 46 H 3.350324 3.701519 4.811673 5.527904 5.299255 47 H 4.010479 4.736432 5.665493 5.999396 5.443898 48 H 2.669615 3.181065 3.946562 4.291775 3.922652 31 32 33 34 35 31 C 0.000000 32 H 6.409435 0.000000 33 H 2.986489 4.162658 0.000000 34 H 4.436317 4.886854 4.869209 0.000000 35 H 2.792340 7.124763 4.744681 3.536187 0.000000 36 H 7.799146 8.818115 8.532601 5.316161 5.198978 37 H 9.084532 8.445244 9.245051 5.701571 6.801179 38 H 11.008132 9.197414 10.888915 7.080185 8.937896 39 H 9.483507 7.405361 9.496171 5.052356 8.091730 40 H 7.155472 6.468792 7.561468 2.809109 5.629080 41 H 3.371488 5.128985 4.060024 3.180578 4.515076 42 H 3.388359 7.822399 4.617652 6.935596 6.025901 43 H 2.133850 7.911426 3.967273 6.558013 4.529553 44 H 2.788519 5.163077 2.713108 3.618795 2.592112 45 H 4.095018 4.590944 3.806567 2.511074 3.091570 46 H 4.293505 7.293240 6.157267 2.655525 3.062373 47 H 4.447095 8.529567 6.765434 3.931324 2.517695 48 H 3.119436 7.773463 5.643861 3.749558 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309650 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289454 4.958237 4.298490 0.000000 40 H 4.747404 4.295793 4.958643 2.481677 0.000000 41 H 8.267223 8.877220 10.190176 7.484673 5.566168 42 H 11.068917 12.228638 13.944425 11.701682 9.589293 43 H 9.644335 11.083489 13.086483 11.598469 9.273427 44 H 5.964861 7.004288 8.971451 8.267090 6.075269 45 H 4.824976 5.460621 7.270288 6.604336 4.538389 46 H 5.807148 6.867404 8.445297 6.357534 4.010928 47 H 5.388817 6.974128 8.871848 7.525274 5.128661 48 H 6.710661 8.108234 9.922728 8.075963 5.683219 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947198 4.492611 0.000000 45 H 4.550993 7.164389 6.059830 1.779224 0.000000 46 H 3.530338 6.492392 6.135796 4.755701 4.369868 47 H 4.901909 6.921624 6.028556 4.926379 4.844844 48 H 3.519746 5.195807 4.634676 4.446656 4.748142 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0921634788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000072 0.000022 -0.000018 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2120. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3130 1475. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000268 -0.000004328 -0.000002106 2 9 -0.000001309 -0.000001742 -0.000000622 3 9 0.000001913 0.000004319 0.000001580 4 8 0.000000693 0.000001372 0.000000222 5 7 -0.000002743 0.000000651 0.000001368 6 7 -0.000003004 0.000001997 0.000002282 7 7 -0.000004284 0.000003482 0.000003290 8 7 0.000001021 -0.000001268 -0.000000623 9 7 0.000001358 0.000001515 0.000000548 10 6 -0.000003617 0.000002990 0.000002044 11 6 -0.000003164 0.000002118 0.000001789 12 6 -0.000002104 -0.000000284 0.000000510 13 6 0.000000057 -0.000000272 0.000000285 14 6 0.000000844 -0.000001357 -0.000001111 15 6 0.000002713 -0.000001217 -0.000001483 16 6 0.000000623 -0.000002146 -0.000001305 17 6 0.000000036 -0.000003906 -0.000001976 18 6 0.000000371 -0.000002204 -0.000001393 19 6 0.000000603 0.000001055 -0.000000377 20 6 0.000000457 -0.000001415 -0.000000856 21 6 -0.000000226 -0.000002191 -0.000000896 22 6 0.000000093 -0.000001528 -0.000000660 23 6 0.000001074 0.000000051 -0.000000036 24 6 0.000001681 0.000000868 0.000000014 25 6 0.000001660 0.000000023 -0.000000483 26 6 0.000000322 0.000000702 0.000000336 27 6 0.000001092 0.000002214 0.000000749 28 6 0.000001269 0.000002871 0.000000864 29 6 0.000000461 0.000001830 0.000000840 30 6 -0.000000134 0.000000314 0.000000130 31 6 -0.000000372 -0.000000150 -0.000000243 32 1 -0.000004134 0.000004117 0.000003300 33 1 -0.000003509 0.000001277 0.000001735 34 1 0.000000676 0.000000821 0.000000149 35 1 0.000000315 -0.000002513 -0.000001257 36 1 -0.000000222 -0.000004844 -0.000002330 37 1 -0.000000856 -0.000003439 -0.000001434 38 1 -0.000000606 -0.000002066 -0.000000866 39 1 0.000002324 0.000002152 0.000000300 40 1 0.000002041 0.000000761 -0.000000243 41 1 0.000001524 0.000002941 0.000001080 42 1 0.000000745 0.000002350 0.000000962 43 1 -0.000000699 -0.000000518 0.000000007 44 1 -0.000002591 -0.000001322 0.000000265 45 1 -0.000002259 -0.000000866 0.000000324 46 1 0.000003526 -0.000000240 -0.000001120 47 1 0.000003540 -0.000002206 -0.000002199 48 1 0.000003069 -0.000000770 -0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004844 RMS 0.000001843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000627 RMS 0.000000121 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 1.36D-11 DEPred=-4.97D-11 R=-2.75D-01 Trust test=-2.75D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.15963438D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45723 0.54277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 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-0.00000 -0.00000 -0.00030 D98 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D100 0.00389 -0.00000 -0.00000 0.00000 -0.00000 0.00389 D101 -3.10787 -0.00000 -0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 -0.00000 0.00000 -0.00000 0.02456 D103 -0.00054 0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 -0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.093052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963159 7.935195 6.652519 2 9 0 -2.032126 10.792572 2.892825 3 9 0 2.331535 9.568301 -0.072461 4 8 0 1.107685 8.410897 4.417657 5 7 0 1.139593 11.153872 5.063906 6 7 0 2.169582 10.877936 5.888378 7 7 0 2.735988 12.511855 4.433111 8 7 0 -0.479089 7.355689 6.488462 9 7 0 3.707051 4.240141 12.055723 10 6 0 3.099825 11.716741 5.474179 11 6 0 1.497557 12.123468 4.200595 12 6 0 -0.086624 10.387395 5.130822 13 6 0 -0.046797 9.169966 4.171862 14 6 0 -1.327759 8.298848 4.358228 15 6 0 -1.293951 7.069435 3.440522 16 6 0 -1.458093 7.853057 5.791287 17 6 0 -2.195125 7.250820 8.028188 18 6 0 -0.874516 7.014111 7.766944 19 6 0 2.935990 4.712626 11.333146 20 6 0 0.108777 6.431314 8.698234 21 6 0 -0.140777 6.387424 10.075639 22 6 0 0.780815 5.822355 10.942780 23 6 0 1.975719 5.298435 10.436272 24 6 0 2.241151 5.346111 9.063886 25 6 0 1.310401 5.910243 8.204077 26 6 0 0.049445 9.668486 2.734892 27 6 0 1.164455 9.370395 1.952912 28 6 0 1.249243 9.868018 0.661423 29 6 0 0.262431 10.663471 0.101311 30 6 0 -0.854617 10.967648 0.872850 31 6 0 -0.938853 10.468363 2.161505 32 1 0 4.072598 11.761387 5.942250 33 1 0 0.829899 12.506536 3.440774 34 1 0 1.008735 8.009125 5.298376 35 1 0 -2.196731 8.914569 4.111027 36 1 0 -2.751922 7.043177 8.929641 37 1 0 -1.053421 6.814251 10.477929 38 1 0 0.587612 5.791351 12.009053 39 1 0 3.170259 4.940170 8.680023 40 1 0 1.505432 5.945598 7.138534 41 1 0 1.961433 8.760580 2.358351 42 1 0 0.373065 11.032127 -0.911283 43 1 0 -1.659546 11.585385 0.492319 44 1 0 -0.930277 11.037356 4.891348 45 1 0 -0.179724 10.045065 6.163222 46 1 0 -0.401029 6.477165 3.649889 47 1 0 -2.177307 6.448392 3.604679 48 1 0 -1.274194 7.375589 2.392159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813183 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668262 4.225624 4.795681 0.000000 5 N 5.451252 3.860561 5.506090 2.818256 0.000000 6 N 5.965624 5.160908 6.105159 3.062177 1.347877 7 N 7.638839 5.297482 5.397061 4.412422 2.188721 8 N 2.556041 5.210825 7.472682 2.814169 4.367571 9 N 9.345574 12.642437 13.318190 9.082509 10.162531 10 C 7.242124 5.818453 5.997606 4.001683 2.080302 11 C 6.591779 3.992519 5.048109 3.739292 1.346685 12 C 4.074715 2.992954 5.795909 2.416924 1.447609 13 C 4.022871 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884976 2.438744 3.838876 15 C 3.721924 3.834922 5.632898 2.919275 5.023956 16 C 1.735999 4.167895 7.189359 2.963319 4.262913 17 C 1.717763 6.240395 9.564616 5.028942 5.927994 18 C 2.540231 6.274860 8.846407 4.134954 5.338602 19 C 8.191043 11.527660 12.410916 8.052571 9.166246 20 C 3.985398 7.570126 9.576348 4.820778 6.047601 21 C 4.698849 8.635702 10.918527 6.137251 7.033906 22 C 6.073531 9.870029 11.737648 7.027419 7.944492 23 C 6.757352 10.156375 11.348649 6.831151 7.990467 24 C 6.293083 9.273987 10.065182 5.680237 7.137461 25 C 4.977056 7.951039 9.106326 4.542173 6.114367 26 C 5.237164 2.370959 3.619282 2.352255 2.969697 27 C 6.417422 3.622727 2.345928 2.645530 3.586041 28 C 7.574521 4.074474 1.341556 4.031444 4.587733 29 C 7.795271 3.615827 2.347506 4.941598 5.063325 30 C 6.859031 2.344670 3.606016 4.790957 4.645052 31 C 5.539311 1.354691 4.061545 3.675828 3.635078 32 H 8.040280 6.892405 6.634582 4.726614 3.121391 33 H 6.752759 3.380696 4.819850 4.219683 2.135455 34 H 4.197037 4.772954 5.746888 0.973076 3.156190 35 H 2.829446 2.244551 6.199526 3.356616 4.129590 36 H 2.454710 7.142774 10.642162 6.093046 6.854604 37 H 4.420111 8.620830 11.417243 6.629219 7.276899 38 H 6.774696 10.722913 12.777699 8.047471 8.791836 39 H 7.120377 9.736893 9.936248 5.870938 7.470609 40 H 4.915589 7.350750 8.112020 3.693111 5.618188 41 H 6.585799 4.512556 2.588095 2.256525 3.704496 42 H 8.827937 4.507056 2.584959 5.983988 6.025385 43 H 7.278142 2.555346 4.507364 5.757014 5.377805 44 H 4.105818 2.295231 6.118573 3.357970 2.080316 45 H 3.526822 3.832187 6.739248 2.715681 2.044149 46 H 4.207868 4.675079 5.556790 2.570020 5.122943 47 H 3.481016 4.404511 6.601882 3.911972 5.939083 48 H 4.616972 3.535661 4.887087 3.293607 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447672 6.414611 0.000000 9 N 9.190228 11.290192 7.630519 0.000000 10 C 1.319282 1.359562 5.732030 9.979228 0.000000 11 C 2.202630 1.318566 5.645634 11.346002 2.086793 12 C 2.430018 3.601009 3.344915 10.006746 3.469656 13 C 3.282671 4.356646 2.974074 10.027454 4.252449 14 C 4.607000 5.853979 2.479453 10.053549 5.703581 15 C 5.700241 6.844383 3.167945 10.355512 6.711072 16 C 4.724336 6.413997 1.300721 8.886790 5.983580 17 C 6.065099 8.057229 2.307928 7.753768 7.382676 18 C 5.265424 7.373966 1.381142 6.861435 6.570151 19 C 8.260989 10.415300 6.489955 1.157538 9.133015 20 C 5.649306 7.878229 2.466404 5.387166 6.875801 21 C 6.560154 8.810366 3.730929 4.830874 7.750907 22 C 7.282483 9.536661 4.876415 3.507835 8.368225 23 C 7.200817 9.415380 5.083658 2.596174 8.190276 24 C 6.378876 8.546158 4.250990 3.510431 7.362624 25 C 5.547849 7.735228 2.869656 4.834082 6.661065 26 C 3.987760 4.264529 4.440458 11.389597 4.582997 27 C 4.332534 4.299985 5.227953 11.612541 4.652990 28 C 5.402593 4.840032 6.576725 12.943875 5.477687 29 C 6.096997 5.319728 7.230973 14.001163 6.166677 30 C 5.857418 5.287010 6.687479 13.824791 6.113181 31 C 4.870287 4.779174 5.350017 12.580570 5.370584 32 H 2.098775 2.151100 6.358173 9.699346 1.080449 33 H 3.230766 2.148938 6.126424 12.281231 3.148186 34 H 3.150515 4.899660 2.014176 8.194382 4.260279 35 H 5.106709 6.113585 3.321535 10.946375 6.145230 36 H 6.940883 8.957810 3.350043 7.703749 8.247748 37 H 6.925696 9.130287 4.066799 5.637160 8.143793 38 H 8.114102 10.352565 5.836260 3.484154 9.172025 39 H 6.637145 8.692253 4.894427 3.489060 7.496953 40 H 5.131467 7.207587 2.519777 5.651058 6.214359 41 H 4.121603 4.356217 4.998768 10.840691 4.443333 42 H 7.034673 6.027897 8.306538 15.012987 6.976965 43 H 6.654333 5.975692 7.432195 14.712759 6.891139 44 H 3.260155 3.978143 4.038442 10.910327 4.128315 45 H 2.507679 4.192817 2.725462 9.139242 3.744960 46 H 5.566477 6.846298 2.972440 9.619702 6.560272 47 H 6.612986 7.848079 3.467468 10.531961 7.687565 48 H 6.029061 6.828489 4.172803 11.314960 6.890318 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333021 1.550266 0.000000 14 C 4.757623 2.549381 1.560270 0.000000 15 C 5.823529 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956351 2.519632 1.506445 2.483365 17 C 7.213117 4.762206 4.813490 3.913986 4.678855 18 C 6.667166 4.353040 4.272873 3.670875 4.347057 19 C 10.385709 8.933534 8.947005 8.926928 9.259615 20 C 7.386345 5.330590 5.292680 4.938317 5.478903 21 C 8.372722 6.360339 6.527324 6.144205 6.769026 22 C 9.256068 7.441162 7.598472 7.344074 7.883130 23 C 9.257072 7.635350 7.636895 7.540429 7.922607 24 C 8.374789 6.804562 6.617286 6.602953 6.862143 25 C 7.393717 5.607269 5.359715 5.239836 5.551381 26 C 3.205036 2.505160 1.524030 2.531367 3.009601 27 C 3.569657 3.563509 2.535950 3.625588 3.681190 28 C 4.204100 4.693594 3.806596 4.771750 4.692899 29 C 4.523413 5.049162 4.346903 5.122645 5.146820 30 C 4.235863 4.365413 3.842878 4.415226 4.688499 31 C 3.582367 3.090258 2.554043 3.111854 3.648931 32 H 3.129744 4.454817 5.178721 6.607734 7.554661 33 H 1.081590 2.861299 3.526440 4.816830 5.837192 34 H 4.286244 2.623749 1.931511 2.535157 3.104352 35 H 4.894162 2.767986 2.165905 1.093312 2.160812 36 H 8.138261 5.720020 5.871745 4.950027 5.679506 37 H 8.608147 6.503354 6.806553 6.303176 7.046138 38 H 10.094341 8.299897 8.557984 8.275948 8.865298 39 H 8.629193 7.271614 6.968798 7.084546 7.205228 40 H 6.840879 5.127876 4.648345 4.614636 4.772300 41 H 3.862391 3.811517 2.736678 3.877046 3.824734 42 H 5.346663 6.093769 5.429759 6.175059 6.117195 43 H 4.899811 5.042318 4.687669 5.084944 5.405494 44 H 2.747937 1.091580 2.187542 2.818091 4.240466 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982361 4.193079 2.765703 2.163124 1.091755 47 H 6.787211 4.713365 3.502532 2.171118 1.092226 48 H 5.787521 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456349 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237161 5.763763 10.335506 6.785592 27 C 4.890112 7.258674 6.596396 10.621767 7.433170 28 C 6.140459 8.542986 7.946292 11.971168 8.814870 29 C 6.575292 8.973357 8.565769 12.989019 9.583415 30 C 5.852853 8.173777 7.947288 12.763691 9.096323 31 C 4.503860 6.807993 6.584599 11.500519 7.753975 32 H 6.773948 7.998793 7.095073 8.946433 7.191453 33 H 5.693390 7.603794 7.196354 11.290270 8.066550 34 H 2.520429 4.276870 3.260447 7.141406 3.854666 35 H 2.120299 4.255844 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817415 2.737757 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671213 3.405930 39 H 6.184767 5.878039 4.636286 2.673148 3.405366 40 H 3.773057 4.023582 2.683425 4.600162 2.149240 41 H 4.929686 7.190507 6.351821 9.893566 7.003708 42 H 7.640946 10.040319 9.644300 14.015374 10.657398 43 H 6.484590 8.710029 8.627455 13.633682 9.850302 44 H 3.350857 5.077151 4.945570 9.820744 6.065282 45 H 2.564656 3.917619 3.498763 8.054235 4.423654 46 H 2.756093 4.794458 4.178833 8.560476 5.074228 47 H 2.696592 4.495735 4.397926 9.428038 5.583079 48 H 3.437422 5.712136 5.401733 10.235149 6.524634 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093792 9.061961 7.971366 6.754731 27 C 8.751025 9.672305 9.444914 8.241364 7.146398 28 C 10.132825 11.058622 10.814644 9.593378 8.518177 29 C 10.859759 11.884552 11.769893 10.607422 9.452314 30 C 10.304336 11.425943 11.472133 10.405697 9.165781 31 C 8.940051 10.082333 10.183057 9.164756 7.896093 32 H 7.982287 8.432866 8.146341 7.365769 6.854303 33 H 9.077840 10.047924 10.109729 9.213180 8.150522 34 H 5.174315 6.057492 5.889047 4.773841 3.597139 35 H 6.796322 8.068482 8.396099 7.547151 6.170819 36 H 2.925987 4.245393 5.259720 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149833 8.788598 7.530009 6.536113 42 H 11.939419 12.954798 12.814473 11.632906 10.497717 43 H 11.007519 12.181133 12.313532 11.296713 10.024920 44 H 7.008713 8.169694 8.492716 7.736814 6.502469 45 H 5.356012 6.449658 6.740578 6.029482 4.845855 46 H 6.431644 7.416994 7.286517 6.129581 4.898063 47 H 6.784135 7.936632 8.077171 7.109201 5.797256 48 H 7.829238 8.930214 8.921001 7.809505 6.527309 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554561 5.485340 6.280391 7.059700 7.113810 33 H 3.026864 3.487268 3.855180 3.856284 3.435114 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739972 4.020299 4.968256 5.018362 4.062290 36 H 7.287991 8.332388 9.610019 10.006611 9.160411 37 H 8.325719 9.172173 10.535252 11.145500 10.466507 38 H 10.066374 10.689634 12.075830 12.870028 12.364834 39 H 8.212250 8.300853 9.605828 10.714753 10.652796 40 H 5.947425 6.223839 7.576541 8.563054 8.369565 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975055 4.899992 4.950434 4.019815 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350325 3.701520 4.811674 5.527906 5.299257 47 H 4.010481 4.736434 5.665496 5.999400 5.443903 48 H 2.669618 3.181068 3.946566 4.291779 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409413 0.000000 33 H 2.986496 4.162658 0.000000 34 H 4.436317 4.886849 4.869227 0.000000 35 H 2.792342 7.124762 4.744677 3.536190 0.000000 36 H 7.799153 8.818167 8.532607 5.316172 5.198979 37 H 9.084524 8.445271 9.245028 5.701577 6.801171 38 H 11.008122 9.197420 10.888885 7.080188 8.937890 39 H 9.483501 7.405309 9.496152 5.052347 8.091733 40 H 7.155470 6.468758 7.561460 2.809099 5.629085 41 H 3.371488 5.128956 4.060073 3.180576 4.515076 42 H 3.388359 7.822358 4.617681 6.935595 6.025902 43 H 2.133850 7.911396 3.967271 6.558013 4.529555 44 H 2.788524 5.163078 2.713093 3.618788 2.592109 45 H 4.095021 4.590950 3.806560 2.511065 3.091576 46 H 4.293507 7.293234 6.157290 2.655531 3.062373 47 H 4.447099 8.529564 6.765446 3.931331 2.517696 48 H 3.119440 7.773451 5.643883 3.749564 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267226 8.877222 10.190179 7.484673 5.566167 42 H 11.068922 12.228633 13.944420 11.701682 9.589295 43 H 9.644342 11.083479 13.086470 11.598465 9.273427 44 H 5.964869 7.004261 8.971415 8.267051 6.075239 45 H 4.824998 5.460604 7.270256 6.604288 4.538349 46 H 5.807138 6.867414 8.445317 6.357571 4.010961 47 H 5.388800 6.974133 8.871865 7.525312 5.128694 48 H 6.710652 8.108238 9.922741 8.075993 5.683245 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947205 4.492618 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530337 6.492394 6.135798 4.755698 4.369866 47 H 4.901909 6.921627 6.028561 4.926377 4.844846 48 H 3.519748 5.195811 4.634680 4.446657 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923219543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000039 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1283 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2735. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3024 2458. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000036 -0.000004278 -0.000002099 2 9 -0.000001188 -0.000001812 -0.000000522 3 9 0.000001975 0.000004323 0.000001517 4 8 0.000000706 0.000001269 0.000000402 5 7 -0.000002882 0.000000975 0.000001423 6 7 -0.000002956 0.000002008 0.000002002 7 7 -0.000003975 0.000003152 0.000002881 8 7 0.000000776 -0.000001327 -0.000000913 9 7 0.000001233 0.000001491 0.000000408 10 6 -0.000003732 0.000003229 0.000002621 11 6 -0.000003418 0.000001921 0.000001939 12 6 -0.000002108 -0.000000380 0.000000460 13 6 0.000000051 0.000000051 0.000000027 14 6 0.000000869 -0.000001528 -0.000001056 15 6 0.000002880 -0.000001194 -0.000001502 16 6 0.000000637 -0.000002166 -0.000001274 17 6 0.000000010 -0.000003858 -0.000001908 18 6 0.000000408 -0.000002244 -0.000001235 19 6 0.000000925 0.000000994 -0.000000029 20 6 0.000000590 -0.000001453 -0.000000903 21 6 -0.000000166 -0.000002223 -0.000001004 22 6 0.000000074 -0.000001511 -0.000000703 23 6 0.000000920 0.000000085 -0.000000158 24 6 0.000001640 0.000000894 -0.000000022 25 6 0.000001490 0.000000121 -0.000000395 26 6 0.000000250 0.000000661 0.000000244 27 6 0.000000986 0.000002273 0.000000780 28 6 0.000001152 0.000002826 0.000001036 29 6 0.000000583 0.000001838 0.000000768 30 6 -0.000000192 0.000000292 0.000000160 31 6 -0.000000302 -0.000000328 0.000000003 32 1 -0.000004082 0.000004163 0.000003314 33 1 -0.000003492 0.000001287 0.000001720 34 1 0.000000713 0.000000838 0.000000187 35 1 0.000000309 -0.000002463 -0.000001294 36 1 -0.000000260 -0.000004845 -0.000002306 37 1 -0.000000891 -0.000003428 -0.000001419 38 1 -0.000000586 -0.000002073 -0.000000880 39 1 0.000002309 0.000002131 0.000000317 40 1 0.000002035 0.000000751 -0.000000259 41 1 0.000001500 0.000003017 0.000001016 42 1 0.000000732 0.000002361 0.000000929 43 1 -0.000000728 -0.000000509 -0.000000036 44 1 -0.000002546 -0.000001291 0.000000219 45 1 -0.000002169 -0.000000838 0.000000221 46 1 0.000003405 -0.000000194 -0.000001163 47 1 0.000003464 -0.000002251 -0.000002190 48 1 0.000003085 -0.000000756 -0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004845 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000022 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= -4.27D-11 DEPred=-5.09D-11 R= 8.39D-01 Trust test= 8.39D-01 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-4.43468639D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 -0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 -0.00000 0.00000 -0.00000 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0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000004 0.000004 NO Predicted change in Energy=-6.153650D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963156 7.935202 6.652521 2 9 0 -2.032127 10.792569 2.892823 3 9 0 2.331536 9.568305 -0.072460 4 8 0 1.107686 8.410899 4.417658 5 7 0 1.139590 11.153874 5.063906 6 7 0 2.169579 10.877941 5.888379 7 7 0 2.735985 12.511856 4.433109 8 7 0 -0.479088 7.355688 6.488462 9 7 0 3.707048 4.240132 12.055722 10 6 0 3.099822 11.716745 5.474180 11 6 0 1.497555 12.123469 4.200593 12 6 0 -0.086626 10.387396 5.130821 13 6 0 -0.046797 9.169967 4.171862 14 6 0 -1.327757 8.298847 4.358228 15 6 0 -1.293947 7.069432 3.440523 16 6 0 -1.458091 7.853057 5.791287 17 6 0 -2.195122 7.250827 8.028190 18 6 0 -0.874514 7.014113 7.766944 19 6 0 2.935988 4.712619 11.333145 20 6 0 0.108777 6.431314 8.698234 21 6 0 -0.140775 6.387427 10.075639 22 6 0 0.780816 5.822357 10.942781 23 6 0 1.975718 5.298431 10.436271 24 6 0 2.241148 5.346104 9.063885 25 6 0 1.310399 5.910238 8.204076 26 6 0 0.049445 9.668487 2.734891 27 6 0 1.164456 9.370397 1.952912 28 6 0 1.249244 9.868020 0.661423 29 6 0 0.262430 10.663471 0.101310 30 6 0 -0.854618 10.967646 0.872849 31 6 0 -0.938854 10.468362 2.161504 32 1 0 4.072593 11.761392 5.942252 33 1 0 0.829898 12.506534 3.440770 34 1 0 1.008737 8.009126 5.298376 35 1 0 -2.196730 8.914566 4.111025 36 1 0 -2.751919 7.043188 8.929644 37 1 0 -1.053416 6.814259 10.477930 38 1 0 0.587615 5.791355 12.009054 39 1 0 3.170254 4.940158 8.680022 40 1 0 1.505428 5.945589 7.138533 41 1 0 1.961435 8.760583 2.358352 42 1 0 0.373064 11.032127 -0.911283 43 1 0 -1.659548 11.585381 0.492318 44 1 0 -0.930280 11.037356 4.891346 45 1 0 -0.179726 10.045066 6.163221 46 1 0 -0.401024 6.477164 3.649891 47 1 0 -2.177302 6.448389 3.604680 48 1 0 -1.274189 7.375586 2.392160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813179 0.000000 3 F 8.713562 5.416022 0.000000 4 O 4.668261 4.225624 4.795681 0.000000 5 N 5.451246 3.860561 5.506089 2.818256 0.000000 6 N 5.965618 5.160909 6.105161 3.062178 1.347877 7 N 7.638833 5.297483 5.397058 4.412420 2.188721 8 N 2.556041 5.210825 7.472682 2.814170 4.367574 9 N 9.345574 12.642439 13.318193 9.082511 10.162537 10 C 7.242117 5.818454 5.997606 4.001682 2.080302 11 C 6.591774 3.992520 5.048106 3.739290 1.346685 12 C 4.074709 2.992954 5.795909 2.416924 1.447609 13 C 4.022868 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884977 2.438744 3.838875 15 C 3.721928 3.834923 5.632899 2.919275 5.023956 16 C 1.735999 4.167894 7.189359 2.963319 4.262912 17 C 1.717763 6.240392 9.564616 5.028941 5.927990 18 C 2.540231 6.274859 8.846407 4.134955 5.338601 19 C 8.191043 11.527662 12.410918 8.052573 9.166252 20 C 3.985398 7.570126 9.576349 4.820779 6.047602 21 C 4.698849 8.635701 10.918527 6.137251 7.033905 22 C 6.073531 9.870029 11.737648 7.027419 7.944493 23 C 6.757352 10.156377 11.348651 6.831153 7.990472 24 C 6.293083 9.273989 10.065185 5.680241 7.137469 25 C 4.977056 7.951041 9.106329 4.542176 6.114374 26 C 5.237162 2.370959 3.619282 2.352255 2.969697 27 C 6.417421 3.622727 2.345928 2.645530 3.586041 28 C 7.574520 4.074474 1.341556 4.031444 4.587733 29 C 7.795269 3.615827 2.347506 4.941598 5.063325 30 C 6.859028 2.344670 3.606016 4.790957 4.645052 31 C 5.539308 1.354691 4.061545 3.675827 3.635078 32 H 8.040273 6.892405 6.634582 4.726613 3.121391 33 H 6.752754 3.380697 4.819843 4.219680 2.135455 34 H 4.197036 4.772954 5.746888 0.973076 3.156190 35 H 2.829446 2.244551 6.199526 3.356615 4.129590 36 H 2.454710 7.142770 10.642162 6.093045 6.854598 37 H 4.420111 8.620828 11.417242 6.629217 7.276895 38 H 6.774696 10.722912 12.777699 8.047470 8.791835 39 H 7.120377 9.736896 9.936253 5.870943 7.470619 40 H 4.915589 7.350753 8.112025 3.693117 5.618198 41 H 6.585798 4.512556 2.588095 2.256526 3.704496 42 H 8.827935 4.507056 2.584959 5.983988 6.025385 43 H 7.278139 2.555346 4.507364 5.757015 5.377805 44 H 4.105811 2.295230 6.118573 3.357970 2.080316 45 H 3.526816 3.832187 6.739248 2.715681 2.044149 46 H 4.207871 4.675080 5.556792 2.570020 5.122943 47 H 3.481022 4.404511 6.601883 3.911972 5.939083 48 H 4.616975 3.535663 4.887087 3.293606 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447674 6.414612 0.000000 9 N 9.190236 11.290200 7.630518 0.000000 10 C 1.319282 1.359561 5.732032 9.979237 0.000000 11 C 2.202630 1.318567 5.645635 11.346008 2.086793 12 C 2.430018 3.601009 3.344917 10.006751 3.469656 13 C 3.282671 4.356645 2.974075 10.027456 4.252449 14 C 4.607000 5.853978 2.479453 10.053549 5.703581 15 C 5.700241 6.844382 3.167943 10.355508 6.711071 16 C 4.724335 6.413995 1.300721 8.886790 5.983579 17 C 6.065093 8.057224 2.307928 7.753768 7.382670 18 C 5.265423 7.373964 1.381142 6.861435 6.570150 19 C 8.260996 10.415306 6.489955 1.157538 9.133022 20 C 5.649308 7.878230 2.466404 5.387166 6.875802 21 C 6.560152 8.810365 3.730929 4.830874 7.750905 22 C 7.282483 9.536661 4.876415 3.507835 8.368225 23 C 7.200822 9.415385 5.083658 2.596174 8.190282 24 C 6.378886 8.546166 4.250990 3.510431 7.362634 25 C 5.547857 7.735235 2.869656 4.834082 6.661073 26 C 3.987761 4.264528 4.440459 11.389600 4.582997 27 C 4.332535 4.299982 5.227954 11.612543 4.652990 28 C 5.402594 4.840030 6.576726 12.943877 5.477687 29 C 6.096998 5.319726 7.230974 14.001165 6.166677 30 C 5.857420 5.287010 6.687479 13.824793 6.113182 31 C 4.870288 4.779174 5.350017 12.580572 5.370585 32 H 2.098774 2.151100 6.358175 9.699355 1.080449 33 H 3.230766 2.148938 6.126425 12.281237 3.148186 34 H 3.150517 4.899658 2.014177 8.194384 4.260279 35 H 5.106709 6.113585 3.321535 10.946375 6.145231 36 H 6.940876 8.957804 3.350043 7.703748 8.247742 37 H 6.925690 9.130282 4.066799 5.637160 8.143787 38 H 8.114100 10.352563 5.836260 3.484154 9.172023 39 H 6.637159 8.692265 4.894427 3.489060 7.496967 40 H 5.131479 7.207597 2.519777 5.651058 6.214371 41 H 4.121604 4.356213 4.998769 10.840693 4.443332 42 H 7.034675 6.027896 8.306539 15.012990 6.976966 43 H 6.654334 5.975693 7.432196 14.712762 6.891140 44 H 3.260155 3.978144 4.038444 10.910332 4.128315 45 H 2.507678 4.192817 2.725464 9.139247 3.744959 46 H 5.566477 6.846296 2.972437 9.619696 6.560271 47 H 6.612986 7.848078 3.467466 10.531956 7.687564 48 H 6.029061 6.828488 4.172801 11.314956 6.890318 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333020 1.550266 0.000000 14 C 4.757623 2.549382 1.560270 0.000000 15 C 5.823528 3.914539 2.549997 1.534531 0.000000 16 C 5.431627 2.956350 2.519631 1.506445 2.483365 17 C 7.213113 4.762202 4.813488 3.913986 4.678857 18 C 6.667165 4.353040 4.272873 3.670875 4.347057 19 C 10.385715 8.933538 8.947007 8.926927 9.259611 20 C 7.386346 5.330591 5.292681 4.938316 5.478901 21 C 8.372722 6.360339 6.527323 6.144205 6.769025 22 C 9.256069 7.441163 7.598472 7.344074 7.883128 23 C 9.257077 7.635354 7.636896 7.540429 7.922603 24 C 8.374796 6.804568 6.617289 6.602953 6.862139 25 C 7.393723 5.607274 5.359718 5.239836 5.551377 26 C 3.205034 2.505160 1.524030 2.531367 3.009602 27 C 3.569654 3.563509 2.535950 3.625588 3.681191 28 C 4.204097 4.693593 3.806596 4.771750 4.692900 29 C 4.523411 5.049162 4.346903 5.122645 5.146821 30 C 4.235862 4.365413 3.842878 4.415226 4.688500 31 C 3.582367 3.090258 2.554042 3.111854 3.648932 32 H 3.129744 4.454817 5.178721 6.607734 7.554660 33 H 1.081590 2.861300 3.526438 4.816828 5.837190 34 H 4.286243 2.623749 1.931511 2.535157 3.104351 35 H 4.894162 2.767987 2.165905 1.093312 2.160812 36 H 8.138256 5.720015 5.871743 4.950027 5.679509 37 H 8.608143 6.503350 6.806551 6.303176 7.046138 38 H 10.094341 8.299896 8.557983 8.275948 8.865296 39 H 8.629203 7.271622 6.968802 7.084546 7.205223 40 H 6.840888 5.127884 4.648350 4.614636 4.772295 41 H 3.862387 3.811517 2.736678 3.877046 3.824735 42 H 5.346661 6.093769 5.429759 6.175059 6.117196 43 H 4.899811 5.042317 4.687668 5.084944 5.405495 44 H 2.747938 1.091580 2.187542 2.818091 4.240467 45 H 3.314353 1.091654 2.179216 2.761388 4.184372 46 H 5.982360 4.193079 2.765704 2.163124 1.091755 47 H 6.787210 4.713365 3.502533 2.171118 1.092226 48 H 5.787520 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265289 1.438637 2.790997 24 C 5.538870 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861347 6.237160 5.763763 10.335508 6.785593 27 C 4.890112 7.258673 6.596396 10.621770 7.433171 28 C 6.140459 8.542986 7.946293 11.971170 8.814871 29 C 6.575291 8.973356 8.565769 12.989021 9.583416 30 C 5.852852 8.173775 7.947288 12.763693 9.096324 31 C 4.503860 6.807991 6.584599 11.500521 7.753975 32 H 6.773946 7.998787 7.095072 8.946441 7.191454 33 H 5.693388 7.603790 7.196353 11.290275 8.066551 34 H 2.520428 4.276870 3.260447 7.141407 3.854667 35 H 2.120299 4.255843 4.327322 9.806129 5.703016 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817415 2.737757 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671213 3.405930 39 H 6.184767 5.878039 4.636286 2.673148 3.405366 40 H 3.773057 4.023582 2.683425 4.600162 2.149239 41 H 4.929686 7.190507 6.351822 9.893568 7.003709 42 H 7.640946 10.040318 9.644300 14.015377 10.657399 43 H 6.484589 8.710027 8.627454 13.633684 9.850302 44 H 3.350856 5.077146 4.945570 9.820748 6.065283 45 H 2.564655 3.917614 3.498762 8.054239 4.423656 46 H 2.756093 4.794459 4.178832 8.560471 5.074226 47 H 2.696592 4.495739 4.397925 9.428033 5.583077 48 H 3.437422 5.712138 5.401732 10.235146 6.524632 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093793 9.061963 7.971369 6.754734 27 C 8.751025 9.672306 9.444916 8.241367 7.146402 28 C 10.132825 11.058622 10.814646 9.593381 8.518180 29 C 10.859759 11.884552 11.769895 10.607425 9.452316 30 C 10.304336 11.425943 11.472134 10.405700 9.165783 31 C 8.940050 10.082333 10.183059 9.164759 7.896095 32 H 7.982284 8.432866 8.146347 7.365780 6.854311 33 H 9.077839 10.047925 10.109733 9.213187 8.150527 34 H 5.174315 6.057492 5.889049 4.773844 3.597142 35 H 6.796323 8.068483 8.396100 7.547152 6.170819 36 H 2.925987 4.245393 5.259720 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149833 8.788600 7.530012 6.536116 42 H 11.939419 12.954798 12.814475 11.632909 10.497720 43 H 11.007518 12.181133 12.313534 11.296715 10.024922 44 H 7.008713 8.169695 8.492719 7.736820 6.502474 45 H 5.356011 6.449659 6.740582 6.029488 4.845861 46 H 6.431642 7.416991 7.286513 6.129576 4.898059 47 H 6.784134 7.936631 8.077167 7.109195 5.797251 48 H 7.829237 8.930212 8.920998 7.809501 6.527306 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554561 5.485340 6.280392 7.059701 7.113811 33 H 3.026860 3.487263 3.855175 3.856279 3.435111 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062289 36 H 7.287990 8.332387 9.610018 10.006609 9.160408 37 H 8.325717 9.172171 10.535251 11.145498 10.466506 38 H 10.066373 10.689634 12.075830 12.870028 12.364833 39 H 8.212254 8.300858 9.605832 10.714758 10.652801 40 H 5.947429 6.223844 7.576546 8.563058 8.369569 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975055 4.899992 4.950433 4.019814 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350326 3.701521 4.811676 5.527908 5.299259 47 H 4.010482 4.736435 5.665497 5.999400 5.443903 48 H 2.669619 3.181068 3.946566 4.291780 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409414 0.000000 33 H 2.986494 4.162658 0.000000 34 H 4.436317 4.886849 4.869225 0.000000 35 H 2.792341 7.124762 4.744677 3.536190 0.000000 36 H 7.799150 8.818159 8.532603 5.316171 5.198978 37 H 9.084522 8.445264 9.245025 5.701575 6.801171 38 H 11.008122 9.197418 10.888885 7.080187 8.937890 39 H 9.483505 7.405325 9.496160 5.052351 8.091734 40 H 7.155474 6.468770 7.561467 2.809104 5.629085 41 H 3.371487 5.128956 4.060067 3.180576 4.515076 42 H 3.388359 7.822359 4.617676 6.935595 6.025901 43 H 2.133850 7.911398 3.967270 6.558013 4.529555 44 H 2.788524 5.163078 2.713095 3.618789 2.592110 45 H 4.095021 4.590950 3.806561 2.511066 3.091577 46 H 4.293509 7.293233 6.157288 2.655529 3.062373 47 H 4.447099 8.529563 6.765444 3.931329 2.517695 48 H 3.119441 7.773451 5.643881 3.749562 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267226 8.877221 10.190179 7.484678 5.566172 42 H 11.068920 12.228632 13.944419 11.701687 9.589299 43 H 9.644339 11.083477 13.086470 11.598468 9.273430 44 H 5.964864 7.004258 8.971415 8.267058 6.075246 45 H 4.824992 5.460601 7.270256 6.604296 4.538357 46 H 5.807140 6.867413 8.445315 6.357564 4.010954 47 H 5.388805 6.974135 8.871864 7.525305 5.128687 48 H 6.710654 8.108237 9.922740 8.075988 5.683241 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947204 4.492618 0.000000 45 H 4.550989 7.164390 6.059834 1.779224 0.000000 46 H 3.530339 6.492396 6.135800 4.755699 4.369866 47 H 4.901910 6.921628 6.028562 4.926377 4.844846 48 H 3.519747 5.195812 4.634682 4.446658 4.748145 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367026 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923737809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2730. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3024 2458. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000025 -0.000004304 -0.000002125 2 9 -0.000001190 -0.000001798 -0.000000535 3 9 0.000001977 0.000004311 0.000001498 4 8 0.000000701 0.000001288 0.000000392 5 7 -0.000002843 0.000001051 0.000001428 6 7 -0.000002920 0.000001930 0.000001911 7 7 -0.000004088 0.000003216 0.000002947 8 7 0.000000796 -0.000001218 -0.000000861 9 7 0.000001229 0.000001557 0.000000403 10 6 -0.000003717 0.000003183 0.000002647 11 6 -0.000003420 0.000001888 0.000001913 12 6 -0.000002047 -0.000000392 0.000000436 13 6 0.000000035 0.000000034 -0.000000006 14 6 0.000000872 -0.000001502 -0.000001027 15 6 0.000002842 -0.000001178 -0.000001480 16 6 0.000000589 -0.000002206 -0.000001297 17 6 0.000000021 -0.000003925 -0.000001948 18 6 0.000000423 -0.000002263 -0.000001179 19 6 0.000001161 0.000000797 0.000000188 20 6 0.000000581 -0.000001449 -0.000000905 21 6 -0.000000191 -0.000002233 -0.000001076 22 6 -0.000000111 -0.000001447 -0.000000678 23 6 0.000000856 0.000000131 -0.000000249 24 6 0.000001665 0.000000940 -0.000000194 25 6 0.000001430 0.000000169 -0.000000396 26 6 0.000000266 0.000000653 0.000000239 27 6 0.000000962 0.000002247 0.000000801 28 6 0.000001182 0.000002791 0.000001065 29 6 0.000000597 0.000001857 0.000000717 30 6 -0.000000238 0.000000321 0.000000200 31 6 -0.000000298 -0.000000329 0.000000019 32 1 -0.000004051 0.000004150 0.000003311 33 1 -0.000003496 0.000001316 0.000001754 34 1 0.000000702 0.000000839 0.000000195 35 1 0.000000319 -0.000002467 -0.000001299 36 1 -0.000000266 -0.000004865 -0.000002316 37 1 -0.000000888 -0.000003458 -0.000001417 38 1 -0.000000580 -0.000002099 -0.000000825 39 1 0.000002359 0.000002138 0.000000329 40 1 0.000002049 0.000000761 -0.000000252 41 1 0.000001493 0.000003009 0.000001005 42 1 0.000000735 0.000002366 0.000000923 43 1 -0.000000716 -0.000000497 -0.000000032 44 1 -0.000002575 -0.000001264 0.000000209 45 1 -0.000002168 -0.000000851 0.000000248 46 1 0.000003417 -0.000000201 -0.000001162 47 1 0.000003481 -0.000002241 -0.000002191 48 1 0.000003086 -0.000000755 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004865 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000057 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 Trust test= 0.00D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-9.01179031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 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 0.000207 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.668436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963185 7.935120 6.652489 2 9 0 -2.032111 10.792602 2.892850 3 9 0 2.331512 9.568296 -0.072475 4 8 0 1.107676 8.410865 4.417638 5 7 0 1.139620 11.153838 5.063910 6 7 0 2.169625 10.877873 5.888353 7 7 0 2.736010 12.511831 4.433121 8 7 0 -0.479093 7.355697 6.488460 9 7 0 3.707070 4.240236 12.055755 10 6 0 3.099865 11.716682 5.474157 11 6 0 1.497572 12.123458 4.200621 12 6 0 -0.086603 10.387372 5.130833 13 6 0 -0.046797 9.169953 4.171859 14 6 0 -1.327769 8.298849 4.358223 15 6 0 -1.293983 7.069445 3.440503 16 6 0 -1.458103 7.853043 5.791278 17 6 0 -2.195147 7.250753 8.028160 18 6 0 -0.874527 7.014090 7.766932 19 6 0 2.936004 4.712700 11.333170 20 6 0 0.108771 6.431316 8.698231 21 6 0 -0.140799 6.387410 10.075632 22 6 0 0.780799 5.822365 10.942783 23 6 0 1.975726 5.298484 10.436286 24 6 0 2.241175 5.346177 9.063904 25 6 0 1.310419 5.910286 8.204087 26 6 0 0.049442 9.668488 2.734894 27 6 0 1.164443 9.370388 1.952904 28 6 0 1.249230 9.868022 0.661419 29 6 0 0.262425 10.663494 0.101321 30 6 0 -0.854613 10.967681 0.872870 31 6 0 -0.938847 10.468385 2.161521 32 1 0 4.072648 11.761308 5.942208 33 1 0 0.829900 12.506552 3.440825 34 1 0 1.008734 8.009100 5.298360 35 1 0 -2.196735 8.914583 4.111034 36 1 0 -2.751950 7.043082 8.929603 37 1 0 -1.053461 6.814207 10.477913 38 1 0 0.587583 5.791348 12.009053 39 1 0 3.170301 4.940268 8.680051 40 1 0 1.505463 5.945652 7.138547 41 1 0 1.961415 8.760557 2.358332 42 1 0 0.373058 11.032158 -0.911270 43 1 0 -1.659535 11.585432 0.492351 44 1 0 -0.930252 11.037344 4.891375 45 1 0 -0.179695 10.045031 6.163230 46 1 0 -0.401065 6.477163 3.649856 47 1 0 -2.177345 6.448411 3.604660 48 1 0 -1.274231 7.375611 2.392143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813209 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668276 4.225625 4.795679 0.000000 5 N 5.451306 3.860554 5.506088 2.818260 0.000000 6 N 5.965688 5.160901 6.105134 3.062167 1.347877 7 N 7.638893 5.297468 5.397075 4.412441 2.188721 8 N 2.556041 5.210815 7.472681 2.814164 4.367546 9 N 9.345574 12.642410 13.318196 9.082502 10.162460 10 C 7.242186 5.818441 5.997587 4.001685 2.080302 11 C 6.591827 3.992507 5.048134 3.739313 1.346686 12 C 4.074764 2.992956 5.795911 2.416925 1.447609 13 C 4.022891 2.865366 4.881537 1.403364 2.477730 14 C 2.840870 2.976947 5.884974 2.438743 3.838876 15 C 3.721892 3.834925 5.632893 2.919274 5.023957 16 C 1.735999 4.167898 7.189358 2.963321 4.262919 17 C 1.717763 6.240407 9.564619 5.028953 5.928029 18 C 2.540231 6.274857 8.846409 4.134958 5.338599 19 C 8.191043 11.527635 12.410921 8.052565 9.166181 20 C 3.985398 7.570115 9.576351 4.820778 6.047574 21 C 4.698848 8.635690 10.918537 6.137260 7.033895 22 C 6.073530 9.870012 11.737658 7.027425 7.944464 23 C 6.757352 10.156354 11.348654 6.831146 7.990411 24 C 6.293084 9.273965 10.065181 5.680222 7.137388 25 C 4.977057 7.951022 9.106324 4.542158 6.114305 26 C 5.237179 2.370959 3.619282 2.352254 2.969692 27 C 6.417430 3.622727 2.345928 2.645528 3.586038 28 C 7.574528 4.074474 1.341556 4.031442 4.587730 29 C 7.795280 3.615827 2.347507 4.941597 5.063320 30 C 6.859045 2.344670 3.606016 4.790956 4.645045 31 C 5.539329 1.354691 4.061545 3.675827 3.635071 32 H 8.040345 6.892392 6.634551 4.726610 3.121390 33 H 6.752796 3.380682 4.819903 4.219712 2.135455 34 H 4.197055 4.772955 5.746886 0.973076 3.156180 35 H 2.829450 2.244555 6.199525 3.356615 4.129589 36 H 2.454710 7.142790 10.642166 6.093059 6.854649 37 H 4.420108 8.620821 11.417256 6.629236 7.276911 38 H 6.774694 10.722896 12.777713 8.047481 8.791817 39 H 7.120379 9.736868 9.936243 5.870915 7.470515 40 H 4.915592 7.350734 8.112012 3.693082 5.618110 41 H 6.585804 4.512556 2.588095 2.256523 3.704497 42 H 8.827945 4.507056 2.584959 5.983987 6.025380 43 H 7.278158 2.555346 4.507364 5.757014 5.377797 44 H 4.105865 2.295233 6.118579 3.357970 2.080315 45 H 3.526884 3.832192 6.739247 2.715679 2.044150 46 H 4.207838 4.675081 5.556783 2.570018 5.122944 47 H 3.480964 4.404516 6.601878 3.911971 5.939083 48 H 4.616943 3.535663 4.887084 3.293608 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447647 6.414595 0.000000 9 N 9.190148 11.290119 7.630520 0.000000 10 C 1.319282 1.359562 5.732011 9.979147 0.000000 11 C 2.202630 1.318566 5.645615 11.345934 2.086793 12 C 2.430019 3.601009 3.344885 10.006687 3.469656 13 C 3.282662 4.356653 2.974062 10.027435 4.252446 14 C 4.606998 5.853984 2.479455 10.053554 5.703581 15 C 5.700234 6.844392 3.167969 10.355555 6.711070 16 C 4.724345 6.414006 1.300721 8.886791 5.983590 17 C 6.065147 8.057267 2.307928 7.753767 7.382724 18 C 5.265429 7.373970 1.381142 6.861435 6.570159 19 C 8.260916 10.415235 6.489956 1.157538 9.132943 20 C 5.649284 7.878211 2.466405 5.387166 6.875783 21 C 6.560155 8.810363 3.730928 4.830874 7.750912 22 C 7.282463 9.536640 4.876415 3.507835 8.368209 23 C 7.200756 9.415328 5.083660 2.596174 8.190219 24 C 6.378786 8.546087 4.250993 3.510431 7.362539 25 C 5.547773 7.735173 2.869659 4.834082 6.660997 26 C 3.987743 4.264531 4.440452 11.389584 4.582984 27 C 4.332512 4.299996 5.227950 11.612537 4.652975 28 C 5.402570 4.840039 6.576723 12.943873 5.477667 29 C 6.096976 5.319724 7.230970 14.001155 6.166656 30 C 5.857401 5.286999 6.687473 13.824774 6.113161 31 C 4.870273 4.779165 5.350010 12.580551 5.370568 32 H 2.098774 2.151100 6.358156 9.699259 1.080449 33 H 3.230766 2.148938 6.126406 12.281169 3.148186 34 H 3.150495 4.899664 2.014176 8.194373 4.260270 35 H 5.106708 6.113583 3.321532 10.946370 6.145229 36 H 6.940946 8.957861 3.350042 7.703746 8.247812 37 H 6.925730 9.130308 4.066798 5.637160 8.143830 38 H 8.114097 10.352554 5.836260 3.484154 9.172024 39 H 6.637024 8.692157 4.894430 3.489060 7.496834 40 H 5.131364 7.207515 2.519782 5.651058 6.214266 41 H 4.121580 4.356237 4.998767 10.840693 4.443322 42 H 7.034652 6.027893 8.306535 15.012980 6.976943 43 H 6.654318 5.975676 7.432189 14.712739 6.891118 44 H 3.260158 3.978138 4.038409 10.910260 4.128314 45 H 2.507686 4.192817 2.725423 9.139170 3.744964 46 H 5.566468 6.846310 2.972471 9.619759 6.560271 47 H 6.612982 7.848086 3.467496 10.532017 7.687564 48 H 6.029052 6.828497 4.172823 11.315005 6.890314 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333032 1.550266 0.000000 14 C 4.757628 2.549382 1.560270 0.000000 15 C 5.823539 3.914539 2.549997 1.534531 0.000000 16 C 5.431635 2.956353 2.519633 1.506445 2.483365 17 C 7.213147 4.762231 4.813501 3.913986 4.678842 18 C 6.667164 4.353031 4.272872 3.670876 4.347067 19 C 10.385648 8.933478 8.946987 8.926932 9.259656 20 C 7.386322 5.330561 5.292672 4.938319 5.478926 21 C 8.372710 6.360320 6.527321 6.144206 6.769043 22 C 9.256041 7.441131 7.598465 7.344076 7.883154 23 C 9.257021 7.635301 7.636879 7.540433 7.922644 24 C 8.374725 6.804501 6.617264 6.602959 6.862188 25 C 7.393665 5.607215 5.359695 5.239842 5.551422 26 C 3.205045 2.505160 1.524030 2.531367 3.009601 27 C 3.569678 3.563510 2.535949 3.625586 3.681188 28 C 4.204119 4.693595 3.806596 4.771749 4.692896 29 C 4.523422 5.049164 4.346903 5.122644 5.146818 30 C 4.235861 4.365415 3.842879 4.415226 4.688499 31 C 3.582365 3.090259 2.554043 3.111855 3.648932 32 H 3.129744 4.454817 5.178715 6.607733 7.554656 33 H 1.081590 2.861298 3.526457 4.816836 5.837209 34 H 4.286250 2.623738 1.931510 2.535164 3.104366 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138301 5.720053 5.871760 4.950026 5.679488 37 H 8.608154 6.503352 6.806558 6.303175 7.046143 38 H 10.094321 8.299872 8.557980 8.275949 8.865318 39 H 8.629111 7.271541 6.968770 7.084554 7.205282 40 H 6.840816 5.127812 4.648318 4.614644 4.772351 41 H 3.862419 3.811517 2.736677 3.877044 3.824731 42 H 5.346672 6.093771 5.429759 6.175058 6.117193 43 H 4.899803 5.042319 4.687669 5.084945 5.405494 44 H 2.747929 1.091580 2.187543 2.818088 4.240465 45 H 3.314351 1.091653 2.179216 2.761390 4.184374 46 H 5.982376 4.193079 2.765702 2.163124 1.091755 47 H 6.787219 4.713366 3.502533 2.171119 1.092226 48 H 5.787533 4.240470 2.809563 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738378 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420838 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538873 4.937725 3.764527 2.456349 2.420411 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237170 5.763763 10.335494 6.785587 27 C 4.890112 7.258680 6.596398 10.621764 7.433170 28 C 6.140459 8.542991 7.946294 11.971166 8.814870 29 C 6.575292 8.973363 8.565770 12.989011 9.583413 30 C 5.852854 8.173785 7.947287 12.763676 9.096317 31 C 4.503862 6.808002 6.584598 11.500501 7.753967 32 H 6.773959 7.998847 7.095085 8.946357 7.191439 33 H 5.693393 7.603813 7.196347 11.290213 8.066525 34 H 2.520437 4.276886 3.260455 7.141397 3.854667 35 H 2.120298 4.255844 4.327320 9.806124 5.703012 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737756 2.724222 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671213 3.405930 39 H 6.184771 5.878039 4.636287 2.673149 3.405366 40 H 3.773061 4.023583 2.683426 4.600161 2.149240 41 H 4.929685 7.190512 6.351824 9.893568 7.003711 42 H 7.640947 10.040324 9.644300 14.015368 10.657396 43 H 6.484592 8.710037 8.627453 13.633664 9.850294 44 H 3.350854 5.077169 4.945554 9.820681 6.065246 45 H 2.564661 3.917652 3.498751 8.054167 4.423616 46 H 2.756095 4.794446 4.178848 8.560530 5.074261 47 H 2.696590 4.495711 4.397935 9.428090 5.583107 48 H 3.437421 5.712124 5.401742 10.235191 6.524656 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789545 2.426857 1.398632 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093788 9.061951 7.971351 6.754718 27 C 8.751030 9.672309 9.444912 8.241356 7.146391 28 C 10.132830 11.058626 10.814643 9.593372 8.518172 29 C 10.859760 11.884551 11.769888 10.607413 9.452307 30 C 10.304332 11.425935 11.472120 10.405683 9.165770 31 C 8.940045 10.082323 10.183043 9.164739 7.896079 32 H 7.982300 8.432856 8.146282 7.365676 6.854230 33 H 9.077820 10.047892 10.109680 9.213125 8.150478 34 H 5.174325 6.057497 5.889041 4.773824 3.597122 35 H 6.796316 8.068476 8.396095 7.547151 6.170819 36 H 2.925986 4.245392 5.259718 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407018 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146542 1.083821 41 H 8.343132 9.149843 8.788601 7.530004 6.536107 42 H 11.939420 12.954797 12.814468 11.632899 10.497711 43 H 11.007510 12.181121 12.313517 11.296697 10.024908 44 H 7.008683 8.169653 8.492659 7.736751 6.502414 45 H 5.355987 6.449619 6.740516 6.029407 4.845787 46 H 6.431671 7.417030 7.286567 6.129639 4.898116 47 H 6.784152 7.936661 8.077218 7.109260 5.797309 48 H 7.829254 8.930238 8.921038 7.809550 6.527349 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554543 5.485317 6.280362 7.059671 7.113785 33 H 3.026889 3.487313 3.855227 3.856317 3.435128 34 H 3.200807 3.615166 5.001465 5.883197 5.640055 35 H 2.739972 4.020299 4.968256 5.018362 4.062291 36 H 7.288003 8.332396 9.610026 10.006619 9.160421 37 H 8.325723 9.172183 10.535261 11.145503 10.466505 38 H 10.066372 10.689641 12.075837 12.870028 12.364826 39 H 8.212230 8.300840 9.605818 10.714741 10.652780 40 H 5.947408 6.223825 7.576531 8.563044 8.369554 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899998 4.950441 4.019821 45 H 3.456556 4.470872 5.687098 6.109395 5.412459 46 H 3.350324 3.701515 4.811669 5.527901 5.299255 47 H 4.010482 4.736432 5.665494 5.999399 5.443904 48 H 2.669620 3.181068 3.946565 4.291777 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409394 0.000000 33 H 2.986505 4.162658 0.000000 34 H 4.436317 4.886837 4.869239 0.000000 35 H 2.792344 7.124760 4.744674 3.536194 0.000000 36 H 7.799165 8.818238 8.532634 5.316188 5.198980 37 H 9.084521 8.445319 9.245022 5.701595 6.801161 38 H 11.008113 9.197429 10.888857 7.080197 8.937881 39 H 9.483481 7.405174 9.496085 5.052320 8.091735 40 H 7.155456 6.468656 7.561411 2.809065 5.629090 41 H 3.371487 5.128935 4.060122 3.180574 4.515074 42 H 3.388359 7.822326 4.617713 6.935594 6.025902 43 H 2.133850 7.911372 3.967272 6.558013 4.529557 44 H 2.788529 5.163079 2.713080 3.618778 2.592108 45 H 4.095024 4.590956 3.806554 2.511051 3.091581 46 H 4.293507 7.293228 6.157313 2.655547 3.062373 47 H 4.447102 8.529561 6.765458 3.931344 2.517696 48 H 3.119441 7.773442 5.643904 3.749578 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.711934 2.466507 0.000000 39 H 6.289448 4.958238 4.298491 0.000000 40 H 4.747399 4.295794 4.958644 2.481677 0.000000 41 H 8.267232 8.877238 10.190193 7.484661 5.566151 42 H 11.068929 12.228636 13.944420 11.701672 9.589287 43 H 9.644353 11.083473 13.086458 11.598447 9.273416 44 H 5.964897 7.004246 8.971378 8.266978 6.075179 45 H 4.825041 5.460602 7.270226 6.604201 4.538271 46 H 5.807121 6.867429 8.445350 6.357639 4.011024 47 H 5.388768 6.974132 8.871887 7.525384 5.128761 48 H 6.710634 8.108242 9.922761 8.076048 5.683294 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467863 5.947212 4.492624 0.000000 45 H 4.550986 7.164391 6.059838 1.779223 0.000000 46 H 3.530331 6.492389 6.135797 4.755697 4.369867 47 H 4.901906 6.921626 6.028564 4.926376 4.844849 48 H 3.519747 5.195809 4.634680 4.446658 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367020 0.0722909 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925594878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000053 -0.000022 0.000020 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1359 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1279 224. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000149 -0.000004220 -0.000002058 2 9 -0.000001062 -0.000001879 -0.000000442 3 9 0.000001961 0.000004354 0.000001527 4 8 0.000000811 0.000001167 0.000000485 5 7 -0.000002971 0.000001458 0.000001372 6 7 -0.000002831 0.000001797 0.000001668 7 7 -0.000003931 0.000002767 0.000002473 8 7 0.000000668 -0.000001451 -0.000000942 9 7 0.000001072 0.000001541 0.000000253 10 6 -0.000003842 0.000003559 0.000003220 11 6 -0.000003640 0.000001680 0.000002182 12 6 -0.000001831 -0.000000525 0.000000353 13 6 -0.000000139 0.000000213 -0.000000002 14 6 0.000001041 -0.000001646 -0.000001046 15 6 0.000002927 -0.000001089 -0.000001392 16 6 0.000000536 -0.000002281 -0.000001215 17 6 -0.000000005 -0.000003858 -0.000001848 18 6 0.000000449 -0.000002210 -0.000001285 19 6 0.000001137 0.000000931 0.000000188 20 6 0.000000603 -0.000001427 -0.000000856 21 6 -0.000000088 -0.000002267 -0.000001141 22 6 0.000000204 -0.000001533 -0.000000878 23 6 0.000000839 0.000000105 -0.000000283 24 6 0.000001544 0.000000906 0.000000172 25 6 0.000001418 0.000000156 -0.000000305 26 6 0.000000081 0.000000645 0.000000306 27 6 0.000001212 0.000002180 0.000000676 28 6 0.000001061 0.000002835 0.000000996 29 6 0.000000653 0.000001890 0.000000716 30 6 -0.000000158 0.000000210 0.000000224 31 6 -0.000000566 -0.000000212 -0.000000052 32 1 -0.000003977 0.000004196 0.000003336 33 1 -0.000003452 0.000001342 0.000001717 34 1 0.000000659 0.000000875 0.000000246 35 1 0.000000288 -0.000002369 -0.000001379 36 1 -0.000000287 -0.000004848 -0.000002300 37 1 -0.000000914 -0.000003416 -0.000001410 38 1 -0.000000562 -0.000002078 -0.000000874 39 1 0.000002266 0.000002127 0.000000342 40 1 0.000002020 0.000000746 -0.000000313 41 1 0.000001510 0.000003057 0.000001013 42 1 0.000000727 0.000002347 0.000000968 43 1 -0.000000698 -0.000000544 -0.000000021 44 1 -0.000002670 -0.000001191 0.000000075 45 1 -0.000002137 -0.000000855 0.000000293 46 1 0.000003374 -0.000000171 -0.000001190 47 1 0.000003425 -0.000002277 -0.000002187 48 1 0.000003123 -0.000000741 -0.000001379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004848 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000084 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= -1.32D-11 DEPred=-3.67D-11 R= 3.59D-01 Trust test= 3.59D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.15833318D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49621 0.50379 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 3.28056 -0.00000 -0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 -0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 0.00000 -0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13900 D97 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 -0.00000 0.00000 -0.00000 3.13846 D100 0.00389 0.00000 -0.00000 0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 -0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 0.00000 -0.00000 -0.02307 D106 3.10558 -0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 -0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14046 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000022 0.000004 NO Predicted change in Energy=-2.839957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963171 7.935160 6.652505 2 9 0 -2.032119 10.792586 2.892839 3 9 0 2.331522 9.568300 -0.072469 4 8 0 1.107681 8.410882 4.417648 5 7 0 1.139606 11.153856 5.063908 6 7 0 2.169602 10.877907 5.888367 7 7 0 2.736001 12.511841 4.433114 8 7 0 -0.479091 7.355692 6.488461 9 7 0 3.707060 4.240187 12.055740 10 6 0 3.099845 11.716712 5.474169 11 6 0 1.497567 12.123462 4.200606 12 6 0 -0.086614 10.387384 5.130827 13 6 0 -0.046797 9.169960 4.171860 14 6 0 -1.327763 8.298849 4.358225 15 6 0 -1.293965 7.069440 3.440513 16 6 0 -1.458097 7.853050 5.791282 17 6 0 -2.195135 7.250789 8.028174 18 6 0 -0.874521 7.014100 7.766938 19 6 0 2.935996 4.712662 11.333159 20 6 0 0.108774 6.431315 8.698233 21 6 0 -0.140789 6.387415 10.075636 22 6 0 0.780806 5.822358 10.942781 23 6 0 1.975722 5.298459 10.436279 24 6 0 2.241163 5.346144 9.063896 25 6 0 1.310410 5.910265 8.204082 26 6 0 0.049443 9.668487 2.734893 27 6 0 1.164449 9.370392 1.952907 28 6 0 1.249235 9.868020 0.661420 29 6 0 0.262426 10.663482 0.101315 30 6 0 -0.854617 10.967664 0.872860 31 6 0 -0.938851 10.468373 2.161513 32 1 0 4.072622 11.761348 5.942232 33 1 0 0.829903 12.506540 3.440795 34 1 0 1.008736 8.009114 5.298369 35 1 0 -2.196732 8.914575 4.111030 36 1 0 -2.751935 7.043133 8.929623 37 1 0 -1.053442 6.814227 10.477921 38 1 0 0.587596 5.791347 12.009053 39 1 0 3.170280 4.940220 8.680038 40 1 0 1.505448 5.945626 7.138541 41 1 0 1.961424 8.760570 2.358340 42 1 0 0.373058 11.032142 -0.911277 43 1 0 -1.659543 11.585407 0.492336 44 1 0 -0.930265 11.037351 4.891360 45 1 0 -0.179710 10.045049 6.163226 46 1 0 -0.401046 6.477164 3.649873 47 1 0 -2.177324 6.448402 3.604669 48 1 0 -1.274210 7.375600 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813193 0.000000 3 F 8.713564 5.416022 0.000000 4 O 4.668268 4.225624 4.795681 0.000000 5 N 5.451277 3.860557 5.506090 2.818258 0.000000 6 N 5.965654 5.160904 6.105150 3.062173 1.347877 7 N 7.638865 5.297476 5.397066 4.412428 2.188721 8 N 2.556041 5.210819 7.472682 2.814167 4.367560 9 N 9.345574 12.642423 13.318196 9.082506 10.162497 10 C 7.242152 5.818447 5.997599 4.001683 2.080302 11 C 6.591802 3.992513 5.048119 3.739300 1.346685 12 C 4.074738 2.992953 5.795910 2.416925 1.447609 13 C 4.022880 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438744 3.838876 15 C 3.721909 3.834923 5.632895 2.919275 5.023957 16 C 1.735999 4.167895 7.189359 2.963320 4.262916 17 C 1.717763 6.240399 9.564618 5.028947 5.928011 18 C 2.540231 6.274857 8.846409 4.134957 5.338601 19 C 8.191043 11.527647 12.410921 8.052568 9.166215 20 C 3.985398 7.570120 9.576351 4.820779 6.047589 21 C 4.698849 8.635695 10.918534 6.137257 7.033902 22 C 6.073530 9.870020 11.737655 7.027423 7.944480 23 C 6.757352 10.156364 11.348654 6.831149 7.990441 24 C 6.293083 9.273975 10.065184 5.680230 7.137426 25 C 4.977056 7.951030 9.106327 4.542166 6.114337 26 C 5.237170 2.370959 3.619282 2.352255 2.969695 27 C 6.417425 3.622727 2.345928 2.645530 3.586040 28 C 7.574523 4.074474 1.341556 4.031443 4.587732 29 C 7.795274 3.615827 2.347506 4.941598 5.063323 30 C 6.859036 2.344670 3.606016 4.790957 4.645048 31 C 5.539318 1.354691 4.061545 3.675827 3.635074 32 H 8.040310 6.892398 6.634570 4.726611 3.121391 33 H 6.752777 3.380690 4.819870 4.219694 2.135455 34 H 4.197046 4.772954 5.746888 0.973076 3.156185 35 H 2.829448 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142780 10.642165 6.093053 6.854626 37 H 4.420109 8.620825 11.417251 6.629228 7.276907 38 H 6.774695 10.722904 12.777708 8.047477 8.791829 39 H 7.120378 9.736880 9.936248 5.870927 7.470563 40 H 4.915591 7.350741 8.112018 3.693097 5.618149 41 H 6.585802 4.512556 2.588095 2.256525 3.704497 42 H 8.827939 4.507056 2.584959 5.983988 6.025383 43 H 7.278148 2.555346 4.507364 5.757014 5.377801 44 H 4.105840 2.295230 6.118575 3.357970 2.080315 45 H 3.526851 3.832187 6.739248 2.715680 2.044149 46 H 4.207854 4.675080 5.556787 2.570020 5.122944 47 H 3.480992 4.404512 6.601879 3.911972 5.939083 48 H 4.616959 3.535662 4.887084 3.293608 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447660 6.414603 0.000000 9 N 9.190190 11.290157 7.630519 0.000000 10 C 1.319282 1.359562 5.732021 9.979189 0.000000 11 C 2.202630 1.318566 5.645625 11.345969 2.086793 12 C 2.430018 3.601009 3.344901 10.006718 3.469656 13 C 3.282667 4.356648 2.974069 10.027445 4.252447 14 C 4.606999 5.853980 2.479454 10.053552 5.703581 15 C 5.700238 6.844385 3.167957 10.355532 6.711071 16 C 4.724340 6.414001 1.300721 8.886791 5.983584 17 C 6.065121 8.057247 2.307928 7.753768 7.382698 18 C 5.265426 7.373967 1.381142 6.861435 6.570155 19 C 8.260954 10.415268 6.489956 1.157538 9.132980 20 C 5.649296 7.878220 2.466404 5.387166 6.875792 21 C 6.560156 8.810366 3.730929 4.830874 7.750910 22 C 7.282474 9.536652 4.876415 3.507835 8.368218 23 C 7.200788 9.415355 5.083659 2.596174 8.190249 24 C 6.378832 8.546122 4.250991 3.510431 7.362582 25 C 5.547812 7.735200 2.869657 4.834082 6.661031 26 C 3.987753 4.264529 4.440456 11.389592 4.582991 27 C 4.332525 4.299988 5.227952 11.612540 4.652984 28 C 5.402584 4.840034 6.576725 12.943876 5.477679 29 C 6.096988 5.319725 7.230972 14.001160 6.166668 30 C 5.857411 5.287005 6.687476 13.824783 6.113173 31 C 4.870281 4.779169 5.350013 12.580561 5.370577 32 H 2.098774 2.151100 6.358165 9.699304 1.080449 33 H 3.230766 2.148938 6.126416 12.281201 3.148186 34 H 3.150505 4.899659 2.014177 8.194378 4.260273 35 H 5.106709 6.113584 3.321533 10.946372 6.145230 36 H 6.940912 8.957835 3.350043 7.703748 8.247778 37 H 6.925714 9.130299 4.066799 5.637160 8.143813 38 H 8.114101 10.352561 5.836260 3.484154 9.172026 39 H 6.637086 8.692204 4.894428 3.489060 7.496893 40 H 5.131416 7.207549 2.519779 5.651058 6.214312 41 H 4.121595 4.356224 4.998769 10.840694 4.443329 42 H 7.034665 6.027895 8.306537 15.012985 6.976956 43 H 6.654327 5.975685 7.432192 14.712749 6.891130 44 H 3.260156 3.978142 4.038427 10.910295 4.128315 45 H 2.507682 4.192817 2.725444 9.139208 3.744961 46 H 5.566473 6.846302 2.972454 9.619729 6.560271 47 H 6.612984 7.848081 3.467482 10.531988 7.687564 48 H 6.029056 6.828491 4.172813 11.314981 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333025 1.550266 0.000000 14 C 4.757625 2.549382 1.560270 0.000000 15 C 5.823532 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956352 2.519633 1.506445 2.483365 17 C 7.213132 4.762218 4.813495 3.913986 4.678849 18 C 6.667166 4.353036 4.272873 3.670876 4.347062 19 C 10.385680 8.933508 8.946997 8.926930 9.259635 20 C 7.386334 5.330577 5.292677 4.938318 5.478914 21 C 8.372718 6.360332 6.527323 6.144206 6.769034 22 C 9.256057 7.441149 7.598469 7.344075 7.883141 23 C 9.257048 7.635327 7.636888 7.540431 7.922625 24 C 8.374757 6.804533 6.617276 6.602956 6.862165 25 C 7.393691 5.607243 5.359705 5.239839 5.551401 26 C 3.205039 2.505160 1.524030 2.531367 3.009601 27 C 3.569665 3.563510 2.535950 3.625587 3.681189 28 C 4.204107 4.693594 3.806596 4.771749 4.692897 29 C 4.523416 5.049163 4.346903 5.122644 5.146818 30 C 4.235862 4.365413 3.842878 4.415225 4.688499 31 C 3.582366 3.090257 2.554043 3.111854 3.648931 32 H 3.129744 4.454817 5.178718 6.607733 7.554658 33 H 1.081590 2.861299 3.526447 4.816832 5.837198 34 H 4.286245 2.623743 1.931510 2.535161 3.104359 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138281 5.720036 5.871752 4.950026 5.679498 37 H 8.608153 6.503355 6.806557 6.303176 7.046140 38 H 10.094334 8.299886 8.557983 8.275949 8.865307 39 H 8.629151 7.271579 6.968784 7.084550 7.205254 40 H 6.840846 5.127845 4.648332 4.614640 4.772325 41 H 3.862402 3.811518 2.736678 3.877045 3.824733 42 H 5.346666 6.093769 5.429759 6.175058 6.117193 43 H 4.899807 5.042317 4.687669 5.084943 5.405494 44 H 2.747934 1.091580 2.187543 2.818090 4.240466 45 H 3.314352 1.091653 2.179216 2.761389 4.184373 46 H 5.982367 4.193080 2.765703 2.163124 1.091755 47 H 6.787214 4.713366 3.502533 2.171119 1.092226 48 H 5.787524 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403586 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538871 4.937725 3.764527 2.456348 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763763 10.335501 6.785590 27 C 4.890112 7.258677 6.596398 10.621768 7.433171 28 C 6.140459 8.542989 7.946294 11.971169 8.814871 29 C 6.575291 8.973359 8.565770 12.989016 9.583415 30 C 5.852853 8.173780 7.947287 12.763685 9.096320 31 C 4.503860 6.807996 6.584598 11.500510 7.753971 32 H 6.773952 7.998818 7.095078 8.946396 7.191446 33 H 5.693391 7.603804 7.196351 11.290242 8.066539 34 H 2.520433 4.276878 3.260451 7.141402 3.854667 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817414 2.737756 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671213 3.405930 39 H 6.184769 5.878039 4.636286 2.673148 3.405366 40 H 3.773059 4.023583 2.683426 4.600161 2.149240 41 H 4.929686 7.190510 6.351824 9.893569 7.003712 42 H 7.640946 10.040320 9.644300 14.015373 10.657398 43 H 6.484590 8.710031 8.627453 13.633673 9.850297 44 H 3.350856 5.077160 4.945563 9.820714 6.065266 45 H 2.564659 3.917635 3.498758 8.054203 4.423637 46 H 2.756094 4.794452 4.178840 8.560502 5.074244 47 H 2.696591 4.495725 4.397931 9.428064 5.583093 48 H 3.437421 5.712131 5.401737 10.235169 6.524644 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093791 9.061957 7.971359 6.754725 27 C 8.751029 9.672309 9.444915 8.241361 7.146396 28 C 10.132829 11.058625 10.814645 9.593377 8.518176 29 C 10.859760 11.884552 11.769892 10.607419 9.452311 30 C 10.304334 11.425939 11.472127 10.405691 9.165776 31 C 8.940048 10.082328 10.183050 9.164748 7.896086 32 H 7.982294 8.432862 8.146312 7.365723 6.854266 33 H 9.077832 10.047910 10.109706 9.213153 8.150500 34 H 5.174321 6.057495 5.889045 4.773833 3.597131 35 H 6.796319 8.068479 8.396097 7.547151 6.170819 36 H 2.925986 4.245392 5.259719 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343129 9.149840 8.788602 7.530008 6.536112 42 H 11.939421 12.954798 12.814472 11.632904 10.497715 43 H 11.007514 12.181127 12.313525 11.296705 10.024914 44 H 7.008700 8.169676 8.492689 7.736784 6.502443 45 H 5.356002 6.449641 6.740549 6.029446 4.845823 46 H 6.431657 7.417011 7.286541 6.129609 4.898089 47 H 6.784143 7.936646 8.077194 7.109230 5.797283 48 H 7.829245 8.930225 8.921019 7.809527 6.527328 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554553 5.485331 6.280380 7.059689 7.113799 33 H 3.026873 3.487285 3.855198 3.856296 3.435118 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287996 8.332392 9.610022 10.006614 9.160414 37 H 8.325722 9.172179 10.535258 11.145502 10.466507 38 H 10.066374 10.689639 12.075835 12.870029 12.364830 39 H 8.212241 8.300848 9.605824 10.714749 10.652789 40 H 5.947417 6.223833 7.576537 8.563050 8.369560 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019816 45 H 3.456556 4.470873 5.687098 6.109394 5.412456 46 H 3.350325 3.701518 4.811672 5.527904 5.299257 47 H 4.010481 4.736432 5.665494 5.999398 5.443902 48 H 2.669618 3.181067 3.946564 4.291777 3.922655 31 32 33 34 35 31 C 0.000000 32 H 6.409405 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436317 4.886842 4.869230 0.000000 35 H 2.792342 7.124761 4.744676 3.536192 0.000000 36 H 7.799158 8.818200 8.532621 5.316180 5.198979 37 H 9.084523 8.445296 9.245029 5.701587 6.801167 38 H 11.008118 9.197426 10.888874 7.080193 8.937886 39 H 9.483491 7.405242 9.496117 5.052334 8.091734 40 H 7.155463 6.468706 7.561434 2.809082 5.629087 41 H 3.371487 5.128948 4.060092 3.180576 4.515075 42 H 3.388359 7.822345 4.617693 6.935595 6.025901 43 H 2.133850 7.911386 3.967271 6.558013 4.529555 44 H 2.788525 5.163078 2.713088 3.618783 2.592109 45 H 4.095021 4.590953 3.806558 2.511058 3.091578 46 H 4.293507 7.293231 6.157299 2.655540 3.062373 47 H 4.447099 8.529562 6.765450 3.931338 2.517696 48 H 3.119440 7.773446 5.643890 3.749570 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711935 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267230 8.877232 10.190188 7.484669 5.566160 42 H 11.068924 12.228636 13.944421 11.701679 9.589292 43 H 9.644345 11.083475 13.086464 11.598456 9.273422 44 H 5.964883 7.004256 8.971399 8.267016 6.075210 45 H 4.825018 5.460606 7.270243 6.604246 4.538311 46 H 5.807130 6.867421 8.445333 6.357604 4.010992 47 H 5.388786 6.974133 8.871875 7.525348 5.128728 48 H 6.710644 8.108239 9.922751 8.076020 5.683269 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779223 0.000000 46 H 3.530335 6.492392 6.135798 4.755698 4.369867 47 H 4.901907 6.921625 6.028561 4.926376 4.844848 48 H 3.519746 5.195809 4.634680 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722907 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925015316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000028 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3123 1513. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000112 -0.000004286 -0.000002085 2 9 -0.000001197 -0.000001804 -0.000000509 3 9 0.000001903 0.000004343 0.000001551 4 8 0.000000773 0.000001267 0.000000373 5 7 -0.000002897 0.000001047 0.000001501 6 7 -0.000002862 0.000001896 0.000001837 7 7 -0.000004078 0.000003057 0.000002953 8 7 0.000000786 -0.000001308 -0.000000710 9 7 0.000001216 0.000001554 0.000000399 10 6 -0.000003778 0.000003309 0.000002655 11 6 -0.000003350 0.000001914 0.000001988 12 6 -0.000001872 -0.000000381 0.000000403 13 6 -0.000000072 -0.000000053 0.000000041 14 6 0.000000945 -0.000001528 -0.000001100 15 6 0.000002828 -0.000001124 -0.000001407 16 6 0.000000671 -0.000002278 -0.000001202 17 6 0.000000022 -0.000003928 -0.000001895 18 6 0.000000490 -0.000002185 -0.000001465 19 6 0.000000871 0.000000978 -0.000000079 20 6 0.000000540 -0.000001433 -0.000000843 21 6 -0.000000155 -0.000002246 -0.000001060 22 6 0.000000106 -0.000001520 -0.000000792 23 6 0.000001027 0.000000038 -0.000000154 24 6 0.000001606 0.000000918 0.000000090 25 6 0.000001486 0.000000130 -0.000000394 26 6 0.000000228 0.000000650 0.000000268 27 6 0.000001116 0.000002193 0.000000720 28 6 0.000001210 0.000002798 0.000001000 29 6 0.000000612 0.000001865 0.000000729 30 6 -0.000000192 0.000000290 0.000000201 31 6 -0.000000450 -0.000000213 -0.000000093 32 1 -0.000004061 0.000004150 0.000003302 33 1 -0.000003538 0.000001356 0.000001699 34 1 0.000000649 0.000000845 0.000000225 35 1 0.000000297 -0.000002419 -0.000001329 36 1 -0.000000276 -0.000004858 -0.000002320 37 1 -0.000000891 -0.000003453 -0.000001421 38 1 -0.000000589 -0.000002087 -0.000000861 39 1 0.000002293 0.000002163 0.000000325 40 1 0.000002031 0.000000761 -0.000000254 41 1 0.000001487 0.000003014 0.000001027 42 1 0.000000735 0.000002360 0.000000947 43 1 -0.000000706 -0.000000508 -0.000000018 44 1 -0.000002684 -0.000001212 0.000000140 45 1 -0.000002183 -0.000000881 0.000000338 46 1 0.000003436 -0.000000200 -0.000001161 47 1 0.000003482 -0.000002243 -0.000002193 48 1 0.000003102 -0.000000749 -0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004858 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000055 Search for a local minimum. Step number 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= -3.32D-11 DEPred=-2.84D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-6.14391014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 -0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09052 A50 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A60 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A61 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A66 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A67 2.12995 0.00000 0.00000 0.00000 0.00000 2.12995 A68 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 A69 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A70 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A71 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A72 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 A73 2.07331 -0.00000 0.00000 0.00000 0.00000 2.07331 A74 2.13995 0.00000 0.00000 -0.00000 -0.00000 2.13995 A75 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 A76 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A77 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A78 2.07848 0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 -0.00000 0.00000 0.00000 0.00000 2.12502 A80 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 -0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12152 -0.00000 0.00000 -0.00001 -0.00001 3.12152 D3 0.00741 0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18403 0.00000 0.00000 -0.00002 -0.00002 1.18401 D6 -0.93946 -0.00000 0.00000 -0.00002 -0.00002 -0.93948 D7 -3.03588 0.00000 0.00000 -0.00002 -0.00002 -3.03590 D8 0.00764 0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 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-0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000037 0.000004 NO Predicted change in Energy=-2.370136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963193 7.935095 6.652479 2 9 0 -2.032108 10.792610 2.892860 3 9 0 2.331506 9.568300 -0.072479 4 8 0 1.107673 8.410853 4.417631 5 7 0 1.139629 11.153826 5.063912 6 7 0 2.169641 10.877848 5.888341 7 7 0 2.736016 12.511822 4.433123 8 7 0 -0.479095 7.355697 6.488459 9 7 0 3.707076 4.240271 12.055768 10 6 0 3.099880 11.716660 5.474145 11 6 0 1.497575 12.123456 4.200630 12 6 0 -0.086596 10.387363 5.130837 13 6 0 -0.046798 9.169947 4.171858 14 6 0 -1.327772 8.298848 4.358221 15 6 0 -1.293992 7.069448 3.440496 16 6 0 -1.458106 7.853036 5.791274 17 6 0 -2.195155 7.250731 8.028151 18 6 0 -0.874531 7.014082 7.766928 19 6 0 2.936007 4.712728 11.333180 20 6 0 0.108769 6.431316 8.698230 21 6 0 -0.140806 6.387408 10.075630 22 6 0 0.780794 5.822371 10.942784 23 6 0 1.975728 5.298502 10.436292 24 6 0 2.241181 5.346197 9.063911 25 6 0 1.310423 5.910297 8.204090 26 6 0 0.049441 9.668488 2.734894 27 6 0 1.164440 9.370388 1.952902 28 6 0 1.249227 9.868027 0.661419 29 6 0 0.262424 10.663506 0.101326 30 6 0 -0.854612 10.967693 0.872878 31 6 0 -0.938846 10.468391 2.161527 32 1 0 4.072667 11.761277 5.942187 33 1 0 0.829896 12.506560 3.440846 34 1 0 1.008733 8.009092 5.298355 35 1 0 -2.196736 8.914587 4.111036 36 1 0 -2.751959 7.043050 8.929591 37 1 0 -1.053473 6.814197 10.477908 38 1 0 0.587575 5.791353 12.009054 39 1 0 3.170312 4.940296 8.680062 40 1 0 1.505471 5.945665 7.138551 41 1 0 1.961409 8.760552 2.358325 42 1 0 0.373056 11.032173 -0.911263 43 1 0 -1.659532 11.585450 0.492363 44 1 0 -0.930244 11.037338 4.891384 45 1 0 -0.179685 10.045018 6.163233 46 1 0 -0.401077 6.477161 3.649846 47 1 0 -2.177356 6.448417 3.604652 48 1 0 -1.274240 7.375618 2.392137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813216 0.000000 3 F 8.713567 5.416022 0.000000 4 O 4.668280 4.225626 4.795679 0.000000 5 N 5.451323 3.860551 5.506085 2.818262 0.000000 6 N 5.965710 5.160898 6.105119 3.062161 1.347877 7 N 7.638911 5.297462 5.397073 4.412446 2.188721 8 N 2.556042 5.210811 7.472683 2.814163 4.367538 9 N 9.345573 12.642399 13.318199 9.082499 10.162434 10 C 7.242206 5.818436 5.997573 4.001683 2.080302 11 C 6.591842 3.992502 5.048140 3.739322 1.346686 12 C 4.074779 2.992955 5.795910 2.416925 1.447609 13 C 4.022897 2.865367 4.881537 1.403364 2.477730 14 C 2.840869 2.976948 5.884975 2.438743 3.838876 15 C 3.721883 3.834926 5.632894 2.919273 5.023957 16 C 1.736000 4.167899 7.189359 2.963322 4.262921 17 C 1.717763 6.240409 9.564621 5.028957 5.928039 18 C 2.540231 6.274855 8.846412 4.134960 5.338597 19 C 8.191042 11.527625 12.410924 8.052562 9.166158 20 C 3.985398 7.570109 9.576354 4.820778 6.047565 21 C 4.698848 8.635683 10.918540 6.137262 7.033888 22 C 6.073529 9.870003 11.737661 7.027426 7.944452 23 C 6.757352 10.156345 11.348657 6.831144 7.990392 24 C 6.293084 9.273957 10.065184 5.680218 7.137364 25 C 4.977058 7.951016 9.106327 4.542154 6.114286 26 C 5.237183 2.370959 3.619282 2.352255 2.969690 27 C 6.417433 3.622727 2.345928 2.645528 3.586036 28 C 7.574530 4.074474 1.341556 4.031442 4.587727 29 C 7.795283 3.615827 2.347506 4.941597 5.063316 30 C 6.859049 2.344670 3.606016 4.790956 4.645041 31 C 5.539334 1.354691 4.061545 3.675828 3.635068 32 H 8.040368 6.892386 6.634531 4.726606 3.121390 33 H 6.752807 3.380677 4.819923 4.219726 2.135455 34 H 4.197061 4.772954 5.746887 0.973076 3.156177 35 H 2.829451 2.244555 6.199525 3.356615 4.129588 36 H 2.454710 7.142794 10.642169 6.093064 6.854663 37 H 4.420107 8.620815 11.417260 6.629239 7.276911 38 H 6.774693 10.722886 12.777717 8.047483 8.791807 39 H 7.120379 9.736861 9.936245 5.870908 7.470487 40 H 4.915593 7.350730 8.112013 3.693075 5.618088 41 H 6.585806 4.512557 2.588095 2.256523 3.704495 42 H 8.827947 4.507056 2.584959 5.983987 6.025376 43 H 7.278162 2.555346 4.507364 5.757014 5.377793 44 H 4.105880 2.295233 6.118579 3.357970 2.080314 45 H 3.526904 3.832193 6.739246 2.715679 2.044151 46 H 4.207828 4.675082 5.556784 2.570017 5.122944 47 H 3.480949 4.404516 6.601879 3.911970 5.939084 48 H 4.616935 3.535664 4.887084 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447639 6.414590 0.000000 9 N 9.190119 11.290094 7.630519 0.000000 10 C 1.319282 1.359561 5.732005 9.979119 0.000000 11 C 2.202630 1.318566 5.645609 11.345910 2.086793 12 C 2.430019 3.601009 3.344875 10.006665 3.469656 13 C 3.282658 4.356654 2.974059 10.027428 4.252443 14 C 4.606996 5.853984 2.479456 10.053555 5.703580 15 C 5.700229 6.844393 3.167976 10.355570 6.711067 16 C 4.724348 6.414010 1.300721 8.886791 5.983593 17 C 6.065164 8.057279 2.307928 7.753766 7.382740 18 C 5.265431 7.373971 1.381142 6.861435 6.570162 19 C 8.260890 10.415212 6.489956 1.157538 9.132919 20 C 5.649276 7.878205 2.466405 5.387165 6.875778 21 C 6.560154 8.810360 3.730928 4.830873 7.750912 22 C 7.282454 9.536631 4.876414 3.507834 8.368202 23 C 7.200734 9.415310 5.083660 2.596174 8.190200 24 C 6.378756 8.546066 4.250993 3.510431 7.362512 25 C 5.547749 7.735156 2.869660 4.834082 6.660976 26 C 3.987734 4.264529 4.440450 11.389579 4.582977 27 C 4.332499 4.299995 5.227950 11.612536 4.652965 28 C 5.402556 4.840036 6.576724 12.943873 5.477654 29 C 6.096964 5.319718 7.230969 14.001152 6.166643 30 C 5.857392 5.286992 6.687472 13.824768 6.113151 31 C 4.870266 4.779159 5.350007 12.580543 5.370560 32 H 2.098774 2.151100 6.358151 9.699229 1.080449 33 H 3.230766 2.148938 6.126401 12.281147 3.148186 34 H 3.150485 4.899664 2.014176 8.194369 4.260265 35 H 5.106707 6.113582 3.321531 10.946369 6.145227 36 H 6.940967 8.957877 3.350042 7.703745 8.247833 37 H 6.925738 9.130311 4.066796 5.637159 8.143839 38 H 8.114092 10.352547 5.836259 3.484153 9.172020 39 H 6.636985 8.692129 4.894431 3.489060 7.496797 40 H 5.131333 7.207496 2.519784 5.651058 6.214239 41 H 4.121567 4.356240 4.998768 10.840695 4.443312 42 H 7.034639 6.027885 8.306535 15.012978 6.976929 43 H 6.654310 5.975667 7.432187 14.712731 6.891108 44 H 3.260160 3.978136 4.038398 10.910235 4.128315 45 H 2.507690 4.192817 2.725411 9.139145 3.744967 46 H 5.566462 6.846313 2.972480 9.619778 6.560268 47 H 6.612979 7.848087 3.467506 10.532037 7.687562 48 H 6.029044 6.828497 4.172829 11.315019 6.890308 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333036 1.550266 0.000000 14 C 4.757630 2.549382 1.560269 0.000000 15 C 5.823543 3.914539 2.549997 1.534531 0.000000 16 C 5.431637 2.956354 2.519634 1.506445 2.483365 17 C 7.213156 4.762238 4.813504 3.913986 4.678838 18 C 6.667163 4.353027 4.272871 3.670877 4.347071 19 C 10.385627 8.933458 8.946980 8.926933 9.259669 20 C 7.386314 5.330550 5.292669 4.938320 5.478934 21 C 8.372704 6.360311 6.527319 6.144206 6.769049 22 C 9.256029 7.441118 7.598461 7.344077 7.883163 23 C 9.257003 7.635283 7.636874 7.540434 7.922656 24 C 8.374705 6.804482 6.617258 6.602961 6.862204 25 C 7.393650 5.607198 5.359689 5.239844 5.551436 26 C 3.205049 2.505160 1.524030 2.531367 3.009601 27 C 3.569684 3.563509 2.535949 3.625587 3.681189 28 C 4.204123 4.693594 3.806596 4.771749 4.692897 29 C 4.523422 5.049163 4.346903 5.122644 5.146819 30 C 4.235859 4.365415 3.842879 4.415227 4.688500 31 C 3.582363 3.090259 2.554044 3.111856 3.648933 32 H 3.129744 4.454817 5.178711 6.607731 7.554651 33 H 1.081590 2.861298 3.526465 4.816840 5.837216 34 H 4.286252 2.623734 1.931509 2.535166 3.104370 35 H 4.894160 2.767988 2.165905 1.093312 2.160812 36 H 8.138312 5.720063 5.871764 4.950026 5.679482 37 H 8.608152 6.503348 6.806557 6.303173 7.046145 38 H 10.094310 8.299860 8.557977 8.275949 8.865325 39 H 8.629087 7.271518 6.968762 7.084557 7.205300 40 H 6.840799 5.127794 4.648311 4.614648 4.772367 41 H 3.862428 3.811517 2.736677 3.877044 3.824731 42 H 5.346671 6.093770 5.429759 6.175059 6.117194 43 H 4.899798 5.042319 4.687670 5.084945 5.405496 44 H 2.747926 1.091580 2.187542 2.818087 4.240465 45 H 3.314350 1.091653 2.179216 2.761391 4.184375 46 H 5.982381 4.193079 2.765702 2.163124 1.091755 47 H 6.787222 4.713366 3.502532 2.171119 1.092226 48 H 5.787536 4.240469 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715830 3.026194 2.502235 3.721930 1.400517 22 C 5.972799 4.403586 3.774432 2.455333 2.420837 23 C 6.316095 5.196788 4.265290 1.438636 2.790997 24 C 5.538873 4.937724 3.764527 2.456348 2.420411 25 C 4.154596 3.757232 2.486659 3.723962 1.399860 26 C 3.861350 6.237173 5.763763 10.335489 6.785586 27 C 4.890113 7.258682 6.596399 10.621764 7.433171 28 C 6.140460 8.542994 7.946295 11.971166 8.814871 29 C 6.575293 8.973365 8.565770 12.989009 9.583413 30 C 5.852855 8.173787 7.947286 12.763671 9.096315 31 C 4.503863 6.808005 6.584597 11.500494 7.753964 32 H 6.773963 7.998866 7.095090 8.946331 7.191435 33 H 5.693396 7.603818 7.196345 11.290193 8.066517 34 H 2.520440 4.276890 3.260457 7.141394 3.854667 35 H 2.120298 4.255844 4.327320 9.806122 5.703011 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817411 2.737756 2.724222 4.589512 2.159782 38 H 6.862662 5.071583 4.650639 2.671212 3.405930 39 H 6.184772 5.878038 4.636287 2.673148 3.405366 40 H 3.773063 4.023582 2.683427 4.600161 2.149240 41 H 4.929686 7.190515 6.351826 9.893570 7.003714 42 H 7.640947 10.040326 9.644301 14.015366 10.657396 43 H 6.484593 8.710039 8.627452 13.633656 9.850291 44 H 3.350853 5.077174 4.945548 9.820658 6.065234 45 H 2.564663 3.917662 3.498746 8.054142 4.423602 46 H 2.756095 4.794442 4.178852 8.560548 5.074271 47 H 2.696589 4.495705 4.397940 9.428109 5.583118 48 H 3.437421 5.712121 5.401745 10.235204 6.524663 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093786 9.061947 7.971347 6.754715 27 C 8.751032 9.672310 9.444912 8.241355 7.146391 28 C 10.132832 11.058627 10.814644 9.593373 8.518173 29 C 10.859759 11.884549 11.769886 10.607412 9.452306 30 C 10.304328 11.425931 11.472116 10.405680 9.165768 31 C 8.940041 10.082318 10.183037 9.164734 7.896076 32 H 7.982304 8.432852 8.146262 7.365646 6.854208 33 H 9.077811 10.047879 10.109664 9.213110 8.150466 34 H 5.174327 6.057498 5.889039 4.773819 3.597117 35 H 6.796313 8.068474 8.396094 7.547151 6.170820 36 H 2.925986 4.245391 5.259717 5.275301 4.279303 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146542 1.083821 41 H 8.343136 9.149846 8.788603 7.530005 6.536107 42 H 11.939420 12.954796 12.814467 11.632899 10.497712 43 H 11.007506 12.181115 12.313511 11.296693 10.024905 44 H 7.008671 8.169637 8.492639 7.736731 6.502397 45 H 5.355976 6.449603 6.740494 6.029382 4.845765 46 H 6.431680 7.417042 7.286583 6.129659 4.898133 47 H 6.784160 7.936673 8.077235 7.109281 5.797328 48 H 7.829259 8.930246 8.921050 7.809565 6.527361 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431896 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392811 1.384562 32 H 5.554533 5.485302 6.280345 7.059655 7.113772 33 H 3.026901 3.487331 3.855245 3.856329 3.435133 34 H 3.200807 3.615167 5.001465 5.883197 5.640055 35 H 2.739972 4.020298 4.968256 5.018362 4.062291 36 H 7.288006 8.332399 9.610028 10.006621 9.160424 37 H 8.325722 9.172185 10.535263 11.145502 10.466502 38 H 10.066369 10.689642 12.075838 12.870026 12.364821 39 H 8.212226 8.300838 9.605818 10.714740 10.652776 40 H 5.947405 6.223824 7.576531 8.563044 8.369553 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899998 4.950441 4.019821 45 H 3.456556 4.470871 5.687097 6.109395 5.412459 46 H 3.350324 3.701516 4.811670 5.527903 5.299257 47 H 4.010482 4.736433 5.665494 5.999400 5.443905 48 H 2.669620 3.181068 3.946565 4.291778 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409384 0.000000 33 H 2.986509 4.162658 0.000000 34 H 4.436317 4.886830 4.869245 0.000000 35 H 2.792344 7.124758 4.744674 3.536196 0.000000 36 H 7.799169 8.818263 8.532640 5.316193 5.198980 37 H 9.084518 8.445334 9.245016 5.701599 6.801158 38 H 11.008108 9.197430 10.888843 7.080199 8.937878 39 H 9.483476 7.405132 9.496067 5.052313 8.091736 40 H 7.155453 6.468626 7.561400 2.809056 5.629092 41 H 3.371487 5.128921 4.060142 3.180575 4.515074 42 H 3.388359 7.822308 4.617724 6.935594 6.025902 43 H 2.133850 7.911359 3.967272 6.558013 4.529557 44 H 2.788529 5.163080 2.713073 3.618775 2.592107 45 H 4.095024 4.590959 3.806552 2.511045 3.091582 46 H 4.293508 7.293223 6.157323 2.655553 3.062373 47 H 4.447102 8.529557 6.765464 3.931349 2.517696 48 H 3.119442 7.773434 5.643912 3.749581 2.484760 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711934 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747398 4.295794 4.958643 2.481677 0.000000 41 H 8.267235 8.877242 10.190197 7.484661 5.566150 42 H 11.068931 12.228636 13.944419 11.701672 9.589288 43 H 9.644356 11.083468 13.086451 11.598442 9.273415 44 H 5.964905 7.004238 8.971363 8.266956 6.075162 45 H 4.825053 5.460598 7.270211 6.604173 4.538248 46 H 5.807115 6.867434 8.445361 6.357660 4.011044 47 H 5.388760 6.974135 8.871897 7.525408 5.128783 48 H 6.710630 8.108244 9.922768 8.076065 5.683309 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467863 5.947212 4.492624 0.000000 45 H 4.550985 7.164391 6.059838 1.779223 0.000000 46 H 3.530331 6.492391 6.135798 4.755696 4.369866 47 H 4.901906 6.921627 6.028565 4.926375 4.844850 48 H 3.519746 5.195810 4.634682 4.446657 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367020 0.0722910 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0928223888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000048 -0.000017 0.000015 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2414 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000286 -0.000004221 -0.000002101 2 9 -0.000001058 -0.000001886 -0.000000476 3 9 0.000002010 0.000004341 0.000001482 4 8 0.000000732 0.000001172 0.000000499 5 7 -0.000003057 0.000001405 0.000001366 6 7 -0.000002871 0.000001901 0.000001733 7 7 -0.000003912 0.000002894 0.000002480 8 7 0.000000593 -0.000001381 -0.000001100 9 7 0.000001089 0.000001527 0.000000260 10 6 -0.000003736 0.000003446 0.000003229 11 6 -0.000003693 0.000001641 0.000002085 12 6 -0.000001958 -0.000000514 0.000000390 13 6 -0.000000060 0.000000330 -0.000000084 14 6 0.000001015 -0.000001638 -0.000000971 15 6 0.000002929 -0.000001140 -0.000001454 16 6 0.000000446 -0.000002214 -0.000001339 17 6 -0.000000014 -0.000003850 -0.000001840 18 6 0.000000417 -0.000002288 -0.000001044 19 6 0.000001276 0.000000849 0.000000331 20 6 0.000000654 -0.000001443 -0.000000933 21 6 -0.000000093 -0.000002269 -0.000001113 22 6 0.000000090 -0.000001496 -0.000000815 23 6 0.000000774 0.000000134 -0.000000303 24 6 0.000001548 0.000000926 0.000000017 25 6 0.000001380 0.000000184 -0.000000312 26 6 0.000000141 0.000000622 0.000000241 27 6 0.000001041 0.000002241 0.000000781 28 6 0.000001031 0.000002836 0.000001068 29 6 0.000000669 0.000001876 0.000000694 30 6 -0.000000187 0.000000227 0.000000232 31 6 -0.000000410 -0.000000338 0.000000080 32 1 -0.000003987 0.000004213 0.000003342 33 1 -0.000003414 0.000001304 0.000001755 34 1 0.000000718 0.000000863 0.000000217 35 1 0.000000317 -0.000002414 -0.000001342 36 1 -0.000000280 -0.000004851 -0.000002297 37 1 -0.000000929 -0.000003409 -0.000001400 38 1 -0.000000562 -0.000002080 -0.000000870 39 1 0.000002308 0.000002107 0.000000326 40 1 0.000002030 0.000000745 -0.000000314 41 1 0.000001500 0.000003068 0.000000997 42 1 0.000000725 0.000002353 0.000000946 43 1 -0.000000725 -0.000000526 -0.000000047 44 1 -0.000002559 -0.000001239 0.000000132 45 1 -0.000002112 -0.000000799 0.000000200 46 1 0.000003354 -0.000000168 -0.000001200 47 1 0.000003429 -0.000002285 -0.000002194 48 1 0.000003118 -0.000000755 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004851 RMS 0.000001838 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 0.000000093 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= 6.18D-11 DEPred=-2.37D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.58169884D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38901 0.61099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 -0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 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-0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 -0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R45 2.62036 0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 -0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -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 0.000094 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.627999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963180 7.935134 6.652495 2 9 0 -2.032114 10.792596 2.892848 3 9 0 2.331515 9.568300 -0.072474 4 8 0 1.107678 8.410871 4.417642 5 7 0 1.139616 11.153845 5.063909 6 7 0 2.169618 10.877884 5.888356 7 7 0 2.736008 12.511831 4.433116 8 7 0 -0.479092 7.355694 6.488460 9 7 0 3.707066 4.240222 12.055751 10 6 0 3.099859 11.716691 5.474159 11 6 0 1.497571 12.123458 4.200614 12 6 0 -0.086606 10.387376 5.130831 13 6 0 -0.046797 9.169955 4.171859 14 6 0 -1.327767 8.298849 4.358224 15 6 0 -1.293976 7.069443 3.440506 16 6 0 -1.458100 7.853044 5.791279 17 6 0 -2.195143 7.250765 8.028165 18 6 0 -0.874525 7.014092 7.766934 19 6 0 2.936001 4.712689 11.333167 20 6 0 0.108772 6.431315 8.698232 21 6 0 -0.140797 6.387410 10.075633 22 6 0 0.780800 5.822362 10.942782 23 6 0 1.975725 5.298476 10.436285 24 6 0 2.241171 5.346167 9.063903 25 6 0 1.310416 5.910279 8.204086 26 6 0 0.049442 9.668488 2.734893 27 6 0 1.164445 9.370390 1.952905 28 6 0 1.249231 9.868023 0.661420 29 6 0 0.262424 10.663492 0.101320 30 6 0 -0.854615 10.967676 0.872868 31 6 0 -0.938849 10.468381 2.161519 32 1 0 4.072641 11.761319 5.942214 33 1 0 0.829902 12.506547 3.440814 34 1 0 1.008735 8.009106 5.298364 35 1 0 -2.196733 8.914580 4.111033 36 1 0 -2.751945 7.043099 8.929610 37 1 0 -1.053456 6.814211 10.477915 38 1 0 0.587586 5.791347 12.009053 39 1 0 3.170295 4.940254 8.680048 40 1 0 1.505459 5.945644 7.138546 41 1 0 1.961418 8.760562 2.358334 42 1 0 0.373057 11.032155 -0.911271 43 1 0 -1.659539 11.585425 0.492348 44 1 0 -0.930256 11.037346 4.891369 45 1 0 -0.179700 10.045038 6.163228 46 1 0 -0.401059 6.477163 3.649862 47 1 0 -2.177338 6.448408 3.604662 48 1 0 -1.274222 7.375608 2.392146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813202 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668273 4.225625 4.795681 0.000000 5 N 5.451296 3.860554 5.506088 2.818260 0.000000 6 N 5.965676 5.160901 6.105138 3.062168 1.347877 7 N 7.638884 5.297470 5.397066 4.412434 2.188721 8 N 2.556041 5.210815 7.472683 2.814166 4.367552 9 N 9.345573 12.642412 13.318198 9.082502 10.162472 10 C 7.242174 5.818442 5.997589 4.001682 2.080302 11 C 6.591819 3.992509 5.048126 3.739308 1.346685 12 C 4.074755 2.992953 5.795910 2.416925 1.447609 13 C 4.022887 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976946 5.884975 2.438744 3.838876 15 C 3.721899 3.834924 5.632894 2.919275 5.023957 16 C 1.735999 4.167896 7.189359 2.963321 4.262919 17 C 1.717763 6.240402 9.564619 5.028951 5.928023 18 C 2.540231 6.274856 8.846411 4.134958 5.338600 19 C 8.191043 11.527637 12.410923 8.052565 9.166192 20 C 3.985398 7.570115 9.576353 4.820779 6.047580 21 C 4.698848 8.635690 10.918537 6.137259 7.033899 22 C 6.073530 9.870013 11.737659 7.027424 7.944470 23 C 6.757352 10.156356 11.348656 6.831147 7.990421 24 C 6.293084 9.273967 10.065184 5.680225 7.137400 25 C 4.977057 7.951023 9.106327 4.542160 6.114316 26 C 5.237175 2.370959 3.619282 2.352255 2.969693 27 C 6.417428 3.622727 2.345928 2.645530 3.586039 28 C 7.574526 4.074474 1.341556 4.031443 4.587730 29 C 7.795277 3.615827 2.347506 4.941598 5.063320 30 C 6.859041 2.344670 3.606016 4.790957 4.645045 31 C 5.539324 1.354691 4.061545 3.675828 3.635072 32 H 8.040333 6.892393 6.634554 4.726608 3.121391 33 H 6.752790 3.380685 4.819889 4.219706 2.135455 34 H 4.197052 4.772953 5.746889 0.973076 3.156181 35 H 2.829449 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142785 10.642167 6.093057 6.854642 37 H 4.420108 8.620821 11.417256 6.629234 7.276911 38 H 6.774694 10.722897 12.777713 8.047480 8.791822 39 H 7.120378 9.736871 9.936247 5.870918 7.470531 40 H 4.915592 7.350735 8.112016 3.693087 5.618123 41 H 6.585804 4.512556 2.588095 2.256525 3.704497 42 H 8.827942 4.507057 2.584959 5.983988 6.025380 43 H 7.278153 2.555346 4.507364 5.757015 5.377797 44 H 4.105857 2.295230 6.118576 3.357970 2.080315 45 H 3.526873 3.832188 6.739248 2.715680 2.044150 46 H 4.207843 4.675080 5.556786 2.570019 5.122944 47 H 3.480975 4.404513 6.601879 3.911972 5.939083 48 H 4.616949 3.535663 4.887083 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447652 6.414598 0.000000 9 N 9.190161 11.290130 7.630519 0.000000 10 C 1.319282 1.359561 5.732015 9.979160 0.000000 11 C 2.202630 1.318566 5.645619 11.345945 2.086793 12 C 2.430019 3.601009 3.344892 10.006697 3.469656 13 C 3.282663 4.356650 2.974065 10.027438 4.252446 14 C 4.606998 5.853981 2.479455 10.053553 5.703580 15 C 5.700234 6.844387 3.167965 10.355548 6.711069 16 C 4.724343 6.414004 1.300721 8.886790 5.983588 17 C 6.065139 8.057261 2.307928 7.753767 7.382716 18 C 5.265429 7.373969 1.381142 6.861435 6.570158 19 C 8.260928 10.415245 6.489955 1.157538 9.132955 20 C 5.649288 7.878214 2.466404 5.387165 6.875787 21 C 6.560157 8.810366 3.730928 4.830873 7.750913 22 C 7.282468 9.536645 4.876415 3.507834 8.368213 23 C 7.200766 9.415336 5.083659 2.596174 8.190229 24 C 6.378801 8.546098 4.250992 3.510431 7.362552 25 C 5.547786 7.735181 2.869658 4.834082 6.661008 26 C 3.987745 4.264528 4.440454 11.389586 4.582986 27 C 4.332515 4.299990 5.227952 11.612539 4.652976 28 C 5.402573 4.840033 6.576725 12.943875 5.477669 29 C 6.096978 5.319721 7.230971 14.001157 6.166658 30 C 5.857404 5.286999 6.687474 13.824777 6.113164 31 C 4.870275 4.779165 5.350011 12.580553 5.370571 32 H 2.098774 2.151100 6.358159 9.699272 1.080449 33 H 3.230766 2.148938 6.126410 12.281179 3.148186 34 H 3.150496 4.899660 2.014176 8.194374 4.260269 35 H 5.106708 6.113583 3.321533 10.946371 6.145228 36 H 6.940935 8.957853 3.350043 7.703747 8.247801 37 H 6.925727 9.130307 4.066798 5.637159 8.143826 38 H 8.114099 10.352558 5.836260 3.484154 9.172026 39 H 6.637043 8.692170 4.894429 3.489060 7.496852 40 H 5.131380 7.207525 2.519781 5.651058 6.214280 41 H 4.121584 4.356229 4.998769 10.840695 4.443322 42 H 7.034655 6.027890 8.306537 15.012983 6.976945 43 H 6.654320 5.975678 7.432190 14.712742 6.891121 44 H 3.260158 3.978140 4.038417 10.910272 4.128315 45 H 2.507685 4.192817 2.725432 9.139183 3.744963 46 H 5.566469 6.846306 2.972465 9.619749 6.560270 47 H 6.612982 7.848083 3.467492 10.532009 7.687563 48 H 6.029051 6.828491 4.172819 11.314997 6.890311 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823536 3.914539 2.549997 1.534531 0.000000 16 C 5.431634 2.956354 2.519633 1.506445 2.483365 17 C 7.213143 4.762227 4.813499 3.913986 4.678845 18 C 6.667166 4.353033 4.272872 3.670876 4.347066 19 C 10.385658 8.933488 8.946990 8.926931 9.259649 20 C 7.386327 5.330567 5.292674 4.938319 5.478922 21 C 8.372714 6.360325 6.527322 6.144206 6.769040 22 C 9.256047 7.441138 7.598467 7.344076 7.883150 23 C 9.257030 7.635310 7.636882 7.540432 7.922638 24 C 8.374735 6.804512 6.617268 6.602958 6.862181 25 C 7.393674 5.607225 5.359698 5.239841 5.551415 26 C 3.205042 2.505160 1.524030 2.531367 3.009600 27 C 3.569671 3.563510 2.535950 3.625587 3.681189 28 C 4.204112 4.693594 3.806596 4.771749 4.692896 29 C 4.523417 5.049163 4.346903 5.122644 5.146818 30 C 4.235860 4.365413 3.842879 4.415226 4.688499 31 C 3.582364 3.090257 2.554043 3.111854 3.648931 32 H 3.129744 4.454817 5.178715 6.607732 7.554655 33 H 1.081590 2.861299 3.526454 4.816835 5.837205 34 H 4.286247 2.623740 1.931510 2.535163 3.104364 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138295 5.720048 5.871757 4.950026 5.679492 37 H 8.608156 6.503355 6.806558 6.303175 7.046142 38 H 10.094326 8.299877 8.557981 8.275949 8.865314 39 H 8.629123 7.271554 6.968775 7.084552 7.205273 40 H 6.840825 5.127823 4.648323 4.614643 4.772343 41 H 3.862411 3.811517 2.736678 3.877045 3.824732 42 H 5.346667 6.093769 5.429759 6.175058 6.117193 43 H 4.899803 5.042317 4.687669 5.084944 5.405494 44 H 2.747931 1.091580 2.187542 2.818089 4.240465 45 H 3.314352 1.091654 2.179216 2.761390 4.184374 46 H 5.982372 4.193080 2.765703 2.163124 1.091755 47 H 6.787216 4.713366 3.502532 2.171119 1.092226 48 H 5.787528 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721930 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420837 23 C 6.316095 5.196789 4.265290 1.438636 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237168 5.763763 10.335496 6.785588 27 C 4.890112 7.258679 6.596398 10.621766 7.433172 28 C 6.140460 8.542991 7.946295 11.971168 8.814872 29 C 6.575292 8.973362 8.565770 12.989013 9.583414 30 C 5.852854 8.173782 7.947287 12.763679 9.096318 31 C 4.503861 6.808000 6.584597 11.500503 7.753968 32 H 6.773957 7.998838 7.095083 8.946369 7.191442 33 H 5.693394 7.603811 7.196350 11.290222 8.066531 34 H 2.520436 4.276883 3.260453 7.141398 3.854667 35 H 2.120298 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737756 2.724222 4.589512 2.159782 38 H 6.862663 5.071583 4.650640 2.671212 3.405930 39 H 6.184770 5.878039 4.636286 2.673148 3.405366 40 H 3.773060 4.023583 2.683426 4.600161 2.149240 41 H 4.929687 7.190513 6.351825 9.893570 7.003713 42 H 7.640946 10.040323 9.644301 14.015370 10.657397 43 H 6.484591 8.710034 8.627452 13.633666 9.850295 44 H 3.350856 5.077167 4.945559 9.820692 6.065254 45 H 2.564661 3.917647 3.498754 8.054179 4.423624 46 H 2.756094 4.794448 4.178845 8.560520 5.074255 47 H 2.696591 4.495717 4.397935 9.428083 5.583103 48 H 3.437421 5.712127 5.401741 10.235183 6.524652 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093790 9.061953 7.971354 6.754721 27 C 8.751031 9.672310 9.444914 8.241359 7.146394 28 C 10.132831 11.058627 10.814645 9.593375 8.518175 29 C 10.859760 11.884552 11.769889 10.607416 9.452309 30 C 10.304332 11.425936 11.472122 10.405686 9.165772 31 C 8.940045 10.082325 10.183045 9.164742 7.896081 32 H 7.982300 8.432859 8.146292 7.365690 6.854241 33 H 9.077826 10.047899 10.109689 9.213135 8.150485 34 H 5.174323 6.057496 5.889042 4.773827 3.597125 35 H 6.796317 8.068477 8.396096 7.547151 6.170819 36 H 2.925986 4.245392 5.259719 5.275303 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343133 9.149843 8.788603 7.530007 6.536110 42 H 11.939421 12.954798 12.814470 11.632902 10.497714 43 H 11.007511 12.181122 12.313519 11.296700 10.024910 44 H 7.008691 8.169662 8.492670 7.736763 6.502424 45 H 5.355993 6.449627 6.740528 6.029420 4.845800 46 H 6.431666 7.417023 7.286558 6.129630 4.898107 47 H 6.784150 7.936657 8.077211 7.109252 5.797302 48 H 7.829251 8.930234 8.921031 7.809542 6.527342 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554545 5.485319 6.280366 7.059675 7.113789 33 H 3.026883 3.487302 3.855215 3.856307 3.435123 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.288000 8.332395 9.610025 10.006617 9.160418 37 H 8.325723 9.172183 10.535261 11.145503 10.466506 38 H 10.066373 10.689641 12.075837 12.870029 12.364827 39 H 8.212234 8.300843 9.605821 10.714745 10.652783 40 H 5.947411 6.223829 7.576534 8.563047 8.369556 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975058 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687098 6.109394 5.412457 46 H 3.350324 3.701517 4.811671 5.527904 5.299256 47 H 4.010481 4.736432 5.665493 5.999398 5.443902 48 H 2.669618 3.181066 3.946563 4.291777 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409397 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886836 4.869235 0.000000 35 H 2.792342 7.124759 4.744675 3.536193 0.000000 36 H 7.799162 8.818226 8.532630 5.316186 5.198979 37 H 9.084522 8.445314 9.245027 5.701592 6.801164 38 H 11.008114 9.197430 10.888864 7.080196 8.937883 39 H 9.483484 7.405194 9.496095 5.052325 8.091734 40 H 7.155458 6.468671 7.561418 2.809070 5.629089 41 H 3.371488 5.128937 4.060110 3.180577 4.515075 42 H 3.388359 7.822331 4.617703 6.935595 6.025901 43 H 2.133850 7.911376 3.967271 6.558013 4.529555 44 H 2.788526 5.163079 2.713082 3.618780 2.592108 45 H 4.095022 4.590955 3.806556 2.511053 3.091580 46 H 4.293507 7.293227 6.157308 2.655546 3.062373 47 H 4.447099 8.529560 6.765455 3.931343 2.517696 48 H 3.119440 7.773441 5.643897 3.749575 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711934 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267233 8.877238 10.190193 7.484665 5.566155 42 H 11.068927 12.228637 13.944421 11.701676 9.589290 43 H 9.644349 11.083473 13.086459 11.598450 9.273418 44 H 5.964893 7.004252 8.971387 8.266991 6.075190 45 H 4.825033 5.460605 7.270232 6.604216 4.538285 46 H 5.807124 6.867425 8.445344 6.357627 4.011014 47 H 5.388775 6.974133 8.871884 7.525373 5.128752 48 H 6.710638 8.108241 9.922758 8.076038 5.683285 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947208 4.492620 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530334 6.492392 6.135798 4.755698 4.369867 47 H 4.901907 6.921625 6.028561 4.926376 4.844849 48 H 3.519745 5.195809 4.634680 4.446656 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926711049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000030 0.000010 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2232 1238. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1279 224. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 -0.000004322 -0.000002120 2 9 -0.000001145 -0.000001818 -0.000000527 3 9 0.000001934 0.000004328 0.000001526 4 8 0.000000727 0.000001241 0.000000396 5 7 -0.000002849 0.000001123 0.000001451 6 7 -0.000002947 0.000001883 0.000001766 7 7 -0.000004067 0.000003192 0.000002826 8 7 0.000000762 -0.000001249 -0.000000818 9 7 0.000001168 0.000001588 0.000000352 10 6 -0.000003694 0.000003197 0.000002789 11 6 -0.000003544 0.000001817 0.000002046 12 6 -0.000001947 -0.000000360 0.000000434 13 6 -0.000000039 0.000000053 0.000000057 14 6 0.000000952 -0.000001527 -0.000001034 15 6 0.000002853 -0.000001151 -0.000001439 16 6 0.000000593 -0.000002223 -0.000001263 17 6 0.000000027 -0.000003924 -0.000001904 18 6 0.000000455 -0.000002248 -0.000001277 19 6 0.000001353 0.000000682 0.000000372 20 6 0.000000561 -0.000001441 -0.000000868 21 6 -0.000000179 -0.000002236 -0.000001140 22 6 -0.000000194 -0.000001388 -0.000000693 23 6 0.000000818 0.000000165 -0.000000323 24 6 0.000001640 0.000000956 -0.000000260 25 6 0.000001397 0.000000179 -0.000000392 26 6 0.000000206 0.000000648 0.000000261 27 6 0.000001067 0.000002200 0.000000756 28 6 0.000001178 0.000002821 0.000000984 29 6 0.000000588 0.000001872 0.000000747 30 6 -0.000000176 0.000000280 0.000000227 31 6 -0.000000432 -0.000000238 -0.000000069 32 1 -0.000004012 0.000004162 0.000003307 33 1 -0.000003480 0.000001345 0.000001753 34 1 0.000000681 0.000000855 0.000000191 35 1 0.000000309 -0.000002438 -0.000001319 36 1 -0.000000272 -0.000004866 -0.000002324 37 1 -0.000000882 -0.000003463 -0.000001412 38 1 -0.000000564 -0.000002107 -0.000000797 39 1 0.000002377 0.000002122 0.000000333 40 1 0.000002048 0.000000753 -0.000000256 41 1 0.000001496 0.000003005 0.000001024 42 1 0.000000739 0.000002361 0.000000946 43 1 -0.000000701 -0.000000507 -0.000000020 44 1 -0.000002599 -0.000001266 0.000000172 45 1 -0.000002173 -0.000000851 0.000000256 46 1 0.000003418 -0.000000195 -0.000001170 47 1 0.000003465 -0.000002257 -0.000002194 48 1 0.000003100 -0.000000753 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004866 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000067 Search for a local minimum. Step number 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= -2.23D-11 DEPred=-3.63D-11 R= 6.14D-01 Trust test= 6.14D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.06017944D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53894 0.46106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 -0.00000 0.00000 2.49308 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 -0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 -0.00000 -0.00000 0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 -0.00000 0.00000 -0.00000 0.02456 D103 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 -0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 -0.00000 0.00000 3.10557 D107 -3.12988 0.00000 -0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D110 0.00198 0.00000 -0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 -0.00000 0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 -0.00000 0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 -0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.648259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963186 7.935115 6.652487 2 9 0 -2.032110 10.792603 2.892855 3 9 0 2.331510 9.568300 -0.072477 4 8 0 1.107676 8.410863 4.417637 5 7 0 1.139622 11.153837 5.063910 6 7 0 2.169630 10.877867 5.888348 7 7 0 2.736013 12.511825 4.433116 8 7 0 -0.479094 7.355695 6.488460 9 7 0 3.707071 4.240246 12.055760 10 6 0 3.099870 11.716676 5.474151 11 6 0 1.497574 12.123456 4.200620 12 6 0 -0.086601 10.387370 5.130833 13 6 0 -0.046797 9.169952 4.171859 14 6 0 -1.327769 8.298849 4.358223 15 6 0 -1.293984 7.069446 3.440502 16 6 0 -1.458103 7.853040 5.791277 17 6 0 -2.195149 7.250748 8.028158 18 6 0 -0.874528 7.014087 7.766931 19 6 0 2.936004 4.712708 11.333174 20 6 0 0.108770 6.431315 8.698231 21 6 0 -0.140803 6.387407 10.075632 22 6 0 0.780796 5.822364 10.942783 23 6 0 1.975726 5.298489 10.436289 24 6 0 2.241176 5.346183 9.063908 25 6 0 1.310420 5.910289 8.204089 26 6 0 0.049442 9.668488 2.734894 27 6 0 1.164442 9.370389 1.952903 28 6 0 1.249228 9.868025 0.661419 29 6 0 0.262423 10.663499 0.101323 30 6 0 -0.854614 10.967684 0.872874 31 6 0 -0.938847 10.468386 2.161524 32 1 0 4.072655 11.761299 5.942199 33 1 0 0.829900 12.506553 3.440828 34 1 0 1.008735 8.009100 5.298360 35 1 0 -2.196734 8.914584 4.111034 36 1 0 -2.751953 7.043075 8.929600 37 1 0 -1.053467 6.814201 10.477911 38 1 0 0.587578 5.791347 12.009053 39 1 0 3.170304 4.940277 8.680056 40 1 0 1.505466 5.945657 7.138549 41 1 0 1.961414 8.760557 2.358329 42 1 0 0.373055 11.032164 -0.911267 43 1 0 -1.659537 11.585437 0.492356 44 1 0 -0.930249 11.037342 4.891376 45 1 0 -0.179692 10.045029 6.163231 46 1 0 -0.401067 6.477162 3.649855 47 1 0 -2.177347 6.448413 3.604656 48 1 0 -1.274229 7.375613 2.392142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813207 0.000000 3 F 8.713566 5.416022 0.000000 4 O 4.668277 4.225625 4.795681 0.000000 5 N 5.451310 3.860551 5.506087 2.818261 0.000000 6 N 5.965693 5.160898 6.105130 3.062164 1.347877 7 N 7.638897 5.297465 5.397067 4.412439 2.188721 8 N 2.556041 5.210812 7.472684 2.814165 4.367546 9 N 9.345574 12.642405 13.318200 9.082501 10.162455 10 C 7.242190 5.818438 5.997581 4.001682 2.080302 11 C 6.591830 3.992504 5.048132 3.739314 1.346685 12 C 4.074767 2.992953 5.795910 2.416925 1.447609 13 C 4.022892 2.865365 4.881538 1.403364 2.477730 14 C 2.840869 2.976946 5.884974 2.438743 3.838876 15 C 3.721891 3.834924 5.632893 2.919274 5.023957 16 C 1.735999 4.167896 7.189359 2.963321 4.262921 17 C 1.717763 6.240404 9.564621 5.028954 5.928032 18 C 2.540231 6.274854 8.846412 4.134959 5.338600 19 C 8.191043 11.527630 12.410925 8.052564 9.166177 20 C 3.985398 7.570111 9.576354 4.820779 6.047574 21 C 4.698848 8.635686 10.918540 6.137262 7.033896 22 C 6.073529 9.870007 11.737662 7.027425 7.944464 23 C 6.757352 10.156349 11.348658 6.831146 7.990408 24 C 6.293084 9.273961 10.065185 5.680221 7.137383 25 C 4.977057 7.951019 9.106328 4.542157 6.114302 26 C 5.237179 2.370959 3.619282 2.352255 2.969692 27 C 6.417430 3.622727 2.345928 2.645530 3.586038 28 C 7.574528 4.074474 1.341556 4.031443 4.587729 29 C 7.795279 3.615827 2.347506 4.941598 5.063317 30 C 6.859044 2.344670 3.606016 4.790957 4.645043 31 C 5.539328 1.354691 4.061545 3.675827 3.635069 32 H 8.040351 6.892389 6.634543 4.726606 3.121391 33 H 6.752799 3.380680 4.819904 4.219715 2.135455 34 H 4.197057 4.772953 5.746889 0.973076 3.156179 35 H 2.829450 2.244553 6.199524 3.356615 4.129588 36 H 2.454710 7.142788 10.642168 6.093061 6.854654 37 H 4.420107 8.620818 11.417260 6.629238 7.276915 38 H 6.774694 10.722891 12.777717 8.047482 8.791818 39 H 7.120379 9.736864 9.936247 5.870912 7.470509 40 H 4.915592 7.350731 8.112015 3.693080 5.618105 41 H 6.585805 4.512556 2.588095 2.256525 3.704497 42 H 8.827944 4.507056 2.584959 5.983988 6.025377 43 H 7.278156 2.555346 4.507364 5.757014 5.377794 44 H 4.105869 2.295230 6.118578 3.357970 2.080314 45 H 3.526889 3.832189 6.739247 2.715679 2.044150 46 H 4.207836 4.675081 5.556785 2.570019 5.122945 47 H 3.480962 4.404513 6.601877 3.911971 5.939084 48 H 4.616942 3.535663 4.887082 3.293607 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447647 6.414595 0.000000 9 N 9.190142 11.290114 7.630520 0.000000 10 C 1.319282 1.359562 5.732012 9.979142 0.000000 11 C 2.202630 1.318566 5.645615 11.345929 2.086793 12 C 2.430019 3.601009 3.344885 10.006682 3.469656 13 C 3.282660 4.356651 2.974062 10.027433 4.252444 14 C 4.606997 5.853982 2.479455 10.053554 5.703580 15 C 5.700232 6.844389 3.167970 10.355559 6.711068 16 C 4.724346 6.414007 1.300721 8.886791 5.983591 17 C 6.065153 8.057272 2.307928 7.753767 7.382730 18 C 5.265432 7.373972 1.381142 6.861435 6.570162 19 C 8.260911 10.415230 6.489956 1.157538 9.132939 20 C 5.649284 7.878212 2.466404 5.387166 6.875785 21 C 6.560159 8.810366 3.730928 4.830874 7.750916 22 C 7.282464 9.536641 4.876415 3.507834 8.368211 23 C 7.200752 9.415325 5.083659 2.596174 8.190216 24 C 6.378779 8.546082 4.250992 3.510431 7.362532 25 C 5.547768 7.735169 2.869659 4.834082 6.660993 26 C 3.987740 4.264527 4.440452 11.389583 4.582981 27 C 4.332508 4.299991 5.227952 11.612539 4.652970 28 C 5.402565 4.840032 6.576725 12.943875 5.477662 29 C 6.096971 5.319718 7.230970 14.001155 6.166650 30 C 5.857397 5.286994 6.687473 13.824773 6.113157 31 C 4.870270 4.779161 5.350009 12.580548 5.370565 32 H 2.098774 2.151100 6.358156 9.699253 1.080449 33 H 3.230766 2.148938 6.126407 12.281165 3.148186 34 H 3.150491 4.899661 2.014177 8.194372 4.260267 35 H 5.106707 6.113582 3.321532 10.946370 6.145228 36 H 6.940953 8.957867 3.350043 7.703747 8.247818 37 H 6.925737 9.130314 4.066798 5.637159 8.143837 38 H 8.114100 10.352556 5.836260 3.484154 9.172027 39 H 6.637014 8.692148 4.894430 3.489060 7.496824 40 H 5.131356 7.207509 2.519782 5.651058 6.214258 41 H 4.121576 4.356233 4.998769 10.840697 4.443317 42 H 7.034647 6.027886 8.306536 15.012982 6.976937 43 H 6.654314 5.975671 7.432188 14.712736 6.891114 44 H 3.260159 3.978138 4.038409 10.910255 4.128315 45 H 2.507687 4.192817 2.725423 9.139165 3.744965 46 H 5.566466 6.846308 2.972472 9.619763 6.560269 47 H 6.612981 7.848084 3.467499 10.532024 7.687563 48 H 6.029047 6.828492 4.172824 11.315008 6.890308 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333031 1.550266 0.000000 14 C 4.757628 2.549382 1.560270 0.000000 15 C 5.823538 3.914539 2.549997 1.534531 0.000000 16 C 5.431636 2.956354 2.519634 1.506445 2.483365 17 C 7.213150 4.762233 4.813502 3.913986 4.678842 18 C 6.667166 4.353032 4.272872 3.670877 4.347068 19 C 10.385644 8.933474 8.946986 8.926932 9.259659 20 C 7.386322 5.330560 5.292672 4.938319 5.478928 21 C 8.372712 6.360321 6.527322 6.144206 6.769044 22 C 9.256041 7.441130 7.598465 7.344076 7.883156 23 C 9.257018 7.635297 7.636878 7.540433 7.922647 24 C 8.374720 6.804497 6.617263 6.602959 6.862192 25 C 7.393662 5.607212 5.359694 5.239842 5.551425 26 C 3.205044 2.505160 1.524030 2.531367 3.009600 27 C 3.569677 3.563510 2.535950 3.625586 3.681188 28 C 4.204116 4.693594 3.806596 4.771749 4.692896 29 C 4.523418 5.049163 4.346903 5.122643 5.146818 30 C 4.235858 4.365413 3.842879 4.415225 4.688499 31 C 3.582363 3.090257 2.554043 3.111854 3.648931 32 H 3.129744 4.454817 5.178712 6.607731 7.554653 33 H 1.081590 2.861298 3.526459 4.816837 5.837209 34 H 4.286249 2.623737 1.931509 2.535165 3.104368 35 H 4.894160 2.767987 2.165905 1.093312 2.160811 36 H 8.138305 5.720056 5.871761 4.950026 5.679487 37 H 8.608158 6.503354 6.806559 6.303175 7.046143 38 H 10.094322 8.299871 8.557980 8.275949 8.865320 39 H 8.629104 7.271536 6.968768 7.084554 7.205287 40 H 6.840811 5.127808 4.648316 4.614645 4.772355 41 H 3.862419 3.811518 2.736678 3.877044 3.824731 42 H 5.346668 6.093769 5.429759 6.175058 6.117193 43 H 4.899799 5.042317 4.687669 5.084944 5.405494 44 H 2.747929 1.091580 2.187542 2.818088 4.240465 45 H 3.314351 1.091653 2.179216 2.761391 4.184375 46 H 5.982376 4.193080 2.765703 2.163124 1.091755 47 H 6.787218 4.713366 3.502532 2.171119 1.092226 48 H 5.787530 4.240469 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738378 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420837 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538873 4.937725 3.764527 2.456349 2.420411 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237171 5.763763 10.335493 6.785587 27 C 4.890113 7.258681 6.596399 10.621766 7.433172 28 C 6.140460 8.542992 7.946295 11.971168 8.814872 29 C 6.575292 8.973363 8.565770 12.989012 9.583414 30 C 5.852854 8.173784 7.947286 12.763675 9.096317 31 C 4.503861 6.808002 6.584597 11.500499 7.753966 32 H 6.773960 7.998854 7.095089 8.946352 7.191441 33 H 5.693395 7.603815 7.196349 11.290209 8.066526 34 H 2.520438 4.276887 3.260456 7.141397 3.854668 35 H 2.120298 4.255844 4.327320 9.806124 5.703012 36 H 3.489866 1.079702 2.208475 6.600048 2.934538 37 H 4.817412 2.737755 2.724222 4.589512 2.159782 38 H 6.862663 5.071583 4.650640 2.671213 3.405930 39 H 6.184771 5.878039 4.636286 2.673149 3.405366 40 H 3.773062 4.023583 2.683426 4.600161 2.149240 41 H 4.929687 7.190515 6.351827 9.893571 7.003715 42 H 7.640946 10.040324 9.644301 14.015369 10.657397 43 H 6.484591 8.710035 8.627452 13.633662 9.850292 44 H 3.350855 5.077172 4.945555 9.820676 6.065245 45 H 2.564663 3.917656 3.498752 8.054162 4.423615 46 H 2.756094 4.794445 4.178848 8.560534 5.074263 47 H 2.696590 4.495712 4.397938 9.428097 5.583111 48 H 3.437421 5.712124 5.401743 10.235194 6.524657 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093788 9.061951 7.971350 6.754718 27 C 8.751033 9.672312 9.444914 8.241358 7.146392 28 C 10.132833 11.058628 10.814645 9.593374 8.518174 29 C 10.859760 11.884551 11.769888 10.607414 9.452307 30 C 10.304331 11.425934 11.472119 10.405683 9.165770 31 C 8.940043 10.082322 10.183041 9.164738 7.896078 32 H 7.982306 8.432859 8.146279 7.365669 6.854225 33 H 9.077821 10.047892 10.109678 9.213122 8.150476 34 H 5.174326 6.057498 5.889040 4.773823 3.597121 35 H 6.796315 8.068475 8.396095 7.547151 6.170819 36 H 2.925986 4.245392 5.259718 5.275302 4.279304 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146542 1.083821 41 H 8.343136 9.149846 8.788604 7.530007 6.536109 42 H 11.939421 12.954797 12.814469 11.632900 10.497713 43 H 11.007508 12.181119 12.313515 11.296696 10.024907 44 H 7.008683 8.169651 8.492656 7.736747 6.502411 45 H 5.355987 6.449617 6.740512 6.029402 4.845783 46 H 6.431672 7.417032 7.286571 6.129644 4.898120 47 H 6.784155 7.936665 8.077224 7.109267 5.797316 48 H 7.829255 8.930240 8.921040 7.809553 6.527351 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554539 5.485311 6.280355 7.059665 7.113780 33 H 3.026891 3.487315 3.855227 3.856316 3.435126 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739971 4.020298 4.968254 5.018361 4.062289 36 H 7.288003 8.332397 9.610027 10.006618 9.160420 37 H 8.325724 9.172185 10.535263 11.145504 10.466505 38 H 10.066372 10.689643 12.075839 12.870029 12.364825 39 H 8.212229 8.300841 9.605820 10.714742 10.652779 40 H 5.947407 6.223826 7.576532 8.563045 8.369553 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950438 4.019817 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350324 3.701517 4.811671 5.527903 5.299256 47 H 4.010481 4.736431 5.665493 5.999397 5.443902 48 H 2.669618 3.181065 3.946562 4.291776 3.922655 31 32 33 34 35 31 C 0.000000 32 H 6.409390 0.000000 33 H 2.986505 4.162658 0.000000 34 H 4.436317 4.886832 4.869240 0.000000 35 H 2.792342 7.124759 4.744674 3.536195 0.000000 36 H 7.799165 8.818246 8.532636 5.316190 5.198980 37 H 9.084521 8.445329 9.245025 5.701597 6.801161 38 H 11.008111 9.197434 10.888857 7.080198 8.937881 39 H 9.483479 7.405162 9.496080 5.052318 8.091735 40 H 7.155454 6.468648 7.561408 2.809063 5.629090 41 H 3.371487 5.128929 4.060125 3.180577 4.515074 42 H 3.388359 7.822319 4.617711 6.935595 6.025900 43 H 2.133850 7.911367 3.967270 6.558013 4.529555 44 H 2.788526 5.163080 2.713078 3.618777 2.592107 45 H 4.095022 4.590957 3.806554 2.511049 3.091581 46 H 4.293507 7.293225 6.157315 2.655550 3.062373 47 H 4.447099 8.529559 6.765458 3.931347 2.517696 48 H 3.119440 7.773436 5.643903 3.749578 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711934 2.466507 0.000000 39 H 6.289448 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267235 8.877242 10.190197 7.484663 5.566153 42 H 11.068928 12.228637 13.944421 11.701674 9.589288 43 H 9.644351 11.083471 13.086455 11.598445 9.273416 44 H 5.964900 7.004248 8.971377 8.266973 6.075176 45 H 4.825045 5.460605 7.270224 6.604194 4.538266 46 H 5.807119 6.867429 8.445352 6.357644 4.011029 47 H 5.388768 6.974134 8.871890 7.525392 5.128769 48 H 6.710634 8.108242 9.922763 8.076051 5.683297 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492620 0.000000 45 H 4.550987 7.164390 6.059836 1.779224 0.000000 46 H 3.530333 6.492391 6.135798 4.755697 4.369868 47 H 4.901906 6.921625 6.028561 4.926375 4.844850 48 H 3.519744 5.195808 4.634680 4.446656 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367021 0.0722909 0.0649814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927539139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000013 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3589 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 -0.000004253 -0.000002107 2 9 -0.000001170 -0.000001823 -0.000000546 3 9 0.000001971 0.000004342 0.000001512 4 8 0.000000716 0.000001275 0.000000433 5 7 -0.000002854 0.000001110 0.000001401 6 7 -0.000002992 0.000002046 0.000001911 7 7 -0.000004031 0.000003116 0.000002766 8 7 0.000000753 -0.000001367 -0.000001009 9 7 0.000001170 0.000001523 0.000000343 10 6 -0.000003702 0.000003229 0.000002836 11 6 -0.000003513 0.000001741 0.000001998 12 6 -0.000001934 -0.000000406 0.000000417 13 6 -0.000000050 0.000000068 -0.000000029 14 6 0.000000914 -0.000001552 -0.000000985 15 6 0.000002844 -0.000001142 -0.000001451 16 6 0.000000510 -0.000002191 -0.000001284 17 6 -0.000000033 -0.000003826 -0.000001901 18 6 0.000000420 -0.000002265 -0.000001162 19 6 0.000001055 0.000000915 0.000000103 20 6 0.000000608 -0.000001436 -0.000000900 21 6 -0.000000134 -0.000002241 -0.000001027 22 6 0.000000057 -0.000001492 -0.000000767 23 6 0.000000890 0.000000097 -0.000000243 24 6 0.000001599 0.000000900 0.000000014 25 6 0.000001487 0.000000127 -0.000000374 26 6 0.000000264 0.000000653 0.000000207 27 6 0.000000987 0.000002251 0.000000826 28 6 0.000001184 0.000002785 0.000001052 29 6 0.000000609 0.000001873 0.000000689 30 6 -0.000000253 0.000000279 0.000000239 31 6 -0.000000337 -0.000000322 0.000000024 32 1 -0.000004042 0.000004192 0.000003325 33 1 -0.000003455 0.000001309 0.000001714 34 1 0.000000692 0.000000855 0.000000186 35 1 0.000000333 -0.000002468 -0.000001314 36 1 -0.000000267 -0.000004845 -0.000002297 37 1 -0.000000897 -0.000003423 -0.000001414 38 1 -0.000000571 -0.000002081 -0.000000858 39 1 0.000002308 0.000002121 0.000000325 40 1 0.000002032 0.000000750 -0.000000283 41 1 0.000001498 0.000003045 0.000001010 42 1 0.000000734 0.000002361 0.000000923 43 1 -0.000000728 -0.000000515 -0.000000042 44 1 -0.000002602 -0.000001261 0.000000175 45 1 -0.000002169 -0.000000842 0.000000268 46 1 0.000003414 -0.000000194 -0.000001172 47 1 0.000003484 -0.000002248 -0.000002197 48 1 0.000003102 -0.000000767 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004845 RMS 0.000001836 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 0.000000042 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= -4.59D-11 DEPred=-1.65D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.35579522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 -0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 0.00000 0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 -0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89791 -0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20443 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 -0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 -0.00000 0.00000 0.00000 0.00000 2.09316 A59 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A60 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A62 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A63 2.10434 -0.00000 0.00000 0.00000 0.00000 2.10434 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A66 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A67 2.12995 -0.00000 0.00000 -0.00000 -0.00000 2.12995 A68 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A69 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A70 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A71 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A72 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A73 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A74 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A75 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 A76 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A77 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 -0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 -0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 0.00000 0.00000 0.00000 0.00000 3.12152 D3 0.00741 -0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18402 -0.00000 0.00000 0.00002 0.00002 1.18403 D6 -0.93947 0.00000 0.00000 0.00002 0.00002 -0.93946 D7 -3.03589 -0.00000 0.00000 0.00002 0.00002 -3.03588 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.827332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963167 7.935173 6.652510 2 9 0 -2.032121 10.792581 2.892835 3 9 0 2.331525 9.568300 -0.072468 4 8 0 1.107682 8.410888 4.417652 5 7 0 1.139602 11.153862 5.063907 6 7 0 2.169595 10.877917 5.888372 7 7 0 2.736001 12.511841 4.433111 8 7 0 -0.479091 7.355691 6.488462 9 7 0 3.707058 4.240173 12.055734 10 6 0 3.099839 11.716720 5.474174 11 6 0 1.497567 12.123461 4.200600 12 6 0 -0.086617 10.387389 5.130824 13 6 0 -0.046797 9.169963 4.171861 14 6 0 -1.327761 8.298849 4.358227 15 6 0 -1.293960 7.069439 3.440516 16 6 0 -1.458096 7.853053 5.791284 17 6 0 -2.195132 7.250800 8.028179 18 6 0 -0.874520 7.014103 7.766940 19 6 0 2.935995 4.712651 11.333155 20 6 0 0.108774 6.431314 8.698233 21 6 0 -0.140787 6.387413 10.075636 22 6 0 0.780807 5.822353 10.942780 23 6 0 1.975721 5.298451 10.436277 24 6 0 2.241161 5.346138 9.063893 25 6 0 1.310409 5.910261 8.204081 26 6 0 0.049443 9.668487 2.734892 27 6 0 1.164450 9.370393 1.952908 28 6 0 1.249236 9.868019 0.661421 29 6 0 0.262426 10.663478 0.101314 30 6 0 -0.854618 10.967658 0.872857 31 6 0 -0.938852 10.468370 2.161511 32 1 0 4.072614 11.761359 5.942240 33 1 0 0.829907 12.506536 3.440784 34 1 0 1.008735 8.009120 5.298373 35 1 0 -2.196731 8.914574 4.111029 36 1 0 -2.751931 7.043148 8.929629 37 1 0 -1.053439 6.814226 10.477923 38 1 0 0.587598 5.791341 12.009052 39 1 0 3.170277 4.940211 8.680034 40 1 0 1.505446 5.945623 7.138540 41 1 0 1.961427 8.760573 2.358343 42 1 0 0.373058 11.032137 -0.911279 43 1 0 -1.659545 11.585399 0.492331 44 1 0 -0.930268 11.037354 4.891353 45 1 0 -0.179716 10.045057 6.163224 46 1 0 -0.401040 6.477164 3.649879 47 1 0 -2.177319 6.448400 3.604672 48 1 0 -1.274203 7.375597 2.392154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813188 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668266 4.225624 4.795683 0.000000 5 N 5.451268 3.860558 5.506091 2.818257 0.000000 6 N 5.965642 5.160905 6.105157 3.062174 1.347877 7 N 7.638856 5.297479 5.397061 4.412422 2.188721 8 N 2.556041 5.210820 7.472683 2.814168 4.367565 9 N 9.345574 12.642426 13.318195 9.082506 10.162508 10 C 7.242142 5.818450 5.997604 4.001681 2.080302 11 C 6.591795 3.992516 5.048113 3.739294 1.346685 12 C 4.074730 2.992952 5.795910 2.416925 1.447609 13 C 4.022877 2.865364 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884975 2.438744 3.838876 15 C 3.721915 3.834922 5.632895 2.919275 5.023957 16 C 1.735999 4.167894 7.189359 2.963319 4.262916 17 C 1.717763 6.240396 9.564618 5.028945 5.928006 18 C 2.540230 6.274857 8.846409 4.134956 5.338602 19 C 8.191043 11.527650 12.410920 8.052568 9.166225 20 C 3.985398 7.570121 9.576351 4.820778 6.047594 21 C 4.698849 8.635698 10.918534 6.137256 7.033908 22 C 6.073530 9.870023 11.737655 7.027422 7.944487 23 C 6.757352 10.156366 11.348653 6.831149 7.990450 24 C 6.293083 9.273976 10.065183 5.680231 7.137435 25 C 4.977056 7.951030 9.106327 4.542166 6.114345 26 C 5.237168 2.370959 3.619282 2.352256 2.969697 27 C 6.417424 3.622727 2.345928 2.645531 3.586042 28 C 7.574522 4.074474 1.341556 4.031445 4.587734 29 C 7.795272 3.615827 2.347506 4.941599 5.063324 30 C 6.859033 2.344670 3.606016 4.790957 4.645050 31 C 5.539315 1.354691 4.061545 3.675828 3.635076 32 H 8.040298 6.892401 6.634577 4.726610 3.121391 33 H 6.752773 3.380694 4.819857 4.219688 2.135455 34 H 4.197042 4.772952 5.746890 0.973076 3.156186 35 H 2.829447 2.244550 6.199525 3.356615 4.129589 36 H 2.454710 7.142776 10.642164 6.093051 6.854619 37 H 4.420109 8.620828 11.417252 6.629227 7.276911 38 H 6.774695 10.722907 12.777708 8.047476 8.791836 39 H 7.120378 9.736881 9.936247 5.870928 7.470574 40 H 4.915591 7.350741 8.112017 3.693098 5.618158 41 H 6.585801 4.512556 2.588095 2.256527 3.704499 42 H 8.827937 4.507057 2.584959 5.983989 6.025384 43 H 7.278144 2.555346 4.507364 5.757015 5.377803 44 H 4.105834 2.295227 6.118573 3.357970 2.080315 45 H 3.526841 3.832185 6.739249 2.715681 2.044149 46 H 4.207859 4.675079 5.556788 2.570021 5.122944 47 H 3.481001 4.404510 6.601879 3.911973 5.939083 48 H 4.616964 3.535661 4.887083 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447665 6.414605 0.000000 9 N 9.190201 11.290165 7.630519 0.000000 10 C 1.319282 1.359561 5.732024 9.979199 0.000000 11 C 2.202630 1.318567 5.645629 11.345978 2.086793 12 C 2.430018 3.601009 3.344908 10.006729 3.469656 13 C 3.282668 4.356645 2.974071 10.027448 4.252448 14 C 4.606999 5.853979 2.479454 10.053550 5.703580 15 C 5.700239 6.844382 3.167952 10.355525 6.711070 16 C 4.724338 6.413999 1.300721 8.886790 5.983582 17 C 6.065113 8.057241 2.307928 7.753768 7.382690 18 C 5.265426 7.373967 1.381142 6.861435 6.570153 19 C 8.260964 10.415275 6.489955 1.157538 9.132989 20 C 5.649299 7.878223 2.466404 5.387166 6.875795 21 C 6.560158 8.810370 3.730929 4.830874 7.750912 22 C 7.282479 9.536657 4.876415 3.507835 8.368222 23 C 7.200797 9.415361 5.083659 2.596174 8.190256 24 C 6.378843 8.546128 4.250990 3.510431 7.362590 25 C 5.547821 7.735204 2.869656 4.834082 6.661038 26 C 3.987756 4.264528 4.440457 11.389593 4.582995 27 C 4.332531 4.299985 5.227953 11.612541 4.652988 28 C 5.402590 4.840031 6.576725 12.943876 5.477684 29 C 6.096993 5.319726 7.230972 14.001161 6.166674 30 C 5.857415 5.287007 6.687477 13.824785 6.113178 31 C 4.870284 4.779171 5.350014 12.580563 5.370581 32 H 2.098774 2.151100 6.358167 9.699313 1.080449 33 H 3.230766 2.148938 6.126420 12.281210 3.148186 34 H 3.150507 4.899655 2.014177 8.194378 4.260273 35 H 5.106708 6.113584 3.321534 10.946373 6.145230 36 H 6.940902 8.957827 3.350043 7.703749 8.247767 37 H 6.925713 9.130302 4.066800 5.637160 8.143812 38 H 8.114105 10.352567 5.836260 3.484154 9.172029 39 H 6.637100 8.692211 4.894427 3.489060 7.496905 40 H 5.131427 7.207553 2.519777 5.651058 6.214320 41 H 4.121600 4.356218 4.998770 10.840694 4.443331 42 H 7.034670 6.027895 8.306538 15.012986 6.976962 43 H 6.654330 5.975689 7.432193 14.712752 6.891135 44 H 3.260156 3.978143 4.038435 10.910308 4.128315 45 H 2.507680 4.192817 2.725453 9.139221 3.744961 46 H 5.566475 6.846298 2.972449 9.619719 6.560271 47 H 6.612985 7.848078 3.467477 10.531980 7.687564 48 H 6.029057 6.828486 4.172809 11.314973 6.890315 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333022 1.550266 0.000000 14 C 4.757624 2.549382 1.560270 0.000000 15 C 5.823529 3.914539 2.549997 1.534531 0.000000 16 C 5.431630 2.956353 2.519633 1.506445 2.483365 17 C 7.213128 4.762215 4.813494 3.913986 4.678851 18 C 6.667167 4.353040 4.272874 3.670876 4.347060 19 C 10.385688 8.933518 8.947000 8.926929 9.259628 20 C 7.386338 5.330583 5.292679 4.938317 5.478910 21 C 8.372724 6.360339 6.527325 6.144206 6.769031 22 C 9.256063 7.441157 7.598472 7.344075 7.883137 23 C 9.257055 7.635336 7.636890 7.540430 7.922618 24 C 8.374764 6.804543 6.617278 6.602954 6.862158 25 C 7.393696 5.607251 5.359707 5.239837 5.551394 26 C 3.205037 2.505160 1.524030 2.531366 3.009600 27 C 3.569660 3.563510 2.535950 3.625587 3.681188 28 C 4.204102 4.693594 3.806596 4.771749 4.692896 29 C 4.523414 5.049162 4.346903 5.122643 5.146818 30 C 4.235862 4.365412 3.842878 4.415225 4.688498 31 C 3.582366 3.090256 2.554042 3.111853 3.648930 32 H 3.129744 4.454817 5.178718 6.607733 7.554658 33 H 1.081590 2.861300 3.526443 4.816831 5.837194 34 H 4.286242 2.623745 1.931511 2.535160 3.104358 35 H 4.894162 2.767986 2.165904 1.093312 2.160811 36 H 8.138276 5.720032 5.871750 4.950027 5.679501 37 H 8.608158 6.503361 6.806559 6.303177 7.046139 38 H 10.094341 8.299894 8.557985 8.275949 8.865303 39 H 8.629158 7.271589 6.968787 7.084548 7.205246 40 H 6.840851 5.127853 4.648334 4.614637 4.772317 41 H 3.862395 3.811518 2.736678 3.877046 3.824733 42 H 5.346664 6.093768 5.429759 6.175058 6.117193 43 H 4.899809 5.042316 4.687668 5.084943 5.405493 44 H 2.747936 1.091580 2.187542 2.818091 4.240466 45 H 3.314353 1.091654 2.179216 2.761388 4.184373 46 H 5.982363 4.193080 2.765704 2.163124 1.091755 47 H 6.787211 4.713365 3.502533 2.171118 1.092227 48 H 5.787521 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610108 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403586 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538871 4.937726 3.764527 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763763 10.335502 6.785591 27 C 4.890112 7.258676 6.596398 10.621768 7.433172 28 C 6.140459 8.542988 7.946294 11.971169 8.814871 29 C 6.575291 8.973358 8.565770 12.989017 9.583415 30 C 5.852852 8.173778 7.947287 12.763686 9.096321 31 C 4.503860 6.807995 6.584598 11.500512 7.753972 32 H 6.773950 7.998808 7.095076 8.946404 7.191447 33 H 5.693392 7.603803 7.196354 11.290251 8.066544 34 H 2.520431 4.276875 3.260450 7.141402 3.854666 35 H 2.120299 4.255844 4.327322 9.806127 5.703014 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817415 2.737755 2.724223 4.589512 2.159782 38 H 6.862664 5.071583 4.650640 2.671212 3.405930 39 H 6.184768 5.878039 4.636286 2.673148 3.405366 40 H 3.773057 4.023583 2.683425 4.600162 2.149240 41 H 4.929687 7.190510 6.351824 9.893569 7.003712 42 H 7.640946 10.040320 9.644300 14.015374 10.657398 43 H 6.484589 8.710029 8.627453 13.633676 9.850299 44 H 3.350859 5.077160 4.945569 9.820726 6.065274 45 H 2.564659 3.917631 3.498762 8.054215 4.423645 46 H 2.756093 4.794454 4.178837 8.560493 5.074238 47 H 2.696592 4.495729 4.397929 9.428056 5.583089 48 H 3.437421 5.712133 5.401736 10.235162 6.524640 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790821 2.408246 1.387015 0.000000 26 C 8.042895 9.093793 9.061958 7.971360 6.754726 27 C 8.751030 9.672309 9.444915 8.241361 7.146396 28 C 10.132830 11.058626 10.814645 9.593376 8.518176 29 C 10.859762 11.884554 11.769892 10.607419 9.452311 30 C 10.304336 11.425941 11.472129 10.405691 9.165776 31 C 8.940050 10.082331 10.183052 9.164749 7.896087 32 H 7.982294 8.432864 8.146319 7.365732 6.854272 33 H 9.077840 10.047918 10.109713 9.213159 8.150504 34 H 5.174319 6.057494 5.889045 4.773834 3.597132 35 H 6.796321 8.068481 8.396098 7.547150 6.170818 36 H 2.925986 4.245393 5.259720 5.275305 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873660 3.407017 2.153993 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343129 9.149840 8.788601 7.530008 6.536112 42 H 11.939422 12.954799 12.814472 11.632904 10.497715 43 H 11.007517 12.181129 12.313527 11.296706 10.024914 44 H 7.008710 8.169687 8.492701 7.736795 6.502452 45 H 5.356010 6.449651 6.740561 6.029458 4.845834 46 H 6.431651 7.417004 7.286532 6.129600 4.898081 47 H 6.784140 7.936641 8.077187 7.109222 5.797275 48 H 7.829242 8.930221 8.921012 7.809519 6.527321 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554557 5.485336 6.280387 7.059696 7.113806 33 H 3.026868 3.487275 3.855187 3.856288 3.435115 34 H 3.200808 3.615168 5.001467 5.883198 5.640055 35 H 2.739971 4.020298 4.968254 5.018360 4.062288 36 H 7.287995 8.332391 9.610021 10.006612 9.160412 37 H 8.325724 9.172180 10.535259 11.145504 10.466509 38 H 10.066375 10.689640 12.075836 12.870031 12.364833 39 H 8.212241 8.300848 9.605824 10.714748 10.652789 40 H 5.947417 6.223833 7.576537 8.563049 8.369559 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735682 3.975055 4.899992 4.950433 4.019813 45 H 3.456556 4.470873 5.687098 6.109394 5.412455 46 H 3.350325 3.701519 4.811673 5.527905 5.299257 47 H 4.010480 4.736432 5.665493 5.999397 5.443900 48 H 2.669616 3.181065 3.946562 4.291776 3.922654 31 32 33 34 35 31 C 0.000000 32 H 6.409410 0.000000 33 H 2.986498 4.162658 0.000000 34 H 4.436317 4.886842 4.869227 0.000000 35 H 2.792340 7.124760 4.744677 3.536191 0.000000 36 H 7.799155 8.818187 8.532619 5.316177 5.198979 37 H 9.084526 8.445292 9.245037 5.701585 6.801170 38 H 11.008120 9.197427 10.888883 7.080192 8.937888 39 H 9.483492 7.405254 9.496123 5.052336 8.091733 40 H 7.155462 6.468715 7.561437 2.809084 5.629085 41 H 3.371488 5.128952 4.060080 3.180578 4.515075 42 H 3.388359 7.822353 4.617685 6.935596 6.025900 43 H 2.133850 7.911392 3.967271 6.558013 4.529554 44 H 2.788523 5.163078 2.713091 3.618785 2.592109 45 H 4.095020 4.590952 3.806560 2.511060 3.091576 46 H 4.293507 7.293231 6.157294 2.655538 3.062373 47 H 4.447097 8.529562 6.765447 3.931337 2.517695 48 H 3.119438 7.773447 5.643884 3.749568 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309653 0.000000 38 H 4.711934 2.466506 0.000000 39 H 6.289451 4.958237 4.298490 0.000000 40 H 4.747402 4.295794 4.958643 2.481677 0.000000 41 H 8.267230 8.877233 10.190188 7.484668 5.566160 42 H 11.068923 12.228638 13.944422 11.701678 9.589291 43 H 9.644343 11.083479 13.086467 11.598456 9.273421 44 H 5.964881 7.004266 8.971411 8.267026 6.075218 45 H 4.825013 5.460612 7.270253 6.604259 4.538322 46 H 5.807132 6.867417 8.445326 6.357593 4.010982 47 H 5.388791 6.974132 8.871871 7.525338 5.128719 48 H 6.710647 8.108238 9.922746 8.076010 5.683260 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947203 4.492616 0.000000 45 H 4.550990 7.164389 6.059833 1.779224 0.000000 46 H 3.530336 6.492393 6.135798 4.755699 4.369868 47 H 4.901907 6.921624 6.028559 4.926377 4.844848 48 H 3.519744 5.195808 4.634679 4.446656 4.748145 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925351245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000042 0.000015 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3229 385. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000375 -0.000004295 -0.000002077 2 9 -0.000001235 -0.000001783 -0.000000557 3 9 0.000001851 0.000004327 0.000001618 4 8 0.000000761 0.000001337 0.000000264 5 7 -0.000002660 0.000000815 0.000001467 6 7 -0.000003072 0.000001963 0.000002025 7 7 -0.000004236 0.000003431 0.000003082 8 7 0.000000938 -0.000001312 -0.000000455 9 7 0.000001323 0.000001525 0.000000507 10 6 -0.000003694 0.000002977 0.000002354 11 6 -0.000003276 0.000001984 0.000001879 12 6 -0.000001968 -0.000000192 0.000000497 13 6 0.000000072 -0.000000258 0.000000291 14 6 0.000000841 -0.000001460 -0.000001178 15 6 0.000002783 -0.000001187 -0.000001457 16 6 0.000000768 -0.000002230 -0.000001168 17 6 0.000000140 -0.000003960 -0.000001963 18 6 0.000000471 -0.000002154 -0.000001601 19 6 0.000000784 0.000000979 -0.000000180 20 6 0.000000451 -0.000001416 -0.000000864 21 6 -0.000000224 -0.000002208 -0.000001021 22 6 -0.000000041 -0.000001471 -0.000000671 23 6 0.000001088 0.000000037 -0.000000123 24 6 0.000001682 0.000000908 -0.000000071 25 6 0.000001532 0.000000107 -0.000000453 26 6 0.000000188 0.000000679 0.000000397 27 6 0.000001227 0.000002163 0.000000651 28 6 0.000001287 0.000002883 0.000000779 29 6 0.000000452 0.000001841 0.000000889 30 6 -0.000000083 0.000000285 0.000000132 31 6 -0.000000552 -0.000000039 -0.000000307 32 1 -0.000004062 0.000004134 0.000003303 33 1 -0.000003525 0.000001317 0.000001728 34 1 0.000000639 0.000000829 0.000000190 35 1 0.000000272 -0.000002434 -0.000001303 36 1 -0.000000259 -0.000004852 -0.000002348 37 1 -0.000000851 -0.000003475 -0.000001431 38 1 -0.000000600 -0.000002089 -0.000000837 39 1 0.000002327 0.000002163 0.000000312 40 1 0.000002043 0.000000760 -0.000000209 41 1 0.000001528 0.000002936 0.000001088 42 1 0.000000745 0.000002344 0.000000982 43 1 -0.000000667 -0.000000532 0.000000021 44 1 -0.000002650 -0.000001286 0.000000212 45 1 -0.000002236 -0.000000909 0.000000305 46 1 0.000003494 -0.000000225 -0.000001126 47 1 0.000003500 -0.000002219 -0.000002188 48 1 0.000003078 -0.000000736 -0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004852 RMS 0.000001842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000113 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -1.14D-11 DEPred=-1.83D-11 R= 6.22D-01 Trust test= 6.22D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.39671051D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31196 0.68804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 -0.00000 0.00000 -0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 0.00000 2.92958 R19 2.06279 0.00000 -0.00000 0.00000 -0.00000 2.06279 R20 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 -0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71863 -0.00000 -0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 0.00000 2.61887 R36 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 -0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R40 2.62108 0.00000 -0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 0.00000 2.61867 R48 2.62909 -0.00000 -0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.754330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963180 7.935134 6.652495 2 9 0 -2.032114 10.792596 2.892848 3 9 0 2.331515 9.568300 -0.072473 4 8 0 1.107678 8.410871 4.417642 5 7 0 1.139615 11.153845 5.063909 6 7 0 2.169619 10.877883 5.888355 7 7 0 2.736008 12.511831 4.433115 8 7 0 -0.479093 7.355694 6.488461 9 7 0 3.707067 4.240223 12.055751 10 6 0 3.099860 11.716690 5.474158 11 6 0 1.497571 12.123459 4.200614 12 6 0 -0.086606 10.387376 5.130831 13 6 0 -0.046797 9.169955 4.171860 14 6 0 -1.327767 8.298849 4.358224 15 6 0 -1.293976 7.069443 3.440507 16 6 0 -1.458101 7.853045 5.791279 17 6 0 -2.195144 7.250765 8.028165 18 6 0 -0.874525 7.014092 7.766934 19 6 0 2.936001 4.712690 11.333167 20 6 0 0.108771 6.431315 8.698232 21 6 0 -0.140797 6.387409 10.075633 22 6 0 0.780800 5.822361 10.942782 23 6 0 1.975725 5.298476 10.436285 24 6 0 2.241171 5.346168 9.063903 25 6 0 1.310416 5.910279 8.204086 26 6 0 0.049442 9.668488 2.734894 27 6 0 1.164445 9.370390 1.952905 28 6 0 1.249232 9.868023 0.661420 29 6 0 0.262425 10.663492 0.101320 30 6 0 -0.854615 10.967676 0.872868 31 6 0 -0.938849 10.468381 2.161519 32 1 0 4.072642 11.761318 5.942211 33 1 0 0.829901 12.506548 3.440815 34 1 0 1.008734 8.009106 5.298364 35 1 0 -2.196733 8.914581 4.111033 36 1 0 -2.751946 7.043099 8.929610 37 1 0 -1.053457 6.814210 10.477915 38 1 0 0.587586 5.791346 12.009053 39 1 0 3.170295 4.940255 8.680048 40 1 0 1.505459 5.945645 7.138545 41 1 0 1.961418 8.760562 2.358334 42 1 0 0.373057 11.032155 -0.911271 43 1 0 -1.659539 11.585425 0.492347 44 1 0 -0.930256 11.037346 4.891369 45 1 0 -0.179700 10.045038 6.163229 46 1 0 -0.401059 6.477163 3.649863 47 1 0 -2.177338 6.448409 3.604662 48 1 0 -1.274221 7.375608 2.392146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813202 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668273 4.225625 4.795681 0.000000 5 N 5.451296 3.860554 5.506088 2.818260 0.000000 6 N 5.965677 5.160901 6.105137 3.062167 1.347877 7 N 7.638884 5.297470 5.397066 4.412434 2.188721 8 N 2.556041 5.210816 7.472683 2.814166 4.367552 9 N 9.345574 12.642412 13.318197 9.082502 10.162472 10 C 7.242175 5.818442 5.997587 4.001682 2.080302 11 C 6.591819 3.992508 5.048126 3.739308 1.346685 12 C 4.074755 2.992954 5.795910 2.416925 1.447609 13 C 4.022887 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976946 5.884975 2.438743 3.838876 15 C 3.721899 3.834924 5.632894 2.919274 5.023957 16 C 1.735999 4.167896 7.189359 2.963321 4.262919 17 C 1.717763 6.240403 9.564620 5.028951 5.928024 18 C 2.540231 6.274856 8.846410 4.134958 5.338601 19 C 8.191043 11.527637 12.410922 8.052565 9.166192 20 C 3.985398 7.570115 9.576352 4.820778 6.047580 21 C 4.698848 8.635691 10.918537 6.137259 7.033899 22 C 6.073530 9.870013 11.737658 7.027424 7.944470 23 C 6.757352 10.156356 11.348655 6.831147 7.990421 24 C 6.293084 9.273967 10.065183 5.680224 7.137400 25 C 4.977057 7.951023 9.106326 4.542160 6.114316 26 C 5.237175 2.370959 3.619282 2.352255 2.969693 27 C 6.417428 3.622727 2.345928 2.645530 3.586039 28 C 7.574526 4.074474 1.341556 4.031443 4.587730 29 C 7.795278 3.615827 2.347506 4.941598 5.063320 30 C 6.859041 2.344670 3.606016 4.790957 4.645045 31 C 5.539325 1.354691 4.061545 3.675828 3.635072 32 H 8.040334 6.892393 6.634552 4.726608 3.121391 33 H 6.752790 3.380685 4.819891 4.219707 2.135455 34 H 4.197052 4.772953 5.746889 0.973076 3.156182 35 H 2.829449 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142785 10.642167 6.093057 6.854642 37 H 4.420108 8.620822 11.417256 6.629234 7.276913 38 H 6.774694 10.722897 12.777713 8.047479 8.791823 39 H 7.120378 9.736870 9.936245 5.870917 7.470530 40 H 4.915592 7.350735 8.112015 3.693086 5.618122 41 H 6.585804 4.512556 2.588095 2.256525 3.704497 42 H 8.827942 4.507056 2.584959 5.983988 6.025380 43 H 7.278153 2.555346 4.507364 5.757015 5.377797 44 H 4.105857 2.295230 6.118576 3.357970 2.080315 45 H 3.526873 3.832189 6.739248 2.715680 2.044150 46 H 4.207843 4.675080 5.556786 2.570019 5.122944 47 H 3.480975 4.404513 6.601878 3.911971 5.939083 48 H 4.616949 3.535662 4.887083 3.293607 5.219195 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447653 6.414598 0.000000 9 N 9.190161 11.290130 7.630519 0.000000 10 C 1.319282 1.359562 5.732015 9.979160 0.000000 11 C 2.202630 1.318566 5.645619 11.345945 2.086793 12 C 2.430019 3.601009 3.344892 10.006697 3.469656 13 C 3.282663 4.356649 2.974065 10.027438 4.252445 14 C 4.606997 5.853981 2.479455 10.053553 5.703580 15 C 5.700234 6.844387 3.167964 10.355548 6.711068 16 C 4.724343 6.414004 1.300721 8.886791 5.983588 17 C 6.065140 8.057261 2.307928 7.753767 7.382717 18 C 5.265430 7.373970 1.381142 6.861435 6.570159 19 C 8.260928 10.415245 6.489956 1.157538 9.132955 20 C 5.649289 7.878215 2.466404 5.387166 6.875788 21 C 6.560158 8.810367 3.730928 4.830873 7.750914 22 C 7.282469 9.536646 4.876415 3.507834 8.368214 23 C 7.200766 9.415337 5.083659 2.596174 8.190229 24 C 6.378800 8.546097 4.250992 3.510431 7.362551 25 C 5.547785 7.735180 2.869658 4.834082 6.661007 26 C 3.987745 4.264528 4.440454 11.389586 4.582985 27 C 4.332514 4.299989 5.227952 11.612538 4.652975 28 C 5.402572 4.840032 6.576725 12.943874 5.477668 29 C 6.096977 5.319720 7.230971 14.001156 6.166657 30 C 5.857403 5.286998 6.687474 13.824777 6.113163 31 C 4.870274 4.779164 5.350011 12.580553 5.370570 32 H 2.098774 2.151100 6.358160 9.699272 1.080449 33 H 3.230766 2.148938 6.126411 12.281179 3.148186 34 H 3.150496 4.899660 2.014176 8.194374 4.260269 35 H 5.106708 6.113582 3.321533 10.946371 6.145228 36 H 6.940936 8.957853 3.350043 7.703747 8.247802 37 H 6.925729 9.130309 4.066798 5.637159 8.143828 38 H 8.114101 10.352559 5.836260 3.484154 9.172027 39 H 6.637042 8.692169 4.894429 3.489060 7.496850 40 H 5.131379 7.207524 2.519780 5.651058 6.214279 41 H 4.121583 4.356228 4.998769 10.840694 4.443321 42 H 7.034654 6.027889 8.306537 15.012982 6.976944 43 H 6.654319 5.975677 7.432190 14.712741 6.891120 44 H 3.260158 3.978140 4.038417 10.910272 4.128315 45 H 2.507685 4.192817 2.725433 9.139183 3.744964 46 H 5.566468 6.846305 2.972464 9.619748 6.560269 47 H 6.612982 7.848082 3.467491 10.532009 7.687563 48 H 6.029050 6.828491 4.172819 11.314996 6.890310 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333029 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823536 3.914539 2.549997 1.534531 0.000000 16 C 5.431634 2.956354 2.519633 1.506445 2.483365 17 C 7.213143 4.762227 4.813499 3.913986 4.678845 18 C 6.667166 4.353034 4.272873 3.670876 4.347066 19 C 10.385658 8.933488 8.946990 8.926931 9.259649 20 C 7.386327 5.330567 5.292674 4.938319 5.478922 21 C 8.372715 6.360326 6.527323 6.144206 6.769040 22 C 9.256048 7.441138 7.598467 7.344076 7.883150 23 C 9.257030 7.635310 7.636882 7.540432 7.922637 24 C 8.374735 6.804512 6.617267 6.602958 6.862181 25 C 7.393673 5.607224 5.359698 5.239840 5.551415 26 C 3.205042 2.505160 1.524030 2.531367 3.009600 27 C 3.569672 3.563510 2.535950 3.625587 3.681188 28 C 4.204112 4.693594 3.806596 4.771749 4.692896 29 C 4.523417 5.049163 4.346903 5.122644 5.146818 30 C 4.235860 4.365413 3.842879 4.415226 4.688499 31 C 3.582364 3.090257 2.554043 3.111854 3.648931 32 H 3.129744 4.454817 5.178714 6.607732 7.554654 33 H 1.081590 2.861299 3.526454 4.816835 5.837205 34 H 4.286247 2.623739 1.931510 2.535163 3.104364 35 H 4.894160 2.767987 2.165905 1.093312 2.160812 36 H 8.138295 5.720048 5.871757 4.950026 5.679491 37 H 8.608157 6.503355 6.806558 6.303175 7.046142 38 H 10.094327 8.299878 8.557981 8.275949 8.865314 39 H 8.629122 7.271553 6.968774 7.084552 7.205273 40 H 6.840825 5.127823 4.648322 4.614642 4.772342 41 H 3.862412 3.811517 2.736678 3.877045 3.824732 42 H 5.346667 6.093769 5.429759 6.175058 6.117193 43 H 4.899802 5.042317 4.687669 5.084944 5.405494 44 H 2.747931 1.091580 2.187542 2.818089 4.240465 45 H 3.314351 1.091654 2.179216 2.761390 4.184374 46 H 5.982372 4.193080 2.765703 2.163124 1.091755 47 H 6.787216 4.713366 3.502532 2.171119 1.092226 48 H 5.787527 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420837 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237169 5.763763 10.335496 6.785588 27 C 4.890113 7.258679 6.596398 10.621766 7.433172 28 C 6.140460 8.542991 7.946295 11.971167 8.814871 29 C 6.575292 8.973362 8.565770 12.989013 9.583414 30 C 5.852854 8.173783 7.947287 12.763678 9.096318 31 C 4.503861 6.808000 6.584598 11.500503 7.753968 32 H 6.773957 7.998839 7.095084 8.946369 7.191443 33 H 5.693394 7.603811 7.196350 11.290222 8.066531 34 H 2.520435 4.276883 3.260453 7.141398 3.854667 35 H 2.120299 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737756 2.724222 4.589512 2.159782 38 H 6.862663 5.071583 4.650640 2.671212 3.405930 39 H 6.184770 5.878039 4.636286 2.673148 3.405366 40 H 3.773060 4.023583 2.683426 4.600161 2.149240 41 H 4.929687 7.190513 6.351825 9.893569 7.003713 42 H 7.640947 10.040323 9.644301 14.015370 10.657397 43 H 6.484591 8.710034 8.627453 13.633666 9.850295 44 H 3.350856 5.077168 4.945559 9.820692 6.065254 45 H 2.564662 3.917648 3.498755 8.054179 4.423624 46 H 2.756094 4.794448 4.178844 8.560520 5.074254 47 H 2.696590 4.495717 4.397935 9.428083 5.583103 48 H 3.437421 5.712127 5.401740 10.235183 6.524651 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093790 9.061953 7.971353 6.754720 27 C 8.751031 9.672310 9.444913 8.241358 7.146393 28 C 10.132831 11.058626 10.814644 9.593374 8.518174 29 C 10.859760 11.884551 11.769889 10.607415 9.452308 30 C 10.304332 11.425936 11.472122 10.405685 9.165772 31 C 8.940046 10.082325 10.183045 9.164741 7.896081 32 H 7.982301 8.432860 8.146292 7.365690 6.854241 33 H 9.077826 10.047900 10.109689 9.213134 8.150485 34 H 5.174323 6.057496 5.889042 4.773826 3.597124 35 H 6.796317 8.068477 8.396096 7.547151 6.170819 36 H 2.925986 4.245392 5.259719 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343133 9.149843 8.788602 7.530006 6.536109 42 H 11.939421 12.954798 12.814470 11.632901 10.497713 43 H 11.007511 12.181122 12.313519 11.296699 10.024910 44 H 7.008691 8.169663 8.492670 7.736762 6.502424 45 H 5.355994 6.449627 6.740528 6.029420 4.845799 46 H 6.431665 7.417023 7.286558 6.129629 4.898107 47 H 6.784150 7.936657 8.077211 7.109252 5.797302 48 H 7.829250 8.930233 8.921031 7.809542 6.527341 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554544 5.485318 6.280364 7.059673 7.113787 33 H 3.026885 3.487303 3.855216 3.856308 3.435124 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.288001 8.332395 9.610025 10.006617 9.160418 37 H 8.325724 9.172183 10.535261 11.145504 10.466506 38 H 10.066373 10.689641 12.075837 12.870029 12.364827 39 H 8.212233 8.300842 9.605820 10.714743 10.652782 40 H 5.947410 6.223828 7.576533 8.563046 8.369555 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899995 4.950437 4.019817 45 H 3.456556 4.470872 5.687098 6.109394 5.412457 46 H 3.350324 3.701517 4.811671 5.527904 5.299256 47 H 4.010481 4.736432 5.665493 5.999398 5.443902 48 H 2.669618 3.181066 3.946563 4.291776 3.922655 31 32 33 34 35 31 C 0.000000 32 H 6.409396 0.000000 33 H 2.986503 4.162658 0.000000 34 H 4.436317 4.886836 4.869236 0.000000 35 H 2.792342 7.124759 4.744675 3.536193 0.000000 36 H 7.799162 8.818227 8.532630 5.316185 5.198980 37 H 9.084522 8.445317 9.245028 5.701592 6.801164 38 H 11.008114 9.197431 10.888864 7.080195 8.937883 39 H 9.483483 7.405193 9.496094 5.052324 8.091734 40 H 7.155457 6.468670 7.561418 2.809070 5.629089 41 H 3.371488 5.128935 4.060112 3.180577 4.515075 42 H 3.388359 7.822328 4.617704 6.935595 6.025901 43 H 2.133850 7.911374 3.967271 6.558013 4.529555 44 H 2.788526 5.163079 2.713082 3.618780 2.592108 45 H 4.095022 4.590956 3.806556 2.511053 3.091580 46 H 4.293507 7.293226 6.157309 2.655546 3.062373 47 H 4.447099 8.529559 6.765455 3.931343 2.517696 48 H 3.119440 7.773439 5.643898 3.749574 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711934 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267233 8.877238 10.190193 7.484664 5.566154 42 H 11.068927 12.228637 13.944421 11.701674 9.589289 43 H 9.644349 11.083474 13.086459 11.598449 9.273417 44 H 5.964894 7.004253 8.971387 8.266990 6.075190 45 H 4.825034 5.460606 7.270233 6.604215 4.538284 46 H 5.807123 6.867425 8.445343 6.357627 4.011013 47 H 5.388775 6.974133 8.871884 7.525374 5.128752 48 H 6.710638 8.108241 9.922757 8.076038 5.683285 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947208 4.492620 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530334 6.492392 6.135798 4.755697 4.369867 47 H 4.901906 6.921625 6.028561 4.926375 4.844849 48 H 3.519745 5.195808 4.634680 4.446656 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926872341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000029 -0.000010 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3051 798. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000055 -0.000004244 -0.000002111 2 9 -0.000001182 -0.000001820 -0.000000538 3 9 0.000001983 0.000004336 0.000001505 4 8 0.000000694 0.000001279 0.000000427 5 7 -0.000002868 0.000001049 0.000001404 6 7 -0.000002987 0.000002044 0.000001968 7 7 -0.000004012 0.000003149 0.000002801 8 7 0.000000722 -0.000001345 -0.000000981 9 7 0.000001207 0.000001494 0.000000378 10 6 -0.000003722 0.000003218 0.000002758 11 6 -0.000003461 0.000001813 0.000001943 12 6 -0.000002034 -0.000000392 0.000000447 13 6 0.000000013 0.000000074 -0.000000037 14 6 0.000000877 -0.000001536 -0.000001014 15 6 0.000002862 -0.000001175 -0.000001487 16 6 0.000000576 -0.000002184 -0.000001304 17 6 -0.000000003 -0.000003841 -0.000001890 18 6 0.000000428 -0.000002267 -0.000001177 19 6 0.000001010 0.000000950 0.000000059 20 6 0.000000603 -0.000001444 -0.000000921 21 6 -0.000000154 -0.000002227 -0.000001013 22 6 0.000000046 -0.000001491 -0.000000721 23 6 0.000000909 0.000000084 -0.000000198 24 6 0.000001614 0.000000896 -0.000000035 25 6 0.000001480 0.000000130 -0.000000392 26 6 0.000000280 0.000000658 0.000000209 27 6 0.000000939 0.000002284 0.000000834 28 6 0.000001175 0.000002788 0.000001076 29 6 0.000000605 0.000001855 0.000000710 30 6 -0.000000247 0.000000292 0.000000202 31 6 -0.000000272 -0.000000370 0.000000057 32 1 -0.000004060 0.000004184 0.000003324 33 1 -0.000003461 0.000001284 0.000001727 34 1 0.000000719 0.000000843 0.000000183 35 1 0.000000328 -0.000002476 -0.000001297 36 1 -0.000000267 -0.000004844 -0.000002293 37 1 -0.000000896 -0.000003422 -0.000001413 38 1 -0.000000581 -0.000002075 -0.000000865 39 1 0.000002313 0.000002119 0.000000315 40 1 0.000002033 0.000000747 -0.000000266 41 1 0.000001493 0.000003041 0.000001005 42 1 0.000000732 0.000002365 0.000000916 43 1 -0.000000737 -0.000000507 -0.000000047 44 1 -0.000002561 -0.000001280 0.000000207 45 1 -0.000002166 -0.000000827 0.000000231 46 1 0.000003403 -0.000000193 -0.000001170 47 1 0.000003477 -0.000002251 -0.000002196 48 1 0.000003093 -0.000000766 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004844 RMS 0.000001835 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 0.000000040 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= 4.41D-11 DEPred=-4.75D-11 R=-9.28D-01 Trust test=-9.28D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.00169205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70100 0.29900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 -0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 -0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 0.00000 2.54712 R8 2.54487 0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 -0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 -0.00000 0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 -0.00000 0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 -0.00000 0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R31 2.78619 0.00000 -0.00000 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D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13488 0.00000 0.00000 -0.00000 0.00000 -3.13488 D99 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D100 0.00389 0.00000 -0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 -0.00000 0.00000 -3.10787 D102 0.02456 -0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 0.00000 -0.00000 3.13189 D105 -0.02307 -0.00000 -0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 0.00000 -0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 -0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D115 -0.00161 0.00000 -0.00000 0.00000 -0.00000 -0.00161 D116 3.13855 0.00000 -0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 -0.00000 0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01022 0.00000 -0.00000 0.00000 -0.00000 -0.01022 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.451687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963176 7.935147 6.652500 2 9 0 -2.032116 10.792591 2.892843 3 9 0 2.331519 9.568300 -0.072471 4 8 0 1.107679 8.410876 4.417645 5 7 0 1.139611 11.153850 5.063909 6 7 0 2.169612 10.877894 5.888359 7 7 0 2.736004 12.511836 4.433113 8 7 0 -0.479092 7.355693 6.488461 9 7 0 3.707063 4.240206 12.055746 10 6 0 3.099853 11.716700 5.474161 11 6 0 1.497568 12.123461 4.200610 12 6 0 -0.086610 10.387380 5.130829 13 6 0 -0.046797 9.169957 4.171860 14 6 0 -1.327765 8.298849 4.358225 15 6 0 -1.293971 7.069442 3.440510 16 6 0 -1.458099 7.853047 5.791281 17 6 0 -2.195140 7.250776 8.028170 18 6 0 -0.874523 7.014096 7.766936 19 6 0 2.935998 4.712677 11.333163 20 6 0 0.108772 6.431314 8.698232 21 6 0 -0.140794 6.387412 10.075634 22 6 0 0.780803 5.822360 10.942782 23 6 0 1.975723 5.298468 10.436282 24 6 0 2.241167 5.346157 9.063900 25 6 0 1.310413 5.910272 8.204084 26 6 0 0.049443 9.668487 2.734893 27 6 0 1.164447 9.370391 1.952907 28 6 0 1.249234 9.868022 0.661421 29 6 0 0.262426 10.663488 0.101318 30 6 0 -0.854615 10.967670 0.872864 31 6 0 -0.938850 10.468377 2.161516 32 1 0 4.072633 11.761332 5.942218 33 1 0 0.829900 12.506546 3.440806 34 1 0 1.008735 8.009110 5.298366 35 1 0 -2.196733 8.914578 4.111032 36 1 0 -2.751941 7.043115 8.929616 37 1 0 -1.053450 6.814218 10.477918 38 1 0 0.587590 5.791346 12.009053 39 1 0 3.170288 4.940238 8.680043 40 1 0 1.505454 5.945636 7.138543 41 1 0 1.961421 8.760566 2.358338 42 1 0 0.373059 11.032150 -0.911273 43 1 0 -1.659540 11.585417 0.492342 44 1 0 -0.930260 11.037348 4.891365 45 1 0 -0.179705 10.045043 6.163227 46 1 0 -0.401052 6.477163 3.649868 47 1 0 -2.177331 6.448405 3.604665 48 1 0 -1.274215 7.375604 2.392149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813198 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668271 4.225625 4.795681 0.000000 5 N 5.451287 3.860555 5.506088 2.818259 0.000000 6 N 5.965666 5.160902 6.105141 3.062169 1.347877 7 N 7.638875 5.297472 5.397064 4.412432 2.188721 8 N 2.556041 5.210817 7.472683 2.814166 4.367556 9 N 9.345573 12.642417 13.318196 9.082504 10.162484 10 C 7.242164 5.818444 5.997590 4.001682 2.080302 11 C 6.591810 3.992510 5.048122 3.739305 1.346685 12 C 4.074747 2.992954 5.795910 2.416925 1.447609 13 C 4.022884 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976945 5.884975 2.438743 3.838876 15 C 3.721904 3.834924 5.632895 2.919274 5.023956 16 C 1.735999 4.167896 7.189359 2.963320 4.262918 17 C 1.717763 6.240401 9.564619 5.028949 5.928018 18 C 2.540231 6.274857 8.846410 4.134957 5.338601 19 C 8.191043 11.527642 12.410921 8.052566 9.166203 20 C 3.985398 7.570117 9.576352 4.820778 6.047585 21 C 4.698848 8.635693 10.918536 6.137258 7.033901 22 C 6.073530 9.870016 11.737657 7.027423 7.944475 23 C 6.757352 10.156360 11.348654 6.831148 7.990431 24 C 6.293083 9.273971 10.065184 5.680227 7.137413 25 C 4.977057 7.951026 9.106327 4.542163 6.114327 26 C 5.237173 2.370959 3.619282 2.352255 2.969694 27 C 6.417427 3.622727 2.345928 2.645530 3.586039 28 C 7.574525 4.074474 1.341556 4.031443 4.587731 29 C 7.795276 3.615827 2.347506 4.941598 5.063320 30 C 6.859039 2.344670 3.606016 4.790957 4.645046 31 C 5.539322 1.354691 4.061545 3.675828 3.635072 32 H 8.040323 6.892395 6.634557 4.726609 3.121391 33 H 6.752783 3.380687 4.819882 4.219702 2.135455 34 H 4.197049 4.772953 5.746888 0.973076 3.156183 35 H 2.829449 2.244552 6.199525 3.356615 4.129589 36 H 2.454710 7.142783 10.642166 6.093055 6.854635 37 H 4.420108 8.620823 11.417254 6.629231 7.276910 38 H 6.774694 10.722900 12.777710 8.047478 8.791826 39 H 7.120378 9.736875 9.936247 5.870922 7.470546 40 H 4.915592 7.350738 8.112016 3.693091 5.618136 41 H 6.585803 4.512556 2.588095 2.256525 3.704497 42 H 8.827941 4.507056 2.584959 5.983988 6.025380 43 H 7.278151 2.555346 4.507364 5.757015 5.377798 44 H 4.105849 2.295230 6.118576 3.357970 2.080315 45 H 3.526863 3.832188 6.739248 2.715680 2.044150 46 H 4.207848 4.675080 5.556787 2.570019 5.122944 47 H 3.480984 4.404512 6.601879 3.911972 5.939083 48 H 4.616954 3.535662 4.887084 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447657 6.414601 0.000000 9 N 9.190175 11.290144 7.630519 0.000000 10 C 1.319282 1.359561 5.732019 9.979175 0.000000 11 C 2.202630 1.318566 5.645623 11.345957 2.086793 12 C 2.430019 3.601009 3.344897 10.006707 3.469656 13 C 3.282664 4.356648 2.974067 10.027441 4.252446 14 C 4.606998 5.853980 2.479454 10.053552 5.703580 15 C 5.700235 6.844386 3.167960 10.355540 6.711069 16 C 4.724342 6.414003 1.300721 8.886790 5.983587 17 C 6.065132 8.057255 2.307928 7.753767 7.382709 18 C 5.265429 7.373970 1.381142 6.861435 6.570158 19 C 8.260941 10.415257 6.489955 1.157538 9.132968 20 C 5.649293 7.878219 2.466404 5.387166 6.875791 21 C 6.560158 8.810368 3.730928 4.830873 7.750914 22 C 7.282473 9.536650 4.876415 3.507834 8.368217 23 C 7.200777 9.415346 5.083659 2.596174 8.190240 24 C 6.378816 8.546110 4.250991 3.510431 7.362567 25 C 5.547799 7.735191 2.869657 4.834082 6.661020 26 C 3.987747 4.264527 4.440455 11.389588 4.582987 27 C 4.332518 4.299987 5.227952 11.612539 4.652977 28 C 5.402576 4.840031 6.576725 12.943875 5.477671 29 C 6.096981 5.319721 7.230972 14.001158 6.166660 30 C 5.857405 5.287000 6.687475 13.824780 6.113166 31 C 4.870277 4.779166 5.350012 12.580557 5.370572 32 H 2.098774 2.151100 6.358163 9.699289 1.080449 33 H 3.230766 2.148938 6.126414 12.281190 3.148186 34 H 3.150500 4.899660 2.014176 8.194376 4.260271 35 H 5.106708 6.113583 3.321533 10.946371 6.145229 36 H 6.940926 8.957845 3.350043 7.703747 8.247791 37 H 6.925723 9.130306 4.066798 5.637159 8.143823 38 H 8.114102 10.352561 5.836260 3.484154 9.172028 39 H 6.637063 8.692187 4.894428 3.489060 7.496872 40 H 5.131397 7.207537 2.519780 5.651058 6.214295 41 H 4.121586 4.356225 4.998769 10.840694 4.443322 42 H 7.034657 6.027889 8.306537 15.012983 6.976947 43 H 6.654321 5.975679 7.432191 14.712745 6.891123 44 H 3.260158 3.978140 4.038422 10.910283 4.128315 45 H 2.507684 4.192817 2.725439 9.139195 3.744963 46 H 5.566470 6.846303 2.972459 9.619739 6.560269 47 H 6.612983 7.848081 3.467487 10.531999 7.687563 48 H 6.029052 6.828490 4.172816 11.314989 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333027 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823534 3.914539 2.549997 1.534531 0.000000 16 C 5.431633 2.956353 2.519633 1.506445 2.483365 17 C 7.213138 4.762223 4.813497 3.913986 4.678847 18 C 6.667166 4.353035 4.272873 3.670876 4.347064 19 C 10.385669 8.933497 8.946993 8.926930 9.259642 20 C 7.386331 5.330572 5.292675 4.938318 5.478918 21 C 8.372717 6.360329 6.527323 6.144206 6.769037 22 C 9.256053 7.441143 7.598468 7.344076 7.883146 23 C 9.257039 7.635318 7.636885 7.540431 7.922631 24 C 8.374746 6.804522 6.617271 6.602957 6.862173 25 C 7.393683 5.607233 5.359701 5.239839 5.551408 26 C 3.205041 2.505160 1.524030 2.531367 3.009600 27 C 3.569668 3.563510 2.535950 3.625587 3.681189 28 C 4.204109 4.693594 3.806596 4.771749 4.692897 29 C 4.523416 5.049162 4.346903 5.122644 5.146818 30 C 4.235860 4.365413 3.842879 4.415226 4.688499 31 C 3.582364 3.090258 2.554043 3.111854 3.648931 32 H 3.129744 4.454817 5.178715 6.607732 7.554655 33 H 1.081590 2.861299 3.526451 4.816834 5.837202 34 H 4.286247 2.623741 1.931510 2.535162 3.104361 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138288 5.720042 5.871755 4.950026 5.679495 37 H 8.608156 6.503355 6.806557 6.303175 7.046141 38 H 10.094331 8.299882 8.557982 8.275949 8.865311 39 H 8.629137 7.271565 6.968779 7.084551 7.205264 40 H 6.840836 5.127833 4.648327 4.614641 4.772334 41 H 3.862407 3.811517 2.736678 3.877045 3.824732 42 H 5.346665 6.093769 5.429759 6.175058 6.117194 43 H 4.899803 5.042317 4.687669 5.084944 5.405494 44 H 2.747932 1.091580 2.187542 2.818089 4.240465 45 H 3.314352 1.091654 2.179216 2.761390 4.184374 46 H 5.982370 4.193080 2.765703 2.163124 1.091755 47 H 6.787215 4.713366 3.502532 2.171119 1.092226 48 H 5.787526 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237167 5.763763 10.335498 6.785589 27 C 4.890112 7.258678 6.596398 10.621766 7.433172 28 C 6.140460 8.542990 7.946294 11.971168 8.814871 29 C 6.575292 8.973361 8.565770 12.989014 9.583414 30 C 5.852853 8.173781 7.947287 12.763681 9.096319 31 C 4.503861 6.807998 6.584598 11.500506 7.753969 32 H 6.773955 7.998830 7.095083 8.946383 7.191446 33 H 5.693393 7.603807 7.196351 11.290233 8.066535 34 H 2.520434 4.276880 3.260452 7.141400 3.854667 35 H 2.120299 4.255844 4.327321 9.806125 5.703013 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737756 2.724223 4.589512 2.159782 38 H 6.862663 5.071583 4.650640 2.671212 3.405930 39 H 6.184769 5.878039 4.636286 2.673148 3.405366 40 H 3.773060 4.023583 2.683426 4.600161 2.149240 41 H 4.929687 7.190512 6.351825 9.893569 7.003712 42 H 7.640947 10.040322 9.644300 14.015371 10.657398 43 H 6.484591 8.710033 8.627453 13.633669 9.850296 44 H 3.350856 5.077164 4.945561 9.820702 6.065260 45 H 2.564661 3.917642 3.498757 8.054190 4.423630 46 H 2.756094 4.794450 4.178842 8.560511 5.074249 47 H 2.696591 4.495721 4.397933 9.428074 5.583098 48 H 3.437421 5.712129 5.401739 10.235176 6.524648 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093790 9.061955 7.971356 6.754723 27 C 8.751030 9.672309 9.444914 8.241360 7.146394 28 C 10.132830 11.058626 10.814645 9.593375 8.518175 29 C 10.859760 11.884552 11.769890 10.607417 9.452310 30 C 10.304333 11.425938 11.472124 10.405688 9.165774 31 C 8.940047 10.082327 10.183047 9.164745 7.896083 32 H 7.982300 8.432863 8.146303 7.365707 6.854254 33 H 9.077830 10.047905 10.109698 9.213144 8.150493 34 H 5.174322 6.057496 5.889043 4.773829 3.597127 35 H 6.796318 8.068478 8.396097 7.547151 6.170819 36 H 2.925986 4.245392 5.259719 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343131 9.149841 8.788602 7.530007 6.536110 42 H 11.939421 12.954798 12.814471 11.632902 10.497714 43 H 11.007513 12.181124 12.313522 11.296702 10.024912 44 H 7.008696 8.169669 8.492679 7.736773 6.502433 45 H 5.355998 6.449634 6.740538 6.029432 4.845811 46 H 6.431661 7.417017 7.286550 6.129620 4.898098 47 H 6.784147 7.936652 8.077203 7.109242 5.797293 48 H 7.829248 8.930229 8.921025 7.809535 6.527335 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554547 5.485321 6.280368 7.059678 7.113791 33 H 3.026880 3.487296 3.855209 3.856303 3.435121 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018361 4.062289 36 H 7.287999 8.332394 9.610024 10.006615 9.160416 37 H 8.325723 9.172181 10.535260 11.145503 10.466507 38 H 10.066373 10.689640 12.075836 12.870029 12.364829 39 H 8.212236 8.300845 9.605822 10.714746 10.652785 40 H 5.947414 6.223830 7.576535 8.563048 8.369557 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735684 3.975057 4.899994 4.950436 4.019816 45 H 3.456556 4.470872 5.687098 6.109394 5.412457 46 H 3.350325 3.701518 4.811672 5.527904 5.299257 47 H 4.010481 4.736432 5.665494 5.999398 5.443902 48 H 2.669618 3.181066 3.946563 4.291777 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409399 0.000000 33 H 2.986501 4.162658 0.000000 34 H 4.436317 4.886839 4.869235 0.000000 35 H 2.792342 7.124759 4.744675 3.536193 0.000000 36 H 7.799160 8.818216 8.532625 5.316183 5.198979 37 H 9.084523 8.445309 9.245028 5.701590 6.801165 38 H 11.008116 9.197431 10.888869 7.080194 8.937884 39 H 9.483487 7.405217 9.496106 5.052329 8.091734 40 H 7.155460 6.468688 7.561427 2.809076 5.629088 41 H 3.371488 5.128938 4.060104 3.180577 4.515075 42 H 3.388359 7.822333 4.617699 6.935595 6.025901 43 H 2.133850 7.911378 3.967270 6.558013 4.529555 44 H 2.788525 5.163079 2.713084 3.618781 2.592108 45 H 4.095022 4.590955 3.806557 2.511055 3.091579 46 H 4.293507 7.293228 6.157305 2.655543 3.062373 47 H 4.447099 8.529560 6.765453 3.931340 2.517696 48 H 3.119440 7.773441 5.643895 3.749572 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711934 2.466506 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267232 8.877235 10.190190 7.484666 5.566157 42 H 11.068926 12.228636 13.944421 11.701676 9.589290 43 H 9.644347 11.083475 13.086462 11.598452 9.273419 44 H 5.964888 7.004255 8.971393 8.267003 6.075199 45 H 4.825026 5.460606 7.270238 6.604230 4.538297 46 H 5.807126 6.867423 8.445338 6.357615 4.011003 47 H 5.388781 6.974133 8.871880 7.525361 5.128740 48 H 6.710641 8.108240 9.922754 8.076029 5.683277 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467861 5.947207 4.492619 0.000000 45 H 4.550987 7.164390 6.059835 1.779224 0.000000 46 H 3.530334 6.492392 6.135798 4.755698 4.369867 47 H 4.901907 6.921626 6.028561 4.926376 4.844849 48 H 3.519745 5.195809 4.634680 4.446656 4.748146 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367023 0.0722908 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0926318215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2850 877. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 4.01D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000049 -0.000004305 -0.000002121 2 9 -0.000001152 -0.000001820 -0.000000541 3 9 0.000001973 0.000004326 0.000001507 4 8 0.000000709 0.000001283 0.000000412 5 7 -0.000002781 0.000001090 0.000001412 6 7 -0.000003021 0.000001974 0.000001878 7 7 -0.000004048 0.000003212 0.000002805 8 7 0.000000773 -0.000001258 -0.000000976 9 7 0.000001196 0.000001542 0.000000373 10 6 -0.000003713 0.000003175 0.000002763 11 6 -0.000003504 0.000001803 0.000001994 12 6 -0.000001999 -0.000000350 0.000000444 13 6 -0.000000010 0.000000024 -0.000000014 14 6 0.000000864 -0.000001523 -0.000001004 15 6 0.000002849 -0.000001167 -0.000001468 16 6 0.000000569 -0.000002178 -0.000001309 17 6 -0.000000037 -0.000003869 -0.000001921 18 6 0.000000410 -0.000002269 -0.000001161 19 6 0.000001172 0.000000819 0.000000203 20 6 0.000000582 -0.000001446 -0.000000885 21 6 -0.000000177 -0.000002231 -0.000001028 22 6 -0.000000080 -0.000001444 -0.000000698 23 6 0.000000856 0.000000129 -0.000000267 24 6 0.000001657 0.000000916 -0.000000142 25 6 0.000001477 0.000000140 -0.000000404 26 6 0.000000233 0.000000674 0.000000233 27 6 0.000000974 0.000002252 0.000000816 28 6 0.000001205 0.000002790 0.000001035 29 6 0.000000572 0.000001872 0.000000726 30 6 -0.000000237 0.000000295 0.000000224 31 6 -0.000000329 -0.000000321 0.000000011 32 1 -0.000004029 0.000004170 0.000003318 33 1 -0.000003468 0.000001308 0.000001748 34 1 0.000000709 0.000000839 0.000000197 35 1 0.000000336 -0.000002477 -0.000001297 36 1 -0.000000265 -0.000004857 -0.000002303 37 1 -0.000000888 -0.000003447 -0.000001418 38 1 -0.000000577 -0.000002092 -0.000000834 39 1 0.000002343 0.000002128 0.000000323 40 1 0.000002042 0.000000756 -0.000000275 41 1 0.000001501 0.000003015 0.000001010 42 1 0.000000738 0.000002366 0.000000920 43 1 -0.000000713 -0.000000507 -0.000000035 44 1 -0.000002576 -0.000001281 0.000000203 45 1 -0.000002174 -0.000000849 0.000000241 46 1 0.000003413 -0.000000201 -0.000001168 47 1 0.000003484 -0.000002246 -0.000002197 48 1 0.000003091 -0.000000760 -0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004857 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000024 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -1.86D-11 DEPred=-6.45D-12 R= 2.89D+00 Trust test= 2.89D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.06999856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A4 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 0.00000 0.00000 0.00000 0.00000 1.95544 A9 2.00816 -0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 -0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 -0.00000 -0.00000 1.90528 A21 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A22 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A25 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A26 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A29 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A30 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A31 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 -0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A39 1.98747 -0.00000 0.00000 -0.00000 -0.00000 1.98747 A40 2.13287 -0.00000 0.00000 -0.00000 -0.00000 2.13287 A41 2.16267 0.00000 0.00000 0.00000 0.00000 2.16267 A42 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20444 0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 -0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A55 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A56 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A59 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2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 -0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 -0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 0.00000 0.00000 0.00000 0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14332 D1 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D2 3.12152 -0.00000 0.00000 -0.00000 -0.00000 3.12152 D3 0.00741 0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18402 0.00000 0.00000 -0.00001 -0.00001 1.18402 D6 -0.93946 -0.00000 0.00000 -0.00001 -0.00001 -0.93947 D7 -3.03588 0.00000 0.00000 -0.00001 -0.00001 -3.03589 D8 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D9 3.08047 -0.00000 0.00000 0.00000 0.00000 3.08047 D10 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D11 3.13805 0.00000 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0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.787229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963185 7.935120 6.652489 2 9 0 -2.032112 10.792601 2.892852 3 9 0 2.331512 9.568298 -0.072475 4 8 0 1.107676 8.410865 4.417638 5 7 0 1.139621 11.153838 5.063910 6 7 0 2.169626 10.877871 5.888352 7 7 0 2.736013 12.511826 4.433118 8 7 0 -0.479094 7.355696 6.488460 9 7 0 3.707071 4.240240 12.055757 10 6 0 3.099867 11.716679 5.474155 11 6 0 1.497574 12.123456 4.200619 12 6 0 -0.086603 10.387372 5.130833 13 6 0 -0.046798 9.169953 4.171859 14 6 0 -1.327769 8.298849 4.358223 15 6 0 -1.293983 7.069445 3.440503 16 6 0 -1.458103 7.853042 5.791278 17 6 0 -2.195148 7.250753 8.028160 18 6 0 -0.874527 7.014089 7.766932 19 6 0 2.936004 4.712704 11.333171 20 6 0 0.108771 6.431315 8.698231 21 6 0 -0.140801 6.387406 10.075632 22 6 0 0.780797 5.822362 10.942782 23 6 0 1.975726 5.298486 10.436287 24 6 0 2.241176 5.346181 9.063906 25 6 0 1.310420 5.910288 8.204087 26 6 0 0.049442 9.668488 2.734894 27 6 0 1.164443 9.370389 1.952904 28 6 0 1.249229 9.868023 0.661419 29 6 0 0.262424 10.663496 0.101322 30 6 0 -0.854614 10.967681 0.872871 31 6 0 -0.938848 10.468384 2.161522 32 1 0 4.072650 11.761303 5.942206 33 1 0 0.829902 12.506550 3.440823 34 1 0 1.008733 8.009101 5.298361 35 1 0 -2.196735 8.914583 4.111034 36 1 0 -2.751951 7.043081 8.929603 37 1 0 -1.053465 6.814201 10.477912 38 1 0 0.587580 5.791344 12.009053 39 1 0 3.170304 4.940275 8.680053 40 1 0 1.505465 5.945657 7.138548 41 1 0 1.961415 8.760558 2.358331 42 1 0 0.373056 11.032160 -0.911269 43 1 0 -1.659536 11.585433 0.492353 44 1 0 -0.930251 11.037344 4.891373 45 1 0 -0.179695 10.045032 6.163230 46 1 0 -0.401066 6.477163 3.649857 47 1 0 -2.177345 6.448412 3.604659 48 1 0 -1.274229 7.375612 2.392143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813207 0.000000 3 F 8.713566 5.416022 0.000000 4 O 4.668276 4.225625 4.795680 0.000000 5 N 5.451306 3.860553 5.506088 2.818260 0.000000 6 N 5.965688 5.160900 6.105133 3.062165 1.347877 7 N 7.638894 5.297468 5.397068 4.412437 2.188721 8 N 2.556041 5.210814 7.472683 2.814165 4.367547 9 N 9.345574 12.642408 13.318197 9.082501 10.162458 10 C 7.242186 5.818441 5.997584 4.001682 2.080302 11 C 6.591828 3.992507 5.048130 3.739312 1.346685 12 C 4.074764 2.992954 5.795910 2.416925 1.447609 13 C 4.022891 2.865365 4.881537 1.403364 2.477730 14 C 2.840870 2.976946 5.884975 2.438743 3.838876 15 C 3.721893 3.834924 5.632894 2.919274 5.023957 16 C 1.735999 4.167897 7.189359 2.963321 4.262920 17 C 1.717763 6.240405 9.564620 5.028953 5.928030 18 C 2.540231 6.274856 8.846411 4.134958 5.338600 19 C 8.191043 11.527633 12.410922 8.052564 9.166179 20 C 3.985398 7.570113 9.576353 4.820778 6.047575 21 C 4.698848 8.635689 10.918539 6.137261 7.033897 22 C 6.073529 9.870010 11.737660 7.027425 7.944465 23 C 6.757352 10.156352 11.348655 6.831146 7.990410 24 C 6.293084 9.273962 10.065182 5.680221 7.137385 25 C 4.977057 7.951020 9.106325 4.542156 6.114303 26 C 5.237178 2.370959 3.619282 2.352255 2.969693 27 C 6.417430 3.622727 2.345928 2.645529 3.586038 28 C 7.574528 4.074474 1.341556 4.031443 4.587730 29 C 7.795280 3.615827 2.347506 4.941598 5.063319 30 C 6.859044 2.344670 3.606016 4.790957 4.645044 31 C 5.539328 1.354691 4.061545 3.675827 3.635071 32 H 8.040345 6.892392 6.634548 4.726607 3.121391 33 H 6.752798 3.380683 4.819899 4.219711 2.135455 34 H 4.197055 4.772954 5.746888 0.973076 3.156180 35 H 2.829450 2.244553 6.199525 3.356615 4.129589 36 H 2.454710 7.142789 10.642167 6.093059 6.854650 37 H 4.420108 8.620821 11.417259 6.629237 7.276915 38 H 6.774694 10.722895 12.777715 8.047482 8.791820 39 H 7.120379 9.736865 9.936243 5.870912 7.470511 40 H 4.915592 7.350731 8.112012 3.693079 5.618106 41 H 6.585804 4.512556 2.588095 2.256524 3.704497 42 H 8.827944 4.507056 2.584959 5.983987 6.025379 43 H 7.278157 2.555346 4.507364 5.757014 5.377796 44 H 4.105867 2.295231 6.118577 3.357970 2.080315 45 H 3.526884 3.832189 6.739247 2.715680 2.044150 46 H 4.207838 4.675080 5.556785 2.570018 5.122944 47 H 3.480965 4.404514 6.601878 3.911971 5.939084 48 H 4.616944 3.535663 4.887083 3.293607 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447647 6.414594 0.000000 9 N 9.190145 11.290115 7.630520 0.000000 10 C 1.319282 1.359562 5.732011 9.979143 0.000000 11 C 2.202630 1.318566 5.645615 11.345931 2.086793 12 C 2.430019 3.601009 3.344886 10.006686 3.469656 13 C 3.282661 4.356651 2.974063 10.027434 4.252445 14 C 4.606997 5.853982 2.479455 10.053554 5.703580 15 C 5.700233 6.844388 3.167969 10.355556 6.711068 16 C 4.724344 6.414006 1.300721 8.886791 5.983590 17 C 6.065148 8.057268 2.307928 7.753767 7.382725 18 C 5.265430 7.373970 1.381142 6.861435 6.570159 19 C 8.260913 10.415231 6.489956 1.157538 9.132940 20 C 5.649284 7.878211 2.466404 5.387166 6.875783 21 C 6.560157 8.810366 3.730929 4.830873 7.750914 22 C 7.282464 9.536641 4.876415 3.507834 8.368210 23 C 7.200754 9.415325 5.083659 2.596174 8.190217 24 C 6.378782 8.546082 4.250992 3.510431 7.362533 25 C 5.547769 7.735168 2.869658 4.834082 6.660992 26 C 3.987742 4.264528 4.440452 11.389583 4.582983 27 C 4.332511 4.299991 5.227951 11.612537 4.652973 28 C 5.402569 4.840034 6.576724 12.943873 5.477665 29 C 6.096974 5.319720 7.230970 14.001154 6.166654 30 C 5.857400 5.286997 6.687473 13.824773 6.113161 31 C 4.870272 4.779164 5.350009 12.580549 5.370568 32 H 2.098774 2.151100 6.358156 9.699254 1.080449 33 H 3.230766 2.148938 6.126407 12.281167 3.148186 34 H 3.150492 4.899660 2.014176 8.194372 4.260267 35 H 5.106708 6.113583 3.321532 10.946370 6.145228 36 H 6.940946 8.957862 3.350043 7.703747 8.247812 37 H 6.925734 9.130313 4.066798 5.637159 8.143835 38 H 8.114099 10.352557 5.836260 3.484154 9.172026 39 H 6.637018 8.692149 4.894429 3.489060 7.496826 40 H 5.131358 7.207508 2.519781 5.651058 6.214259 41 H 4.121579 4.356232 4.998768 10.840694 4.443319 42 H 7.034651 6.027888 8.306536 15.012980 6.976941 43 H 6.654317 5.975675 7.432189 14.712737 6.891118 44 H 3.260159 3.978139 4.038411 10.910260 4.128315 45 H 2.507686 4.192817 2.725425 9.139170 3.744964 46 H 5.566467 6.846307 2.972470 9.619759 6.560269 47 H 6.612981 7.848084 3.467496 10.532019 7.687563 48 H 6.029049 6.828493 4.172823 11.315005 6.890310 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333031 1.550266 0.000000 14 C 4.757628 2.549382 1.560270 0.000000 15 C 5.823538 3.914539 2.549997 1.534531 0.000000 16 C 5.431635 2.956354 2.519634 1.506445 2.483365 17 C 7.213148 4.762232 4.813501 3.913986 4.678842 18 C 6.667165 4.353032 4.272872 3.670876 4.347067 19 C 10.385646 8.933478 8.946987 8.926931 9.259656 20 C 7.386322 5.330562 5.292672 4.938319 5.478926 21 C 8.372713 6.360323 6.527322 6.144206 6.769043 22 C 9.256042 7.441133 7.598465 7.344076 7.883154 23 C 9.257019 7.635301 7.636879 7.540433 7.922644 24 C 8.374721 6.804500 6.617263 6.602959 6.862189 25 C 7.393662 5.607214 5.359694 5.239841 5.551423 26 C 3.205044 2.505160 1.524030 2.531367 3.009600 27 C 3.569675 3.563510 2.535949 3.625586 3.681188 28 C 4.204115 4.693594 3.806596 4.771749 4.692896 29 C 4.523419 5.049163 4.346903 5.122644 5.146818 30 C 4.235860 4.365414 3.842879 4.415226 4.688499 31 C 3.582364 3.090258 2.554043 3.111855 3.648931 32 H 3.129744 4.454817 5.178713 6.607732 7.554654 33 H 1.081590 2.861298 3.526457 4.816837 5.837208 34 H 4.286248 2.623738 1.931510 2.535164 3.104367 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138302 5.720054 5.871760 4.950026 5.679488 37 H 8.608159 6.503356 6.806560 6.303175 7.046143 38 H 10.094324 8.299874 8.557981 8.275949 8.865318 39 H 8.629105 7.271539 6.968768 7.084553 7.205283 40 H 6.840810 5.127810 4.648316 4.614643 4.772352 41 H 3.862416 3.811517 2.736677 3.877044 3.824731 42 H 5.346668 6.093769 5.429759 6.175058 6.117193 43 H 4.899801 5.042318 4.687669 5.084944 5.405494 44 H 2.747930 1.091580 2.187542 2.818089 4.240465 45 H 3.314351 1.091653 2.179216 2.761390 4.184375 46 H 5.982374 4.193080 2.765703 2.163124 1.091755 47 H 6.787218 4.713366 3.502532 2.171119 1.092226 48 H 5.787530 4.240469 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366853 0.000000 19 C 7.738378 6.610107 5.703910 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026194 2.502235 3.721931 1.400517 22 C 5.972799 4.403586 3.774432 2.455334 2.420837 23 C 6.316095 5.196789 4.265290 1.438637 2.790997 24 C 5.538872 4.937725 3.764527 2.456348 2.420411 25 C 4.154595 3.757233 2.486659 3.723963 1.399860 26 C 3.861349 6.237170 5.763763 10.335493 6.785587 27 C 4.890112 7.258680 6.596398 10.621764 7.433171 28 C 6.140460 8.542992 7.946295 11.971166 8.814871 29 C 6.575292 8.973363 8.565770 12.989011 9.583413 30 C 5.852854 8.173784 7.947287 12.763676 9.096317 31 C 4.503862 6.808002 6.584597 11.500500 7.753967 32 H 6.773958 7.998848 7.095085 8.946353 7.191438 33 H 5.693394 7.603814 7.196348 11.290211 8.066526 34 H 2.520437 4.276886 3.260455 7.141396 3.854667 35 H 2.120298 4.255844 4.327320 9.806124 5.703012 36 H 3.489866 1.079702 2.208475 6.600048 2.934539 37 H 4.817413 2.737755 2.724222 4.589512 2.159782 38 H 6.862663 5.071583 4.650640 2.671213 3.405930 39 H 6.184770 5.878039 4.636286 2.673149 3.405366 40 H 3.773061 4.023583 2.683426 4.600161 2.149240 41 H 4.929686 7.190513 6.351825 9.893569 7.003713 42 H 7.640947 10.040324 9.644301 14.015368 10.657397 43 H 6.484591 8.710036 8.627452 13.633663 9.850293 44 H 3.350856 5.077171 4.945556 9.820681 6.065248 45 H 2.564662 3.917654 3.498752 8.054167 4.423617 46 H 2.756094 4.794446 4.178847 8.560530 5.074260 47 H 2.696590 4.495712 4.397936 9.428093 5.583108 48 H 3.437421 5.712124 5.401742 10.235191 6.524655 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093789 9.061951 7.971350 6.754717 27 C 8.751032 9.672311 9.444912 8.241356 7.146391 28 C 10.132832 11.058627 10.814644 9.593372 8.518172 29 C 10.859761 11.884551 11.769888 10.607413 9.452306 30 C 10.304332 11.425935 11.472120 10.405682 9.165769 31 C 8.940045 10.082323 10.183042 9.164738 7.896078 32 H 7.982302 8.432857 8.146279 7.365670 6.854225 33 H 9.077823 10.047894 10.109679 9.213123 8.150475 34 H 5.174325 6.057497 5.889040 4.773822 3.597120 35 H 6.796316 8.068476 8.396095 7.547150 6.170819 36 H 2.925986 4.245392 5.259719 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146542 1.083821 41 H 8.343134 9.149844 8.788602 7.530004 6.536107 42 H 11.939421 12.954797 12.814468 11.632899 10.497711 43 H 11.007510 12.181120 12.313516 11.296696 10.024907 44 H 7.008687 8.169656 8.492660 7.736751 6.502414 45 H 5.355990 6.449621 6.740517 6.029406 4.845787 46 H 6.431670 7.417030 7.286567 6.129640 4.898117 47 H 6.784153 7.936662 8.077220 7.109263 5.797312 48 H 7.829253 8.930238 8.921038 7.809550 6.527349 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554542 5.485314 6.280360 7.059670 7.113784 33 H 3.026888 3.487310 3.855223 3.856313 3.435126 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739971 4.020298 4.968255 5.018362 4.062290 36 H 7.288003 8.332396 9.610026 10.006618 9.160420 37 H 8.325725 9.172185 10.535263 11.145505 10.466507 38 H 10.066373 10.689643 12.075839 12.870029 12.364826 39 H 8.212228 8.300839 9.605817 10.714740 10.652778 40 H 5.947406 6.223824 7.576530 8.563043 8.369552 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735685 3.975058 4.899996 4.950438 4.019818 45 H 3.456556 4.470872 5.687097 6.109394 5.412457 46 H 3.350324 3.701516 4.811670 5.527903 5.299256 47 H 4.010481 4.736432 5.665493 5.999398 5.443903 48 H 2.669618 3.181066 3.946563 4.291777 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409394 0.000000 33 H 2.986505 4.162658 0.000000 34 H 4.436317 4.886833 4.869238 0.000000 35 H 2.792342 7.124759 4.744675 3.536194 0.000000 36 H 7.799165 8.818239 8.532635 5.316188 5.198980 37 H 9.084523 8.445325 9.245028 5.701596 6.801162 38 H 11.008113 9.197432 10.888860 7.080197 8.937882 39 H 9.483479 7.405164 9.496080 5.052318 8.091734 40 H 7.155454 6.468648 7.561406 2.809062 5.629089 41 H 3.371487 5.128932 4.060119 3.180576 4.515074 42 H 3.388359 7.822324 4.617709 6.935595 6.025901 43 H 2.133850 7.911371 3.967271 6.558013 4.529556 44 H 2.788527 5.163079 2.713080 3.618778 2.592108 45 H 4.095022 4.590957 3.806554 2.511050 3.091580 46 H 4.293507 7.293226 6.157312 2.655549 3.062373 47 H 4.447100 8.529559 6.765458 3.931345 2.517696 48 H 3.119440 7.773439 5.643902 3.749577 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309654 0.000000 38 H 4.711934 2.466506 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267234 8.877241 10.190195 7.484660 5.566150 42 H 11.068929 12.228638 13.944421 11.701671 9.589286 43 H 9.644352 11.083473 13.086458 11.598445 9.273415 44 H 5.964899 7.004252 8.971382 8.266976 6.075178 45 H 4.825041 5.460607 7.270228 6.604199 4.538269 46 H 5.807120 6.867428 8.445349 6.357639 4.011025 47 H 5.388769 6.974132 8.871887 7.525387 5.128764 48 H 6.710635 8.108242 9.922761 8.076048 5.683294 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467862 5.947209 4.492621 0.000000 45 H 4.550987 7.164390 6.059836 1.779223 0.000000 46 H 3.530332 6.492391 6.135797 4.755697 4.369867 47 H 4.901906 6.921625 6.028562 4.926376 4.844849 48 H 3.519745 5.195809 4.634680 4.446657 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775238 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367021 0.0722909 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0927396256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000017 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1406 184. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000107 -0.000004190 -0.000002075 2 9 -0.000001149 -0.000001850 -0.000000523 3 9 0.000001979 0.000004350 0.000001523 4 8 0.000000759 0.000001262 0.000000430 5 7 -0.000002906 0.000001164 0.000001387 6 7 -0.000002951 0.000001985 0.000001909 7 7 -0.000003993 0.000003008 0.000002728 8 7 0.000000739 -0.000001439 -0.000000989 9 7 0.000001163 0.000001493 0.000000334 10 6 -0.000003764 0.000003368 0.000002888 11 6 -0.000003479 0.000001734 0.000001989 12 6 -0.000001919 -0.000000437 0.000000406 13 6 -0.000000056 0.000000078 -0.000000022 14 6 0.000000921 -0.000001584 -0.000001018 15 6 0.000002858 -0.000001133 -0.000001451 16 6 0.000000516 -0.000002229 -0.000001254 17 6 -0.000000031 -0.000003822 -0.000001898 18 6 0.000000427 -0.000002235 -0.000001209 19 6 0.000000956 0.000001012 0.000000016 20 6 0.000000607 -0.000001430 -0.000000888 21 6 -0.000000119 -0.000002229 -0.000001016 22 6 0.000000178 -0.000001532 -0.000000807 23 6 0.000000911 0.000000066 -0.000000213 24 6 0.000001576 0.000000869 0.000000132 25 6 0.000001502 0.000000109 -0.000000367 26 6 0.000000212 0.000000662 0.000000243 27 6 0.000001060 0.000002250 0.000000778 28 6 0.000001151 0.000002801 0.000001042 29 6 0.000000610 0.000001871 0.000000701 30 6 -0.000000232 0.000000254 0.000000219 31 6 -0.000000396 -0.000000287 0.000000012 32 1 -0.000004047 0.000004195 0.000003336 33 1 -0.000003464 0.000001302 0.000001700 34 1 0.000000682 0.000000851 0.000000216 35 1 0.000000322 -0.000002441 -0.000001330 36 1 -0.000000266 -0.000004836 -0.000002290 37 1 -0.000000897 -0.000003401 -0.000001417 38 1 -0.000000573 -0.000002063 -0.000000880 39 1 0.000002268 0.000002117 0.000000321 40 1 0.000002018 0.000000744 -0.000000293 41 1 0.000001509 0.000003051 0.000001013 42 1 0.000000730 0.000002354 0.000000934 43 1 -0.000000722 -0.000000533 -0.000000040 44 1 -0.000002626 -0.000001233 0.000000152 45 1 -0.000002162 -0.000000846 0.000000280 46 1 0.000003409 -0.000000191 -0.000001172 47 1 0.000003477 -0.000002248 -0.000002195 48 1 0.000003105 -0.000000760 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004836 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000084 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= 3.64D-11 DEPred=-3.79D-12 R=-9.61D+00 Trust test=-9.61D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.87612969D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -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 0.000292 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-7.606659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.935240 6.652536 2 9 0 -2.032133 10.792555 2.892813 3 9 0 2.331544 9.568305 -0.072456 4 8 0 1.107691 8.410915 4.417669 5 7 0 1.139578 11.153892 5.063903 6 7 0 2.169558 10.877974 5.888392 7 7 0 2.735978 12.511866 4.433101 8 7 0 -0.479087 7.355684 6.488463 9 7 0 3.707039 4.240086 12.055706 10 6 0 3.099803 11.716775 5.474191 11 6 0 1.497551 12.123473 4.200578 12 6 0 -0.086636 10.387409 5.130815 13 6 0 -0.046796 9.169974 4.171863 14 6 0 -1.327752 8.298847 4.358231 15 6 0 -1.293931 7.069428 3.440533 16 6 0 -1.458086 7.853065 5.791292 17 6 0 -2.195112 7.250860 8.028203 18 6 0 -0.874509 7.014122 7.766950 19 6 0 2.935981 4.712584 11.333134 20 6 0 0.108779 6.431312 8.698236 21 6 0 -0.140767 6.387427 10.075642 22 6 0 0.780821 5.822346 10.942779 23 6 0 1.975714 5.298406 10.436264 24 6 0 2.241138 5.346076 9.063877 25 6 0 1.310392 5.910221 8.204073 26 6 0 0.049446 9.668485 2.734890 27 6 0 1.164461 9.370399 1.952915 28 6 0 1.249248 9.868016 0.661424 29 6 0 0.262430 10.663458 0.101305 30 6 0 -0.854622 10.967629 0.872839 31 6 0 -0.938856 10.468351 2.161497 32 1 0 4.072570 11.761432 5.942274 33 1 0 0.829902 12.506524 3.440741 34 1 0 1.008738 8.009140 5.298385 35 1 0 -2.196727 8.914560 4.111023 36 1 0 -2.751906 7.043234 8.929662 37 1 0 -1.053402 6.814269 10.477937 38 1 0 0.587625 5.791347 12.009053 39 1 0 3.170238 4.940120 8.680009 40 1 0 1.505417 5.945571 7.138529 41 1 0 1.961444 8.760593 2.358360 42 1 0 0.373064 11.032109 -0.911290 43 1 0 -1.659555 11.585357 0.492304 44 1 0 -0.930291 11.037364 4.891331 45 1 0 -0.179739 10.045085 6.163217 46 1 0 -0.401007 6.477165 3.649908 47 1 0 -2.177285 6.448382 3.604689 48 1 0 -1.274169 7.375577 2.392168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813164 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668254 4.225623 4.795684 0.000000 5 N 5.451220 3.860562 5.506092 2.818254 0.000000 6 N 5.965587 5.160911 6.105176 3.062183 1.347877 7 N 7.638807 5.297490 5.397051 4.412409 2.188721 8 N 2.556041 5.210829 7.472683 2.814172 4.367589 9 N 9.345574 12.642450 13.318191 9.082513 10.162573 10 C 7.242087 5.818459 5.997619 4.001682 2.080303 11 C 6.591751 3.992525 5.048093 3.739278 1.346685 12 C 4.074686 2.992951 5.795908 2.416924 1.447609 13 C 4.022859 2.865363 4.881538 1.403364 2.477730 14 C 2.840872 2.976941 5.884977 2.438744 3.838876 15 C 3.721943 3.834920 5.632899 2.919276 5.023956 16 C 1.735998 4.167891 7.189360 2.963318 4.262911 17 C 1.717763 6.240385 9.564615 5.028936 5.927975 18 C 2.540230 6.274859 8.846407 4.134953 5.338605 19 C 8.191043 11.527672 12.410917 8.052575 9.166285 20 C 3.985398 7.570131 9.576348 4.820779 6.047618 21 C 4.698850 8.635708 10.918526 6.137248 7.033918 22 C 6.073531 9.870037 11.737646 7.027417 7.944512 23 C 6.757352 10.156386 11.348650 6.831154 7.990501 24 C 6.293082 9.273996 10.065186 5.680246 7.137503 25 C 4.977055 7.951046 9.106330 4.542181 6.114403 26 C 5.237154 2.370959 3.619282 2.352256 2.969700 27 C 6.417417 3.622727 2.345928 2.645533 3.586044 28 C 7.574516 4.074474 1.341556 4.031446 4.587736 29 C 7.795263 3.615827 2.347506 4.941600 5.063328 30 C 6.859019 2.344670 3.606016 4.790958 4.645055 31 C 5.539298 1.354690 4.061545 3.675828 3.635081 32 H 8.040241 6.892411 6.634602 4.726615 3.121391 33 H 6.752737 3.380704 4.819815 4.219665 2.135455 34 H 4.197026 4.772952 5.746890 0.973076 3.156195 35 H 2.829444 2.244547 6.199525 3.356615 4.129590 36 H 2.454710 7.142761 10.642161 6.093039 6.854579 37 H 4.420111 8.620834 11.417240 6.629212 7.276899 38 H 6.774696 10.722922 12.777697 8.047467 8.791852 39 H 7.120376 9.736904 9.936254 5.870951 7.470660 40 H 4.915588 7.350756 8.112027 3.693127 5.618231 41 H 6.585797 4.512556 2.588095 2.256529 3.704498 42 H 8.827930 4.507057 2.584959 5.983990 6.025388 43 H 7.278129 2.555346 4.507364 5.757015 5.377808 44 H 4.105789 2.295226 6.118569 3.357969 2.080316 45 H 3.526786 3.832182 6.739250 2.715682 2.044148 46 H 4.207886 4.675078 5.556795 2.570023 5.122944 47 H 3.481048 4.404506 6.601882 3.911974 5.939083 48 H 4.616990 3.535660 4.887085 3.293606 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447688 6.414621 0.000000 9 N 9.190275 11.290235 7.630517 0.000000 10 C 1.319282 1.359561 5.732043 9.979276 0.000000 11 C 2.202630 1.318567 5.645646 11.346041 2.086793 12 C 2.430018 3.601009 3.344934 10.006781 3.469656 13 C 3.282675 4.356640 2.974081 10.027465 4.252451 14 C 4.607001 5.853975 2.479452 10.053546 5.703581 15 C 5.700245 6.844376 3.167932 10.355486 6.711073 16 C 4.724331 6.413991 1.300721 8.886789 5.983575 17 C 6.065072 8.057207 2.307928 7.753768 7.382649 18 C 5.265423 7.373965 1.381142 6.861435 6.570148 19 C 8.261032 10.415338 6.489954 1.157538 9.133058 20 C 5.649322 7.878242 2.466403 5.387166 6.875814 21 C 6.560158 8.810374 3.730929 4.830874 7.750909 22 C 7.282499 9.536678 4.876415 3.507835 8.368239 23 C 7.200854 9.415412 5.083658 2.596174 8.190312 24 C 6.378928 8.546198 4.250989 3.510430 7.362673 25 C 5.547892 7.735259 2.869654 4.834082 6.661104 26 C 3.987770 4.264526 4.440462 11.389605 4.583005 27 C 4.332549 4.299977 5.227956 11.612545 4.653000 28 C 5.402608 4.840027 6.576727 12.943879 5.477699 29 C 6.097010 5.319728 7.230976 14.001169 6.166690 30 C 5.857429 5.287016 6.687481 13.824800 6.113193 31 C 4.870295 4.779178 5.350021 12.580580 5.370594 32 H 2.098775 2.151100 6.358185 9.699398 1.080449 33 H 3.230767 2.148938 6.126436 12.281268 3.148186 34 H 3.150527 4.899655 2.014178 8.194387 4.260284 35 H 5.106709 6.113585 3.321537 10.946376 6.145231 36 H 6.940848 8.957783 3.350043 7.703750 8.247713 37 H 6.925684 9.130282 4.066801 5.637160 8.143780 38 H 8.114110 10.352577 5.836261 3.484154 9.172032 39 H 6.637213 8.692304 4.894425 3.489059 7.497018 40 H 5.131522 7.207624 2.519774 5.651058 6.214409 41 H 4.121618 4.356203 4.998771 10.840693 4.443341 42 H 7.034687 6.027898 8.306540 15.012993 6.976980 43 H 6.654342 5.975702 7.432198 14.712770 6.891151 44 H 3.260153 3.978147 4.038463 10.910366 4.128315 45 H 2.507674 4.192817 2.725486 9.139283 3.744957 46 H 5.566483 6.846289 2.972421 9.619668 6.560274 47 H 6.612989 7.848073 3.467453 10.531930 7.687565 48 H 6.029065 6.828481 4.172791 11.314933 6.890319 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333014 1.550266 0.000000 14 C 4.757620 2.549381 1.560270 0.000000 15 C 5.823521 3.914538 2.549997 1.534530 0.000000 16 C 5.431624 2.956350 2.519631 1.506444 2.483365 17 C 7.213101 4.762192 4.813483 3.913987 4.678864 18 C 6.667169 4.353047 4.272875 3.670874 4.347052 19 C 10.385746 8.933567 8.947015 8.926925 9.259591 20 C 7.386360 5.330608 5.292686 4.938315 5.478889 21 C 8.372734 6.360354 6.527327 6.144205 6.769017 22 C 9.256088 7.441183 7.598477 7.344073 7.883115 23 C 9.257103 7.635380 7.636904 7.540426 7.922585 24 C 8.374825 6.804597 6.617298 6.602949 6.862118 25 C 7.393747 5.607300 5.359726 5.239832 5.551358 26 C 3.205029 2.505160 1.524030 2.531367 3.009600 27 C 3.569643 3.563509 2.535950 3.625588 3.681191 28 C 4.204088 4.693593 3.806597 4.771750 4.692899 29 C 4.523407 5.049161 4.346902 5.122644 5.146820 30 C 4.235863 4.365411 3.842878 4.415224 4.688498 31 C 3.582368 3.090256 2.554041 3.111852 3.648929 32 H 3.129744 4.454817 5.178724 6.607735 7.554663 33 H 1.081590 2.861301 3.526429 4.816825 5.837181 34 H 4.286240 2.623754 1.931512 2.535154 3.104345 35 H 4.894162 2.767986 2.165904 1.093312 2.160812 36 H 8.138240 5.720001 5.871737 4.950027 5.679517 37 H 8.608150 6.503359 6.806554 6.303178 7.046135 38 H 10.094358 8.299914 8.557988 8.275948 8.865285 39 H 8.629237 7.271655 6.968813 7.084541 7.205197 40 H 6.840913 5.127911 4.648359 4.614630 4.772272 41 H 3.862372 3.811518 2.736679 3.877048 3.824736 42 H 5.346657 6.093767 5.429758 6.175058 6.117195 43 H 4.899815 5.042315 4.687667 5.084942 5.405492 44 H 2.747942 1.091580 2.187542 2.818092 4.240467 45 H 3.314355 1.091654 2.179216 2.761387 4.184372 46 H 5.982353 4.193080 2.765705 2.163123 1.091754 47 H 6.787205 4.713365 3.502532 2.171118 1.092227 48 H 5.787512 4.240467 2.809559 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610108 5.703910 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715833 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316093 5.196790 4.265290 1.438637 2.790997 24 C 5.538869 4.937726 3.764526 2.456348 2.420410 25 C 4.154591 3.757233 2.486658 3.723963 1.399860 26 C 3.861347 6.237156 5.763763 10.335514 6.785595 27 C 4.890112 7.258671 6.596396 10.621772 7.433172 28 C 6.140459 8.542983 7.946292 11.971172 8.814871 29 C 6.575290 8.973353 8.565769 12.989025 9.583418 30 C 5.852851 8.173771 7.947288 12.763700 9.096326 31 C 4.503858 6.807986 6.584599 11.500528 7.753979 32 H 6.773942 7.998762 7.095068 8.946478 7.191464 33 H 5.693388 7.603784 7.196359 11.290303 8.066566 34 H 2.520424 4.276862 3.260444 7.141410 3.854666 35 H 2.120299 4.255844 4.327324 9.806130 5.703017 36 H 3.489866 1.079702 2.208476 6.600051 2.934540 37 H 4.817417 2.737756 2.724224 4.589512 2.159782 38 H 6.862665 5.071584 4.650640 2.671212 3.405930 39 H 6.184765 5.878039 4.636285 2.673148 3.405366 40 H 3.773053 4.023582 2.683424 4.600162 2.149239 41 H 4.929688 7.190506 6.351822 9.893568 7.003710 42 H 7.640945 10.040315 9.644300 14.015380 10.657400 43 H 6.484587 8.710021 8.627454 13.633692 9.850305 44 H 3.350859 5.077140 4.945581 9.820781 6.065304 45 H 2.564654 3.917601 3.498772 8.054274 4.423678 46 H 2.756092 4.794464 4.178824 8.560444 5.074209 47 H 2.696594 4.495750 4.397921 9.428009 5.583064 48 H 3.437422 5.712144 5.401728 10.235125 6.524621 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399585 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415856 2.790820 2.408246 1.387015 0.000000 26 C 8.042895 9.093796 9.061968 7.971374 6.754738 27 C 8.751025 9.672306 9.444918 8.241370 7.146404 28 C 10.132825 11.058622 10.814647 9.593383 8.518182 29 C 10.859761 11.884555 11.769899 10.607428 9.452319 30 C 10.304340 11.425948 11.472140 10.405705 9.165787 31 C 8.940055 10.082339 10.183066 9.164765 7.896100 32 H 7.982285 8.432876 8.146377 7.365823 6.854344 33 H 9.077856 10.047946 10.109758 9.213212 8.150547 34 H 5.174311 6.057491 5.889051 4.773850 3.597148 35 H 6.796327 8.068486 8.396101 7.547151 6.170818 36 H 2.925987 4.245394 5.259722 5.275306 4.279307 37 H 1.084867 2.136437 3.387495 3.874164 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873660 3.407016 2.153993 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146543 1.083821 41 H 8.343120 9.149832 8.788600 7.530015 6.536119 42 H 11.939421 12.954800 12.814477 11.632912 10.497722 43 H 11.007523 12.181140 12.313541 11.296721 10.024926 44 H 7.008733 8.169721 8.492749 7.736851 6.502500 45 H 5.356029 6.449683 6.740614 6.029524 4.845894 46 H 6.431628 7.416972 7.286488 6.129548 4.898033 47 H 6.784126 7.936616 8.077145 7.109169 5.797227 48 H 7.829228 8.930199 8.920979 7.809479 6.527286 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391256 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554571 5.485355 6.280410 7.059719 7.113825 33 H 3.026846 3.487239 3.855150 3.856261 3.435103 34 H 3.200808 3.615169 5.001467 5.883198 5.640056 35 H 2.739970 4.020298 4.968254 5.018360 4.062286 36 H 7.287985 8.332384 9.610015 10.006605 9.160402 37 H 8.325719 9.172171 10.535251 11.145500 10.466510 38 H 10.066377 10.689634 12.075830 12.870031 12.364839 39 H 8.212260 8.300862 9.605835 10.714761 10.652806 40 H 5.947434 6.223848 7.576548 8.563060 8.369571 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735680 3.975053 4.899987 4.950428 4.019809 45 H 3.456556 4.470874 5.687098 6.109393 5.412453 46 H 3.350327 3.701523 4.811678 5.527909 5.299259 47 H 4.010479 4.736433 5.665495 5.999397 5.443899 48 H 2.669615 3.181065 3.946563 4.291777 3.922655 31 32 33 34 35 31 C 0.000000 32 H 6.409425 0.000000 33 H 2.986490 4.162658 0.000000 34 H 4.436317 4.886855 4.869219 0.000000 35 H 2.792339 7.124762 4.744677 3.536187 0.000000 36 H 7.799144 8.818127 8.532593 5.316163 5.198978 37 H 9.084526 8.445250 9.245039 5.701570 6.801178 38 H 11.008128 9.197422 10.888907 7.080184 8.937895 39 H 9.483512 7.405383 9.496188 5.052360 8.091732 40 H 7.155477 6.468813 7.561486 2.809116 5.629081 41 H 3.371488 5.128969 4.060041 3.180579 4.515076 42 H 3.388359 7.822378 4.617659 6.935596 6.025899 43 H 2.133850 7.911411 3.967269 6.558013 4.529551 44 H 2.788520 5.163077 2.713102 3.618793 2.592110 45 H 4.095019 4.590947 3.806565 2.511073 3.091574 46 H 4.293508 7.293237 6.157277 2.655524 3.062373 47 H 4.447095 8.529565 6.765437 3.931325 2.517694 48 H 3.119438 7.773455 5.643867 3.749556 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309653 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289452 4.958237 4.298489 0.000000 40 H 4.747402 4.295793 4.958643 2.481677 0.000000 41 H 8.267225 8.877219 10.190176 7.484681 5.566177 42 H 11.068916 12.228634 13.944422 11.701689 9.589300 43 H 9.644332 11.083482 13.086477 11.598474 9.273432 44 H 5.964853 7.004274 8.971440 8.267091 6.075272 45 H 4.824974 5.460611 7.270278 6.604336 4.538392 46 H 5.807148 6.867404 8.445297 6.357532 4.010925 47 H 5.388820 6.974133 8.871852 7.525273 5.128658 48 H 6.710663 8.108235 9.922729 8.075962 5.683217 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947198 4.492612 0.000000 45 H 4.550992 7.164388 6.059831 1.779224 0.000000 46 H 3.530342 6.492398 6.135799 4.755700 4.369867 47 H 4.901911 6.921625 6.028557 4.926377 4.844846 48 H 3.519745 5.195810 4.634679 4.446656 4.748143 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0922533505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000081 0.000032 -0.000028 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2412 2070. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1359 255. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000215 -0.000004345 -0.000002174 2 9 -0.000001284 -0.000001744 -0.000000672 3 9 0.000001938 0.000004313 0.000001549 4 8 0.000000636 0.000001434 0.000000286 5 7 -0.000002497 0.000000662 0.000001350 6 7 -0.000003309 0.000002227 0.000002287 7 7 -0.000004303 0.000003761 0.000003175 8 7 0.000000929 -0.000001193 -0.000000842 9 7 0.000001352 0.000001489 0.000000536 10 6 -0.000003520 0.000002673 0.000002142 11 6 -0.000003308 0.000001917 0.000001778 12 6 -0.000002169 -0.000000141 0.000000552 13 6 0.000000102 -0.000000260 0.000000139 14 6 0.000000691 -0.000001372 -0.000001019 15 6 0.000002753 -0.000001252 -0.000001537 16 6 0.000000673 -0.000002075 -0.000001331 17 6 0.000000031 -0.000003840 -0.000002003 18 6 0.000000394 -0.000002297 -0.000001204 19 6 0.000000911 0.000000893 -0.000000072 20 6 0.000000507 -0.000001431 -0.000000928 21 6 -0.000000265 -0.000002167 -0.000000880 22 6 -0.000000184 -0.000001407 -0.000000548 23 6 0.000001002 0.000000091 -0.000000139 24 6 0.000001730 0.000000881 -0.000000280 25 6 0.000001605 0.000000065 -0.000000513 26 6 0.000000371 0.000000689 0.000000243 27 6 0.000000862 0.000002289 0.000000905 28 6 0.000001376 0.000002802 0.000000930 29 6 0.000000429 0.000001839 0.000000809 30 6 -0.000000250 0.000000345 0.000000190 31 6 -0.000000202 -0.000000298 -0.000000096 32 1 -0.000004073 0.000004148 0.000003319 33 1 -0.000003446 0.000001241 0.000001785 34 1 0.000000727 0.000000806 0.000000122 35 1 0.000000362 -0.000002570 -0.000001218 36 1 -0.000000238 -0.000004843 -0.000002305 37 1 -0.000000848 -0.000003450 -0.000001433 38 1 -0.000000602 -0.000002078 -0.000000821 39 1 0.000002371 0.000002124 0.000000293 40 1 0.000002046 0.000000753 -0.000000219 41 1 0.000001522 0.000002950 0.000001050 42 1 0.000000750 0.000002365 0.000000908 43 1 -0.000000708 -0.000000502 -0.000000026 44 1 -0.000002500 -0.000001394 0.000000345 45 1 -0.000002233 -0.000000865 0.000000209 46 1 0.000003487 -0.000000239 -0.000001129 47 1 0.000003542 -0.000002217 -0.000002204 48 1 0.000003056 -0.000000780 -0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000574 RMS 0.000000107 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -7.28D-12 DEPred=-7.61D-11 R= 9.57D-02 Trust test= 9.57D-02 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.43148013D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60209 0.39791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 0.00000 3.28056 R2 3.24610 0.00000 -0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 -0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 -0.00000 -0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 -0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49173 -0.00000 -0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 -0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 -0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R21 2.94848 0.00000 -0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 -0.00000 0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 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D98 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 -0.00000 0.00000 0.00389 D101 -3.10787 -0.00000 -0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 -0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 -0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 -0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 -0.00000 -0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D119 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.046797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963158 7.935197 6.652519 2 9 0 -2.032125 10.792571 2.892825 3 9 0 2.331537 9.568304 -0.072460 4 8 0 1.107686 8.410896 4.417657 5 7 0 1.139591 11.153872 5.063905 6 7 0 2.169585 10.877935 5.888372 7 7 0 2.735982 12.511861 4.433109 8 7 0 -0.479089 7.355688 6.488462 9 7 0 3.707049 4.240137 12.055724 10 6 0 3.099825 11.716743 5.474173 11 6 0 1.497551 12.123473 4.200597 12 6 0 -0.086624 10.387394 5.130823 13 6 0 -0.046796 9.169965 4.171862 14 6 0 -1.327758 8.298847 4.358227 15 6 0 -1.293948 7.069433 3.440523 16 6 0 -1.458092 7.853056 5.791287 17 6 0 -2.195124 7.250823 8.028188 18 6 0 -0.874515 7.014111 7.766944 19 6 0 2.935988 4.712623 11.333147 20 6 0 0.108776 6.431313 8.698234 21 6 0 -0.140776 6.387428 10.075640 22 6 0 0.780816 5.822359 10.942781 23 6 0 1.975718 5.298433 10.436272 24 6 0 2.241148 5.346105 9.063886 25 6 0 1.310399 5.910237 8.204077 26 6 0 0.049445 9.668486 2.734892 27 6 0 1.164456 9.370396 1.952913 28 6 0 1.249245 9.868020 0.661424 29 6 0 0.262432 10.663472 0.101311 30 6 0 -0.854617 10.967648 0.872850 31 6 0 -0.938852 10.468363 2.161505 32 1 0 4.072599 11.761389 5.942240 33 1 0 0.829889 12.506542 3.440780 34 1 0 1.008737 8.009124 5.298375 35 1 0 -2.196730 8.914566 4.111026 36 1 0 -2.751921 7.043181 8.929642 37 1 0 -1.053417 6.814259 10.477930 38 1 0 0.587615 5.791358 12.009055 39 1 0 3.170254 4.940159 8.680023 40 1 0 1.505428 5.945588 7.138534 41 1 0 1.961435 8.760582 2.358352 42 1 0 0.373066 11.032129 -0.911282 43 1 0 -1.659546 11.585384 0.492320 44 1 0 -0.930278 11.037353 4.891349 45 1 0 -0.179722 10.045063 6.163223 46 1 0 -0.401026 6.477163 3.649890 47 1 0 -2.177304 6.448390 3.604678 48 1 0 -1.274190 7.375587 2.392159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813181 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668262 4.225625 4.795681 0.000000 5 N 5.451249 3.860559 5.506088 2.818258 0.000000 6 N 5.965625 5.160907 6.105152 3.062175 1.347877 7 N 7.638837 5.297479 5.397060 4.412426 2.188721 8 N 2.556041 5.210825 7.472683 2.814170 4.367573 9 N 9.345573 12.642437 13.318192 9.082510 10.162534 10 C 7.242124 5.818450 5.997599 4.001684 2.080302 11 C 6.591775 3.992516 5.048112 3.739297 1.346685 12 C 4.074712 2.992955 5.795909 2.416925 1.447609 13 C 4.022870 2.865365 4.881538 1.403364 2.477730 14 C 2.840871 2.976945 5.884977 2.438744 3.838876 15 C 3.721926 3.834923 5.632899 2.919274 5.023956 16 C 1.735999 4.167894 7.189360 2.963319 4.262914 17 C 1.717763 6.240393 9.564616 5.028942 5.927993 18 C 2.540231 6.274859 8.846408 4.134955 5.338602 19 C 8.191043 11.527660 12.410917 8.052572 9.166249 20 C 3.985398 7.570126 9.576349 4.820779 6.047602 21 C 4.698849 8.635700 10.918527 6.137251 7.033905 22 C 6.073531 9.870027 11.737648 7.027419 7.944491 23 C 6.757352 10.156375 11.348650 6.831152 7.990470 24 C 6.293082 9.273988 10.065185 5.680240 7.137467 25 C 4.977056 7.951041 9.106330 4.542176 6.114374 26 C 5.237163 2.370959 3.619282 2.352255 2.969696 27 C 6.417421 3.622727 2.345928 2.645530 3.586040 28 C 7.574521 4.074474 1.341556 4.031443 4.587732 29 C 7.795270 3.615827 2.347506 4.941598 5.063323 30 C 6.859029 2.344670 3.606016 4.790957 4.645050 31 C 5.539310 1.354691 4.061545 3.675827 3.635076 32 H 8.040281 6.892402 6.634571 4.726613 3.121391 33 H 6.752753 3.380693 4.819859 4.219690 2.135455 34 H 4.197037 4.772954 5.746887 0.973076 3.156191 35 H 2.829446 2.244551 6.199526 3.356615 4.129590 36 H 2.454710 7.142772 10.642163 6.093046 6.854602 37 H 4.420111 8.620826 11.417241 6.629217 7.276894 38 H 6.774696 10.722910 12.777698 8.047470 8.791834 39 H 7.120377 9.736895 9.936253 5.870942 7.470618 40 H 4.915589 7.350753 8.112025 3.693117 5.618198 41 H 6.585799 4.512556 2.588095 2.256525 3.704495 42 H 8.827936 4.507056 2.584959 5.983988 6.025383 43 H 7.278140 2.555346 4.507364 5.757014 5.377802 44 H 4.105812 2.295231 6.118574 3.357970 2.080315 45 H 3.526820 3.832188 6.739248 2.715681 2.044149 46 H 4.207869 4.675081 5.556793 2.570019 5.122944 47 H 3.481019 4.404511 6.601883 3.911972 5.939083 48 H 4.616974 3.535663 4.887087 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447675 6.414614 0.000000 9 N 9.190233 11.290201 7.630518 0.000000 10 C 1.319282 1.359561 5.732034 9.979237 0.000000 11 C 2.202630 1.318566 5.645636 11.346007 2.086793 12 C 2.430019 3.601009 3.344915 10.006746 3.469656 13 C 3.282669 4.356647 2.974074 10.027454 4.252448 14 C 4.607000 5.853980 2.479453 10.053549 5.703581 15 C 5.700239 6.844384 3.167944 10.355509 6.711071 16 C 4.724337 6.413998 1.300721 8.886790 5.983582 17 C 6.065101 8.057228 2.307928 7.753768 7.382677 18 C 5.265427 7.373968 1.381142 6.861435 6.570155 19 C 8.260994 10.415308 6.489955 1.157538 9.133024 20 C 5.649311 7.878233 2.466404 5.387165 6.875807 21 C 6.560155 8.810367 3.730929 4.830874 7.750909 22 C 7.282485 9.536663 4.876415 3.507834 8.368229 23 C 7.200822 9.415387 5.083658 2.596174 8.190285 24 C 6.378884 8.546170 4.250991 3.510431 7.362636 25 C 5.547857 7.735239 2.869657 4.834082 6.661076 26 C 3.987755 4.264528 4.440459 11.389598 4.582994 27 C 4.332528 4.299985 5.227953 11.612542 4.652985 28 C 5.402586 4.840030 6.576726 12.943876 5.477680 29 C 6.096991 5.319724 7.230974 14.001164 6.166670 30 C 5.857414 5.287006 6.687479 13.824791 6.113176 31 C 4.870284 4.779171 5.350017 12.580570 5.370580 32 H 2.098774 2.151100 6.358178 9.699358 1.080449 33 H 3.230766 2.148938 6.126426 12.281236 3.148186 34 H 3.150515 4.899664 2.014177 8.194383 4.260282 35 H 5.106709 6.113584 3.321535 10.946374 6.145230 36 H 6.940885 8.957809 3.350043 7.703748 8.247750 37 H 6.925695 9.130283 4.066799 5.637160 8.143792 38 H 8.114102 10.352564 5.836260 3.484154 9.172026 39 H 6.637156 8.692269 4.894427 3.489060 7.496968 40 H 5.131477 7.207602 2.519778 5.651058 6.214373 41 H 4.121596 4.356218 4.998769 10.840692 4.443328 42 H 7.034667 6.027893 8.306539 15.012988 6.976958 43 H 6.654329 5.975687 7.432195 14.712759 6.891133 44 H 3.260156 3.978142 4.038441 10.910326 4.128315 45 H 2.507681 4.192817 2.725462 9.139240 3.744961 46 H 5.566474 6.846300 2.972438 9.619698 6.560272 47 H 6.612985 7.848080 3.467468 10.531959 7.687565 48 H 6.029057 6.828489 4.172802 11.314957 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333023 1.550266 0.000000 14 C 4.757624 2.549381 1.560270 0.000000 15 C 5.823531 3.914539 2.549997 1.534531 0.000000 16 C 5.431628 2.956350 2.519632 1.506445 2.483365 17 C 7.213115 4.762203 4.813489 3.913987 4.678856 18 C 6.667167 4.353039 4.272873 3.670875 4.347057 19 C 10.385715 8.933534 8.947005 8.926927 9.259613 20 C 7.386347 5.330589 5.292680 4.938316 5.478902 21 C 8.372721 6.360336 6.527322 6.144205 6.769026 22 C 9.256068 7.441160 7.598471 7.344074 7.883129 23 C 9.257077 7.635350 7.636895 7.540429 7.922605 24 C 8.374798 6.804565 6.617288 6.602953 6.862141 25 C 7.393725 5.607271 5.359717 5.239836 5.551379 26 C 3.205037 2.505160 1.524030 2.531367 3.009602 27 C 3.569660 3.563509 2.535950 3.625588 3.681191 28 C 4.204102 4.693593 3.806596 4.771750 4.692900 29 C 4.523413 5.049162 4.346903 5.122645 5.146821 30 C 4.235861 4.365414 3.842878 4.415226 4.688501 31 C 3.582366 3.090258 2.554043 3.111854 3.648932 32 H 3.129744 4.454817 5.178719 6.607734 7.554659 33 H 1.081590 2.861299 3.526444 4.816831 5.837196 34 H 4.286249 2.623749 1.931511 2.535157 3.104351 35 H 4.894161 2.767987 2.165905 1.093312 2.160812 36 H 8.138258 5.720017 5.871744 4.950027 5.679508 37 H 8.608141 6.503348 6.806550 6.303175 7.046139 38 H 10.094339 8.299892 8.557982 8.275947 8.865297 39 H 8.629205 7.271618 6.968801 7.084547 7.205225 40 H 6.840892 5.127881 4.648349 4.614636 4.772297 41 H 3.862395 3.811516 2.736678 3.877046 3.824735 42 H 5.346663 6.093769 5.429759 6.175059 6.117197 43 H 4.899808 5.042318 4.687669 5.084944 5.405495 44 H 2.747935 1.091580 2.187542 2.818090 4.240466 45 H 3.314353 1.091654 2.179216 2.761389 4.184373 46 H 5.982365 4.193079 2.765704 2.163124 1.091755 47 H 6.787212 4.713365 3.502532 2.171118 1.092226 48 H 5.787523 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538871 4.937725 3.764526 2.456348 2.420410 25 C 4.154593 3.757233 2.486659 3.723963 1.399860 26 C 3.861348 6.237161 5.763763 10.335506 6.785592 27 C 4.890112 7.258674 6.596396 10.621768 7.433171 28 C 6.140460 8.542986 7.946293 11.971169 8.814870 29 C 6.575292 8.973357 8.565769 12.989020 9.583416 30 C 5.852853 8.173776 7.947288 12.763692 9.096323 31 C 4.503860 6.807992 6.584599 11.500519 7.753975 32 H 6.773950 7.998796 7.095078 8.946444 7.191460 33 H 5.693389 7.603789 7.196353 11.290274 8.066551 34 H 2.520429 4.276871 3.260448 7.141406 3.854667 35 H 2.120299 4.255844 4.327322 9.806128 5.703015 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817415 2.737758 2.724223 4.589512 2.159782 38 H 6.862664 5.071585 4.650640 2.671212 3.405930 39 H 6.184768 5.878038 4.636286 2.673148 3.405366 40 H 3.773057 4.023581 2.683425 4.600161 2.149240 41 H 4.929687 7.190508 6.351822 9.893567 7.003709 42 H 7.640946 10.040318 9.644300 14.015375 10.657399 43 H 6.484590 8.710027 8.627454 13.633682 9.850301 44 H 3.350854 5.077146 4.945567 9.820742 6.065279 45 H 2.564656 3.917617 3.498761 8.054234 4.423653 46 H 2.756093 4.794458 4.178832 8.560473 5.074227 47 H 2.696592 4.495738 4.397926 9.428036 5.583079 48 H 3.437422 5.712137 5.401733 10.235147 6.524633 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042892 9.093791 9.061962 7.971368 6.754733 27 C 8.751024 9.672305 9.444915 8.241367 7.146401 28 C 10.132825 11.058621 10.814645 9.593381 8.518180 29 C 10.859758 11.884551 11.769894 10.607425 9.452316 30 C 10.304335 11.425942 11.472133 10.405699 9.165783 31 C 8.940049 10.082332 10.183058 9.164758 7.896095 32 H 7.982291 8.432872 8.146351 7.365783 6.854315 33 H 9.077837 10.047922 10.109732 9.213189 8.150529 34 H 5.174314 6.057492 5.889048 4.773843 3.597141 35 H 6.796322 8.068482 8.396099 7.547152 6.170819 36 H 2.925988 4.245394 5.259720 5.275303 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343122 9.149833 8.788599 7.530012 6.536116 42 H 11.939418 12.954797 12.814474 11.632909 10.497720 43 H 11.007517 12.181131 12.313533 11.296715 10.024922 44 H 7.008708 8.169690 8.492714 7.736816 6.502470 45 H 5.356008 6.449654 6.740577 6.029483 4.845857 46 H 6.431643 7.416992 7.286515 6.129578 4.898060 47 H 6.784136 7.936633 8.077170 7.109198 5.797254 48 H 7.829237 8.930213 8.920999 7.809503 6.527307 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554556 5.485333 6.280382 7.059692 7.113803 33 H 3.026868 3.487276 3.855189 3.856289 3.435115 34 H 3.200808 3.615167 5.001465 5.883197 5.640055 35 H 2.739971 4.020299 4.968256 5.018362 4.062289 36 H 7.287991 8.332388 9.610019 10.006610 9.160409 37 H 8.325716 9.172171 10.535250 11.145497 10.466504 38 H 10.066372 10.689633 12.075829 12.870026 12.364831 39 H 8.212253 8.300857 9.605832 10.714757 10.652800 40 H 5.947429 6.223844 7.576546 8.563058 8.369569 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899993 4.950435 4.019815 45 H 3.456556 4.470873 5.687098 6.109394 5.412457 46 H 3.350327 3.701522 4.811677 5.527908 5.299260 47 H 4.010482 4.736435 5.665497 5.999401 5.443903 48 H 2.669619 3.181068 3.946566 4.291780 3.922658 31 32 33 34 35 31 C 0.000000 32 H 6.409408 0.000000 33 H 2.986497 4.162658 0.000000 34 H 4.436317 4.886851 4.869232 0.000000 35 H 2.792341 7.124762 4.744676 3.536190 0.000000 36 H 7.799151 8.818170 8.532602 5.316172 5.198979 37 H 9.084521 8.445272 9.245021 5.701576 6.801171 38 H 11.008120 9.197425 10.888881 7.080187 8.937889 39 H 9.483504 7.405326 9.496164 5.052350 8.091734 40 H 7.155474 6.468773 7.561472 2.809104 5.629086 41 H 3.371487 5.128949 4.060082 3.180576 4.515076 42 H 3.388359 7.822348 4.617686 6.935595 6.025901 43 H 2.133850 7.911390 3.967270 6.558013 4.529555 44 H 2.788525 5.163078 2.713090 3.618788 2.592109 45 H 4.095022 4.590952 3.806559 2.511064 3.091578 46 H 4.293509 7.293232 6.157296 2.655530 3.062373 47 H 4.447099 8.529563 6.765448 3.931330 2.517695 48 H 3.119442 7.773447 5.643887 3.749562 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309657 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747399 4.295794 4.958643 2.481677 0.000000 41 H 8.267227 8.877221 10.190178 7.484677 5.566172 42 H 11.068921 12.228631 13.944418 11.701686 9.589299 43 H 9.644340 11.083475 13.086468 11.598468 9.273430 44 H 5.964864 7.004254 8.971410 8.267054 6.075243 45 H 4.824995 5.460598 7.270252 6.604291 4.538354 46 H 5.807139 6.867414 8.445316 6.357567 4.010956 47 H 5.388803 6.974136 8.871866 7.525308 5.128690 48 H 6.710653 8.108238 9.922740 8.075990 5.683242 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467859 5.947206 4.492619 0.000000 45 H 4.550988 7.164390 6.059835 1.779224 0.000000 46 H 3.530339 6.492397 6.135800 4.755698 4.369866 47 H 4.901910 6.921628 6.028562 4.926376 4.844847 48 H 3.519747 5.195812 4.634683 4.446657 4.748146 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367025 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923327792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000035 -0.000010 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1647 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2751. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2033 60. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000102 -0.000004238 -0.000002065 2 9 -0.000001147 -0.000001836 -0.000000537 3 9 0.000001964 0.000004327 0.000001533 4 8 0.000000726 0.000001316 0.000000409 5 7 -0.000002665 0.000000953 0.000001505 6 7 -0.000003146 0.000002129 0.000001904 7 7 -0.000003909 0.000003318 0.000002787 8 7 0.000000806 -0.000001388 -0.000000852 9 7 0.000001236 0.000001474 0.000000407 10 6 -0.000003787 0.000003042 0.000002754 11 6 -0.000003517 0.000001755 0.000001931 12 6 -0.000002039 -0.000000267 0.000000475 13 6 0.000000095 -0.000000003 0.000000018 14 6 0.000000803 -0.000001547 -0.000001100 15 6 0.000002886 -0.000001202 -0.000001521 16 6 0.000000677 -0.000002181 -0.000001232 17 6 0.000000061 -0.000003862 -0.000001944 18 6 0.000000404 -0.000002216 -0.000001272 19 6 0.000000925 0.000001011 -0.000000021 20 6 0.000000569 -0.000001444 -0.000000900 21 6 -0.000000165 -0.000002214 -0.000001009 22 6 0.000000055 -0.000001504 -0.000000713 23 6 0.000000928 0.000000077 -0.000000195 24 6 0.000001659 0.000000875 0.000000005 25 6 0.000001472 0.000000132 -0.000000395 26 6 0.000000226 0.000000655 0.000000273 27 6 0.000001006 0.000002275 0.000000775 28 6 0.000001216 0.000002807 0.000001004 29 6 0.000000543 0.000001845 0.000000781 30 6 -0.000000211 0.000000292 0.000000156 31 6 -0.000000387 -0.000000282 0.000000021 32 1 -0.000004049 0.000004190 0.000003317 33 1 -0.000003490 0.000001298 0.000001696 34 1 0.000000701 0.000000829 0.000000203 35 1 0.000000301 -0.000002449 -0.000001298 36 1 -0.000000260 -0.000004833 -0.000002321 37 1 -0.000000875 -0.000003435 -0.000001425 38 1 -0.000000587 -0.000002071 -0.000000873 39 1 0.000002300 0.000002130 0.000000312 40 1 0.000002036 0.000000748 -0.000000254 41 1 0.000001513 0.000003011 0.000001019 42 1 0.000000735 0.000002361 0.000000921 43 1 -0.000000713 -0.000000520 -0.000000036 44 1 -0.000002571 -0.000001296 0.000000224 45 1 -0.000002175 -0.000000874 0.000000195 46 1 0.000003409 -0.000000199 -0.000001153 47 1 0.000003462 -0.000002247 -0.000002184 48 1 0.000003078 -0.000000743 -0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004833 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000036 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -3.59D-11 DEPred=-3.05D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.25743786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 0.00000 0.00000 1.87360 A3 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 -0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 -0.00000 -0.00000 2.00816 A10 2.12363 -0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 -0.00000 0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92696 A13 2.14274 -0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 -0.00000 0.00000 -0.00000 -0.00000 1.94491 A16 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A17 1.85667 -0.00000 0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 0.00000 0.00000 -0.00000 -0.00000 1.91870 A20 1.90528 -0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A23 1.86515 0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A27 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A37 1.89790 0.00000 0.00000 0.00000 0.00000 1.89791 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 -0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A44 2.24531 -0.00000 0.00000 0.00000 0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A49 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A50 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A51 2.10560 -0.00000 0.00000 0.00000 0.00000 2.10560 A52 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A53 2.08040 0.00000 0.00000 -0.00000 -0.00000 2.08040 A54 2.08741 -0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A58 2.09316 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A77 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 -0.00000 0.00000 -0.00000 -0.00000 2.07848 A79 2.12502 0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A81 2.07964 -0.00000 0.00000 -0.00000 -0.00000 2.07964 A82 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 A83 2.14877 0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 A85 3.14332 0.00000 0.00000 0.00000 0.00000 3.14332 D1 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12153 0.00000 0.00000 0.00000 0.00000 3.12153 D3 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.18404 0.00000 0.00000 0.00001 0.00001 1.18405 D6 -0.93945 0.00000 0.00000 0.00001 0.00001 -0.93944 D7 -3.03587 -0.00000 0.00000 0.00001 0.00001 -3.03586 D8 0.00764 -0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 -0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01023 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.733454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963146 7.935232 6.652533 2 9 0 -2.032133 10.792558 2.892813 3 9 0 2.331544 9.568306 -0.072456 4 8 0 1.107689 8.410912 4.417666 5 7 0 1.139579 11.153886 5.063905 6 7 0 2.169560 10.877965 5.888393 7 7 0 2.735980 12.511863 4.433109 8 7 0 -0.479087 7.355685 6.488462 9 7 0 3.707041 4.240095 12.055708 10 6 0 3.099806 11.716766 5.474194 11 6 0 1.497553 12.123471 4.200584 12 6 0 -0.086635 10.387406 5.130816 13 6 0 -0.046797 9.169973 4.171862 14 6 0 -1.327754 8.298846 4.358229 15 6 0 -1.293934 7.069428 3.440530 16 6 0 -1.458088 7.853063 5.791291 17 6 0 -2.195113 7.250855 8.028201 18 6 0 -0.874510 7.014121 7.766949 19 6 0 2.935983 4.712591 11.333135 20 6 0 0.108780 6.431313 8.698235 21 6 0 -0.140766 6.387432 10.075641 22 6 0 0.780823 5.822352 10.942779 23 6 0 1.975716 5.298412 10.436265 24 6 0 2.241140 5.346080 9.063878 25 6 0 1.310393 5.910223 8.204072 26 6 0 0.049445 9.668486 2.734890 27 6 0 1.164460 9.370399 1.952915 28 6 0 1.249248 9.868017 0.661424 29 6 0 0.262431 10.663460 0.101305 30 6 0 -0.854621 10.967633 0.872840 31 6 0 -0.938856 10.468353 2.161497 32 1 0 4.072572 11.761421 5.942277 33 1 0 0.829903 12.506525 3.440748 34 1 0 1.008737 8.009137 5.298382 35 1 0 -2.196729 8.914560 4.111022 36 1 0 -2.751907 7.043227 8.929659 37 1 0 -1.053401 6.814274 10.477936 38 1 0 0.587626 5.791355 12.009053 39 1 0 3.170239 4.940123 8.680010 40 1 0 1.505418 5.945570 7.138528 41 1 0 1.961441 8.760592 2.358359 42 1 0 0.373064 11.032113 -0.911289 43 1 0 -1.659554 11.585362 0.492305 44 1 0 -0.930289 11.037362 4.891334 45 1 0 -0.179739 10.045080 6.163218 46 1 0 -0.401009 6.477165 3.649904 47 1 0 -2.177287 6.448382 3.604687 48 1 0 -1.274174 7.375577 2.392165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813168 0.000000 3 F 8.713561 5.416022 0.000000 4 O 4.668255 4.225624 4.795683 0.000000 5 N 5.451223 3.860565 5.506092 2.818253 0.000000 6 N 5.965589 5.160913 6.105176 3.062182 1.347877 7 N 7.638811 5.297492 5.397056 4.412410 2.188721 8 N 2.556041 5.210829 7.472682 2.814171 4.367583 9 N 9.345573 12.642450 13.318190 9.082513 10.162563 10 C 7.242090 5.818461 5.997619 4.001681 2.080302 11 C 6.591754 3.992528 5.048097 3.739279 1.346685 12 C 4.074689 2.992953 5.795909 2.416924 1.447609 13 C 4.022860 2.865364 4.881538 1.403364 2.477729 14 C 2.840872 2.976943 5.884977 2.438744 3.838875 15 C 3.721941 3.834922 5.632899 2.919275 5.023956 16 C 1.735999 4.167892 7.189359 2.963318 4.262909 17 C 1.717763 6.240387 9.564614 5.028936 5.927974 18 C 2.540230 6.274860 8.846406 4.134953 5.338600 19 C 8.191043 11.527671 12.410916 8.052575 9.166275 20 C 3.985398 7.570131 9.576347 4.820779 6.047611 21 C 4.698850 8.635707 10.918524 6.137247 7.033909 22 C 6.073531 9.870036 11.737645 7.027417 7.944503 23 C 6.757352 10.156385 11.348649 6.831154 7.990492 24 C 6.293082 9.273997 10.065185 5.680246 7.137495 25 C 4.977055 7.951047 9.106330 4.542182 6.114396 26 C 5.237156 2.370959 3.619282 2.352256 2.969700 27 C 6.417417 3.622727 2.345928 2.645531 3.586043 28 C 7.574517 4.074474 1.341556 4.031445 4.587737 29 C 7.795265 3.615827 2.347506 4.941599 5.063329 30 C 6.859022 2.344670 3.606016 4.790957 4.645057 31 C 5.539301 1.354691 4.061545 3.675828 3.635082 32 H 8.040244 6.892413 6.634602 4.726614 3.121391 33 H 6.752740 3.380706 4.819820 4.219666 2.135455 34 H 4.197028 4.772954 5.746888 0.973076 3.156192 35 H 2.829444 2.244549 6.199526 3.356616 4.129591 36 H 2.454710 7.142763 10.642160 6.093040 6.854578 37 H 4.420111 8.620832 11.417237 6.629211 7.276890 38 H 6.774696 10.722920 12.777694 8.047466 8.791842 39 H 7.120376 9.736905 9.936254 5.870951 7.470653 40 H 4.915588 7.350758 8.112027 3.693128 5.618225 41 H 6.585796 4.512556 2.588095 2.256527 3.704497 42 H 8.827931 4.507057 2.584959 5.983989 6.025390 43 H 7.278132 2.555346 4.507364 5.757015 5.377810 44 H 4.105793 2.295229 6.118570 3.357969 2.080316 45 H 3.526789 3.832184 6.739249 2.715682 2.044148 46 H 4.207884 4.675079 5.556794 2.570021 5.122942 47 H 3.481043 4.404509 6.601883 3.911973 5.939082 48 H 4.616987 3.535662 4.887087 3.293606 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260156 0.000000 8 N 4.447681 6.414616 0.000000 9 N 9.190264 11.290223 7.630518 0.000000 10 C 1.319282 1.359562 5.732036 9.979262 0.000000 11 C 2.202629 1.318567 5.645642 11.346031 2.086793 12 C 2.430018 3.601009 3.344929 10.006775 3.469656 13 C 3.282675 4.356642 2.974079 10.027463 4.252450 14 C 4.607001 5.853977 2.479452 10.053547 5.703581 15 C 5.700244 6.844378 3.167934 10.355490 6.711072 16 C 4.724329 6.413990 1.300721 8.886789 5.983572 17 C 6.065070 8.057206 2.307928 7.753768 7.382647 18 C 5.265417 7.373960 1.381142 6.861435 6.570143 19 C 8.261021 10.415326 6.489954 1.157538 9.133044 20 C 5.649313 7.878234 2.466404 5.387165 6.875805 21 C 6.560148 8.810363 3.730929 4.830874 7.750899 22 C 7.282488 9.536666 4.876415 3.507834 8.368227 23 C 7.200842 9.415401 5.083658 2.596174 8.190299 24 C 6.378917 8.546189 4.250989 3.510430 7.362661 25 C 5.547883 7.735252 2.869655 4.834082 6.661094 26 C 3.987770 4.264529 4.440462 11.389604 4.583005 27 C 4.332548 4.299980 5.227955 11.612544 4.653000 28 C 5.402608 4.840031 6.576726 12.943878 5.477700 29 C 6.097011 5.319733 7.230975 14.001168 6.166691 30 C 5.857430 5.287019 6.687481 13.824799 6.113195 31 C 4.870296 4.779181 5.350020 12.580579 5.370595 32 H 2.098774 2.151100 6.358178 9.699382 1.080449 33 H 3.230766 2.148938 6.126432 12.281259 3.148186 34 H 3.150524 4.899654 2.014177 8.194387 4.260281 35 H 5.106709 6.113587 3.321536 10.946376 6.145232 36 H 6.940847 8.957781 3.350043 7.703749 8.247712 37 H 6.925674 9.130272 4.066800 5.637160 8.143770 38 H 8.114099 10.352564 5.836260 3.484154 9.172019 39 H 6.637202 8.692296 4.894426 3.489059 7.497007 40 H 5.131514 7.207619 2.519775 5.651058 6.214401 41 H 4.121617 4.356206 4.998770 10.840692 4.443340 42 H 7.034688 6.027903 8.306540 15.012992 6.976981 43 H 6.654344 5.975705 7.432198 14.712769 6.891153 44 H 3.260153 3.978147 4.038459 10.910359 4.128315 45 H 2.507675 4.192817 2.725480 9.139276 3.744957 46 H 5.566480 6.846291 2.972424 9.619673 6.560272 47 H 6.612988 7.848075 3.467455 10.531933 7.687564 48 H 6.029065 6.828485 4.172793 11.314938 6.890321 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333015 1.550266 0.000000 14 C 4.757621 2.549381 1.560270 0.000000 15 C 5.823524 3.914539 2.549997 1.534530 0.000000 16 C 5.431623 2.956349 2.519631 1.506444 2.483365 17 C 7.213100 4.762191 4.813483 3.913986 4.678863 18 C 6.667165 4.353043 4.272874 3.670874 4.347053 19 C 10.385736 8.933560 8.947014 8.926925 9.259594 20 C 7.386353 5.330603 5.292684 4.938315 5.478892 21 C 8.372725 6.360347 6.527325 6.144205 6.769019 22 C 9.256078 7.441176 7.598475 7.344073 7.883118 23 C 9.257094 7.635374 7.636903 7.540427 7.922589 24 C 8.374818 6.804592 6.617297 6.602951 6.862121 25 C 7.393740 5.607295 5.359725 5.239833 5.551361 26 C 3.205031 2.505160 1.524030 2.531367 3.009601 27 C 3.569646 3.563509 2.535950 3.625588 3.681191 28 C 4.204091 4.693593 3.806596 4.771750 4.692900 29 C 4.523411 5.049162 4.346903 5.122644 5.146821 30 C 4.235866 4.365413 3.842878 4.415225 4.688500 31 C 3.582370 3.090257 2.554042 3.111853 3.648931 32 H 3.129744 4.454817 5.178723 6.607734 7.554662 33 H 1.081590 2.861300 3.526431 4.816826 5.837183 34 H 4.286239 2.623754 1.931512 2.535154 3.104345 35 H 4.894164 2.767986 2.165905 1.093312 2.160812 36 H 8.138239 5.720001 5.871737 4.950027 5.679516 37 H 8.608140 6.503353 6.806551 6.303177 7.046136 38 H 10.094347 8.299907 8.557985 8.275947 8.865288 39 H 8.629231 7.271650 6.968812 7.084543 7.205202 40 H 6.840908 5.127908 4.648359 4.614632 4.772276 41 H 3.862375 3.811517 2.736678 3.877047 3.824736 42 H 5.346661 6.093768 5.429759 6.175059 6.117196 43 H 4.899818 5.042317 4.687668 5.084943 5.405494 44 H 2.747942 1.091580 2.187543 2.818093 4.240468 45 H 3.314354 1.091654 2.179216 2.761386 4.184371 46 H 5.982354 4.193080 2.765704 2.163124 1.091755 47 H 6.787207 4.713365 3.502533 2.171118 1.092227 48 H 5.787516 4.240468 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610108 5.703909 0.000000 20 C 3.595382 2.535452 1.474387 4.229632 0.000000 21 C 4.715832 3.026195 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196790 4.265289 1.438636 2.790997 24 C 5.538869 4.937725 3.764526 2.456348 2.420410 25 C 4.154592 3.757233 2.486658 3.723963 1.399860 26 C 3.861347 6.237156 5.763763 10.335512 6.785594 27 C 4.890112 7.258670 6.596395 10.621771 7.433171 28 C 6.140459 8.542983 7.946292 11.971170 8.814870 29 C 6.575291 8.973353 8.565769 12.989024 9.583417 30 C 5.852852 8.173772 7.947288 12.763699 9.096326 31 C 4.503859 6.807987 6.584599 11.500527 7.753978 32 H 6.773939 7.998760 7.095062 8.946463 7.191454 33 H 5.693387 7.603783 7.196355 11.290295 8.066560 34 H 2.520425 4.276863 3.260444 7.141410 3.854666 35 H 2.120299 4.255843 4.327323 9.806130 5.703017 36 H 3.489866 1.079702 2.208476 6.600050 2.934540 37 H 4.817416 2.737757 2.724223 4.589512 2.159782 38 H 6.862664 5.071584 4.650640 2.671212 3.405930 39 H 6.184766 5.878039 4.636285 2.673148 3.405366 40 H 3.773055 4.023582 2.683424 4.600161 2.149239 41 H 4.929687 7.190505 6.351821 9.893567 7.003708 42 H 7.640946 10.040315 9.644299 14.015379 10.657399 43 H 6.484588 8.710023 8.627455 13.633691 9.850305 44 H 3.350858 5.077140 4.945578 9.820774 6.065298 45 H 2.564652 3.917600 3.498767 8.054267 4.423671 46 H 2.756093 4.794464 4.178826 8.560449 5.074213 47 H 2.696593 4.495749 4.397922 9.428012 5.583066 48 H 3.437422 5.712143 5.401729 10.235129 6.524623 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042893 9.093794 9.061967 7.971374 6.754738 27 C 8.751023 9.672304 9.444917 8.241370 7.146404 28 C 10.132823 11.058621 10.814646 9.593383 8.518182 29 C 10.859759 11.884553 11.769897 10.607428 9.452319 30 C 10.304338 11.425947 11.472139 10.405705 9.165787 31 C 8.940053 10.082338 10.183065 9.164765 7.896100 32 H 7.982273 8.432863 8.146363 7.365809 6.854333 33 H 9.077847 10.047937 10.109750 9.213205 8.150542 34 H 5.174311 6.057490 5.889051 4.773850 3.597148 35 H 6.796325 8.068485 8.396101 7.547152 6.170819 36 H 2.925987 4.245394 5.259721 5.275305 4.279306 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873660 3.407017 2.153993 1.084150 2.150962 40 H 3.395850 3.874602 3.393385 2.146543 1.083821 41 H 8.343118 9.149830 8.788599 7.530014 6.536118 42 H 11.939419 12.954798 12.814476 11.632911 10.497722 43 H 11.007522 12.181138 12.313540 11.296721 10.024926 44 H 7.008726 8.169713 8.492743 7.736845 6.502496 45 H 5.356022 6.449676 6.740607 6.029518 4.845888 46 H 6.431631 7.416976 7.286493 6.129553 4.898038 47 H 6.784128 7.936619 8.077148 7.109172 5.797230 48 H 7.829230 8.930202 8.920983 7.809484 6.527290 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554571 5.485354 6.280410 7.059720 7.113826 33 H 3.026849 3.487243 3.855155 3.856267 3.435108 34 H 3.200808 3.615168 5.001466 5.883198 5.640055 35 H 2.739971 4.020299 4.968256 5.018361 4.062288 36 H 7.287985 8.332384 9.610015 10.006606 9.160403 37 H 8.325717 9.172168 10.535248 11.145497 10.466507 38 H 10.066374 10.689631 12.075828 12.870028 12.364836 39 H 8.212261 8.300862 9.605836 10.714762 10.652806 40 H 5.947435 6.223849 7.576549 8.563061 8.369572 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735681 3.975053 4.899989 4.950430 4.019811 45 H 3.456556 4.470874 5.687099 6.109394 5.412455 46 H 3.350327 3.701523 4.811678 5.527909 5.299259 47 H 4.010481 4.736435 5.665496 5.999400 5.443902 48 H 2.669618 3.181068 3.946566 4.291779 3.922657 31 32 33 34 35 31 C 0.000000 32 H 6.409425 0.000000 33 H 2.986493 4.162658 0.000000 34 H 4.436317 4.886852 4.869218 0.000000 35 H 2.792340 7.124763 4.744679 3.536188 0.000000 36 H 7.799145 8.818125 8.532592 5.316164 5.198978 37 H 9.084524 8.445239 9.245029 5.701569 6.801175 38 H 11.008125 9.197408 10.888896 7.080184 8.937893 39 H 9.483512 7.405370 9.496182 5.052360 8.091733 40 H 7.155479 6.468804 7.561483 2.809116 5.629083 41 H 3.371488 5.128968 4.060044 3.180577 4.515076 42 H 3.388359 7.822379 4.617665 6.935595 6.025901 43 H 2.133850 7.911413 3.967273 6.558013 4.529553 44 H 2.788522 5.163077 2.713101 3.618793 2.592112 45 H 4.095020 4.590947 3.806564 2.511072 3.091574 46 H 4.293509 7.293235 6.157279 2.655523 3.062374 47 H 4.447098 8.529564 6.765440 3.931324 2.517695 48 H 3.119440 7.773456 5.643872 3.749557 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289450 4.958237 4.298490 0.000000 40 H 4.747401 4.295794 4.958643 2.481677 0.000000 41 H 8.267224 8.877216 10.190174 7.484681 5.566177 42 H 11.068917 12.228631 13.944419 11.701690 9.589301 43 H 9.644334 11.083480 13.086475 11.598474 9.273434 44 H 5.964853 7.004267 8.971432 8.267087 6.075269 45 H 4.824973 5.460603 7.270270 6.604331 4.538388 46 H 5.807148 6.867407 8.445301 6.357537 4.010930 47 H 5.388818 6.974134 8.871855 7.525277 5.128661 48 H 6.710661 8.108236 9.922731 8.075967 5.683222 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467858 5.947201 4.492615 0.000000 45 H 4.550991 7.164389 6.059832 1.779224 0.000000 46 H 3.530341 6.492397 6.135800 4.755700 4.369866 47 H 4.901911 6.921627 6.028560 4.926379 4.844844 48 H 3.519747 5.195812 4.634681 4.446658 4.748143 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367027 0.0722903 0.0649816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923167205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000026 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 854. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1631 132. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 -0.000000036 -0.000004294 -0.000002156 2 9 -0.000001215 -0.000001788 -0.000000574 3 9 0.000001940 0.000004323 0.000001544 4 8 0.000000733 0.000001367 0.000000308 5 7 -0.000002714 0.000001110 0.000001274 6 7 -0.000003032 0.000001883 0.000002115 7 7 -0.000004381 0.000003324 0.000003010 8 7 0.000000812 -0.000001188 -0.000000878 9 7 0.000001264 0.000001536 0.000000448 10 6 -0.000003608 0.000003117 0.000002424 11 6 -0.000003253 0.000001905 0.000001884 12 6 -0.000002026 -0.000000321 0.000000461 13 6 -0.000000047 -0.000000209 0.000000042 14 6 0.000000792 -0.000001464 -0.000001000 15 6 0.000002775 -0.000001159 -0.000001446 16 6 0.000000608 -0.000002181 -0.000001360 17 6 -0.000000037 -0.000003903 -0.000001955 18 6 0.000000458 -0.000002264 -0.000001206 19 6 0.000001063 0.000000835 0.000000087 20 6 0.000000531 -0.000001433 -0.000000882 21 6 -0.000000228 -0.000002190 -0.000000997 22 6 -0.000000121 -0.000001427 -0.000000633 23 6 0.000000941 0.000000100 -0.000000214 24 6 0.000001691 0.000000900 -0.000000204 25 6 0.000001526 0.000000103 -0.000000448 26 6 0.000000238 0.000000715 0.000000286 27 6 0.000001005 0.000002229 0.000000816 28 6 0.000001280 0.000002807 0.000000935 29 6 0.000000503 0.000001870 0.000000769 30 6 -0.000000225 0.000000303 0.000000225 31 6 -0.000000308 -0.000000250 -0.000000126 32 1 -0.000004050 0.000004137 0.000003323 33 1 -0.000003445 0.000001269 0.000001819 34 1 0.000000700 0.000000806 0.000000220 35 1 0.000000361 -0.000002508 -0.000001270 36 1 -0.000000265 -0.000004865 -0.000002283 37 1 -0.000000874 -0.000003444 -0.000001421 38 1 -0.000000585 -0.000002085 -0.000000810 39 1 0.000002345 0.000002132 0.000000320 40 1 0.000002041 0.000000756 -0.000000257 41 1 0.000001519 0.000002975 0.000001039 42 1 0.000000745 0.000002358 0.000000934 43 1 -0.000000689 -0.000000517 -0.000000017 44 1 -0.000002598 -0.000001281 0.000000234 45 1 -0.000002201 -0.000000877 0.000000321 46 1 0.000003456 -0.000000225 -0.000001154 47 1 0.000003529 -0.000002220 -0.000002205 48 1 0.000003081 -0.000000767 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004865 RMS 0.000001838 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 0.000000066 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 8.91D-11 DEPred=-8.73D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-7.97112135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.87360 0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.130685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963169 7.935165 6.652506 2 9 0 -2.032119 10.792583 2.892836 3 9 0 2.331531 9.568307 -0.072463 4 8 0 1.107682 8.410880 4.417647 5 7 0 1.139603 11.153857 5.063905 6 7 0 2.169608 10.877907 5.888353 7 7 0 2.735982 12.511859 4.433111 8 7 0 -0.479091 7.355689 6.488461 9 7 0 3.707054 4.240177 12.055739 10 6 0 3.099842 11.716721 5.474154 11 6 0 1.497549 12.123474 4.200609 12 6 0 -0.086614 10.387380 5.130829 13 6 0 -0.046796 9.169957 4.171861 14 6 0 -1.327762 8.298845 4.358225 15 6 0 -1.293961 7.069435 3.440514 16 6 0 -1.458096 7.853048 5.791282 17 6 0 -2.195134 7.250794 8.028176 18 6 0 -0.874520 7.014101 7.766939 19 6 0 2.935991 4.712653 11.333158 20 6 0 0.108774 6.431314 8.698233 21 6 0 -0.140782 6.387430 10.075638 22 6 0 0.780812 5.822370 10.942784 23 6 0 1.975719 5.298453 10.436280 24 6 0 2.241153 5.346124 9.063894 25 6 0 1.310402 5.910247 8.204081 26 6 0 0.049445 9.668487 2.734894 27 6 0 1.164453 9.370395 1.952911 28 6 0 1.249242 9.868025 0.661424 29 6 0 0.262432 10.663486 0.101318 30 6 0 -0.854613 10.967664 0.872861 31 6 0 -0.938848 10.468372 2.161513 32 1 0 4.072622 11.761359 5.942208 33 1 0 0.829876 12.506556 3.440809 34 1 0 1.008737 8.009110 5.298367 35 1 0 -2.196731 8.914570 4.111028 36 1 0 -2.751932 7.043140 8.929626 37 1 0 -1.053428 6.814255 10.477924 38 1 0 0.587608 5.791371 12.009057 39 1 0 3.170264 4.940186 8.680035 40 1 0 1.505435 5.945597 7.138538 41 1 0 1.961429 8.760573 2.358345 42 1 0 0.373066 11.032147 -0.911273 43 1 0 -1.659539 11.585407 0.492335 44 1 0 -0.930268 11.037343 4.891366 45 1 0 -0.179705 10.045044 6.163228 46 1 0 -0.401041 6.477160 3.649876 47 1 0 -2.177319 6.448396 3.604669 48 1 0 -1.274204 7.375594 2.392152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813191 0.000000 3 F 8.713565 5.416022 0.000000 4 O 4.668268 4.225626 4.795679 0.000000 5 N 5.451272 3.860554 5.506083 2.818261 0.000000 6 N 5.965656 5.160902 6.105129 3.062170 1.347877 7 N 7.638859 5.297466 5.397062 4.412441 2.188721 8 N 2.556041 5.210821 7.472683 2.814168 4.367563 9 N 9.345573 12.642426 13.318196 9.082508 10.162506 10 C 7.242153 5.818441 5.997578 4.001687 2.080302 11 C 6.591793 3.992505 5.048124 3.739313 1.346685 12 C 4.074731 2.992957 5.795908 2.416925 1.447609 13 C 4.022878 2.865367 4.881537 1.403364 2.477730 14 C 2.840871 2.976947 5.884977 2.438744 3.838876 15 C 3.721913 3.834926 5.632900 2.919273 5.023957 16 C 1.735999 4.167896 7.189360 2.963321 4.262917 17 C 1.717763 6.240398 9.564618 5.028947 5.928007 18 C 2.540231 6.274857 8.846409 4.134957 5.338601 19 C 8.191042 11.527650 12.410920 8.052570 9.166224 20 C 3.985398 7.570121 9.576351 4.820780 6.047592 21 C 4.698849 8.635692 10.918529 6.137253 7.033895 22 C 6.073531 9.870018 11.737650 7.027420 7.944476 23 C 6.757352 10.156366 11.348653 6.831151 7.990448 24 C 6.293083 9.273981 10.065189 5.680237 7.137443 25 C 4.977056 7.951036 9.106332 4.542173 6.114354 26 C 5.237169 2.370959 3.619282 2.352255 2.969691 27 C 6.417425 3.622727 2.345928 2.645528 3.586035 28 C 7.574524 4.074474 1.341556 4.031442 4.587725 29 C 7.795274 3.615827 2.347506 4.941597 5.063316 30 C 6.859035 2.344670 3.606016 4.790956 4.645042 31 C 5.539317 1.354691 4.061545 3.675827 3.635070 32 H 8.040314 6.892392 6.634542 4.726613 3.121391 33 H 6.752763 3.380680 4.819892 4.219710 2.135455 34 H 4.197046 4.772956 5.746886 0.973076 3.156190 35 H 2.829448 2.244553 6.199526 3.356615 4.129589 36 H 2.454710 7.142778 10.642165 6.093053 6.854621 37 H 4.420110 8.620817 11.417242 6.629221 7.276890 38 H 6.774696 10.722899 12.777701 8.047472 8.791820 39 H 7.120377 9.736889 9.936257 5.870937 7.470589 40 H 4.915590 7.350751 8.112028 3.693111 5.618177 41 H 6.585801 4.512557 2.588095 2.256523 3.704493 42 H 8.827940 4.507056 2.584959 5.983987 6.025376 43 H 7.278147 2.555345 4.507364 5.757014 5.377795 44 H 4.105827 2.295235 6.118578 3.357970 2.080315 45 H 3.526848 3.832194 6.739245 2.715679 2.044150 46 H 4.207857 4.675082 5.556793 2.570017 5.122944 47 H 3.480998 4.404515 6.601885 3.911970 5.939083 48 H 4.616962 3.535666 4.887089 3.293605 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447668 6.414612 0.000000 9 N 9.190205 11.290180 7.630519 0.000000 10 C 1.319282 1.359562 5.732031 9.979213 0.000000 11 C 2.202630 1.318566 5.645630 11.345984 2.086793 12 C 2.430019 3.601009 3.344900 10.006718 3.469656 13 C 3.282664 4.356652 2.974068 10.027446 4.252447 14 C 4.606999 5.853983 2.479454 10.053551 5.703582 15 C 5.700235 6.844390 3.167955 10.355528 6.711070 16 C 4.724344 6.414004 1.300721 8.886790 5.983589 17 C 6.065126 8.057245 2.307928 7.753767 7.382703 18 C 5.265434 7.373973 1.381142 6.861435 6.570164 19 C 8.260969 10.415290 6.489955 1.157538 9.133003 20 C 5.649306 7.878231 2.466404 5.387165 6.875806 21 C 6.560156 8.810364 3.730928 4.830873 7.750913 22 C 7.282478 9.536655 4.876414 3.507834 8.368225 23 C 7.200801 9.415374 5.083659 2.596174 8.190270 24 C 6.378856 8.546155 4.250992 3.510431 7.362615 25 C 5.547835 7.735230 2.869659 4.834082 6.661062 26 C 3.987742 4.264527 4.440456 11.389593 4.582982 27 C 4.332509 4.299988 5.227953 11.612541 4.652970 28 C 5.402565 4.840029 6.576725 12.943876 5.477660 29 C 6.096972 5.319715 7.230973 14.001161 6.166649 30 C 5.857399 5.286993 6.687477 13.824785 6.113157 31 C 4.870272 4.779161 5.350014 12.580562 5.370566 32 H 2.098774 2.151100 6.358177 9.699335 1.080449 33 H 3.230766 2.148938 6.126418 12.281214 3.148186 34 H 3.150508 4.899673 2.014178 8.194380 4.260282 35 H 5.106710 6.113582 3.321534 10.946373 6.145229 36 H 6.940917 8.957831 3.350043 7.703746 8.247782 37 H 6.925705 9.130284 4.066797 5.637160 8.143804 38 H 8.114098 10.352557 5.836259 3.484154 9.172026 39 H 6.637118 8.692249 4.894430 3.489060 7.496937 40 H 5.131449 7.207592 2.519782 5.651058 6.214353 41 H 4.121577 4.356229 4.998769 10.840694 4.443317 42 H 7.034647 6.027882 8.306538 15.012986 6.976935 43 H 6.654316 5.975670 7.432193 14.712751 6.891115 44 H 3.260158 3.978138 4.038422 10.910292 4.128314 45 H 2.507686 4.192817 2.725443 9.139205 3.744964 46 H 5.566469 6.846310 2.972451 9.619723 6.560272 47 H 6.612984 7.848085 3.467480 10.531983 7.687565 48 H 6.029051 6.828494 4.172811 11.314977 6.890312 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549382 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431631 2.956350 2.519632 1.506445 2.483365 17 C 7.213126 4.762211 4.813493 3.913986 4.678851 18 C 6.667166 4.353032 4.272871 3.670875 4.347062 19 C 10.385694 8.933508 8.946997 8.926929 9.259631 20 C 7.386339 5.330573 5.292676 4.938318 5.478912 21 C 8.372711 6.360321 6.527318 6.144204 6.769035 22 C 9.256054 7.441140 7.598465 7.344074 7.883141 23 C 9.257059 7.635326 7.636888 7.540431 7.922621 24 C 8.374781 6.804540 6.617281 6.602957 6.862160 25 C 7.393713 5.607250 5.359711 5.239840 5.551396 26 C 3.205041 2.505160 1.524030 2.531368 3.009603 27 C 3.569671 3.563508 2.535949 3.625588 3.681193 28 C 4.204110 4.693593 3.806596 4.771751 4.692902 29 C 4.523413 5.049163 4.346903 5.122646 5.146823 30 C 4.235855 4.365415 3.842879 4.415227 4.688503 31 C 3.582361 3.090259 2.554043 3.111856 3.648935 32 H 3.129744 4.454817 5.178716 6.607735 7.554657 33 H 1.081590 2.861298 3.526455 4.816833 5.837206 34 H 4.286257 2.623744 1.931511 2.535161 3.104356 35 H 4.894159 2.767988 2.165905 1.093312 2.160812 36 H 8.138272 5.720028 5.871750 4.950027 5.679500 37 H 8.608134 6.503336 6.806547 6.303173 7.046142 38 H 10.094324 8.299873 8.557976 8.275947 8.865308 39 H 8.629186 7.271591 6.968793 7.084551 7.205247 40 H 6.840881 5.127860 4.648343 4.614642 4.772317 41 H 3.862412 3.811515 2.736677 3.877046 3.824735 42 H 5.346663 6.093770 5.429759 6.175060 6.117198 43 H 4.899797 5.042319 4.687669 5.084945 5.405498 44 H 2.747930 1.091580 2.187542 2.818087 4.240465 45 H 3.314351 1.091654 2.179216 2.761391 4.184374 46 H 5.982375 4.193078 2.765703 2.163124 1.091755 47 H 6.787217 4.713365 3.502532 2.171119 1.092226 48 H 5.787530 4.240470 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703909 0.000000 20 C 3.595383 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026195 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438636 2.790997 24 C 5.538872 4.937724 3.764527 2.456348 2.420410 25 C 4.154595 3.757232 2.486659 3.723963 1.399860 26 C 3.861348 6.237164 5.763762 10.335502 6.785590 27 C 4.890113 7.258676 6.596397 10.621768 7.433171 28 C 6.140460 8.542989 7.946294 11.971169 8.814871 29 C 6.575292 8.973359 8.565770 12.989017 9.583415 30 C 5.852854 8.173779 7.947287 12.763686 9.096321 31 C 4.503861 6.807996 6.584598 11.500512 7.753971 32 H 6.773959 7.998827 7.095091 8.946425 7.191464 33 H 5.693389 7.603792 7.196348 11.290253 8.066540 34 H 2.520434 4.276879 3.260452 7.141403 3.854668 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600047 2.934538 37 H 4.817412 2.737759 2.724223 4.589512 2.159782 38 H 6.862663 5.071585 4.650640 2.671213 3.405930 39 H 6.184770 5.878037 4.636286 2.673148 3.405366 40 H 3.773060 4.023580 2.683425 4.600161 2.149240 41 H 4.929687 7.190510 6.351823 9.893569 7.003711 42 H 7.640947 10.040321 9.644300 14.015373 10.657398 43 H 6.484591 8.710030 8.627453 13.633675 9.850298 44 H 3.350849 5.077147 4.945554 9.820711 6.065258 45 H 2.564659 3.917629 3.498753 8.054200 4.423632 46 H 2.756094 4.794454 4.178839 8.560496 5.074241 47 H 2.696591 4.495728 4.397931 9.428059 5.583091 48 H 3.437422 5.712133 5.401737 10.235165 6.524643 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042889 9.093788 9.061958 7.971365 6.754731 27 C 8.751024 9.672305 9.444915 8.241367 7.146401 28 C 10.132825 11.058621 10.814645 9.593382 8.518181 29 C 10.859756 11.884549 11.769892 10.607424 9.452316 30 C 10.304330 11.425936 11.472128 10.405696 9.165782 31 C 8.940044 10.082326 10.183052 9.164754 7.896092 32 H 7.982302 8.432874 8.146339 7.365762 6.854301 33 H 9.077822 10.047904 10.109714 9.213174 8.150519 34 H 5.174318 6.057493 5.889046 4.773839 3.597138 35 H 6.796318 8.068479 8.396098 7.547152 6.170821 36 H 2.925988 4.245393 5.259718 5.275301 4.279302 37 H 1.084867 2.136438 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343124 9.149835 8.788601 7.530013 6.536117 42 H 11.939416 12.954794 12.814472 11.632909 10.497721 43 H 11.007510 12.181124 12.313526 11.296711 10.024919 44 H 7.008685 8.169663 8.492685 7.736788 6.502446 45 H 5.355989 6.449630 6.740546 6.029450 4.845828 46 H 6.431656 7.417009 7.286536 6.129602 4.898082 47 H 6.784146 7.936647 8.077190 7.109222 5.797275 48 H 7.829245 8.930224 8.921015 7.809522 6.527324 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554542 5.485312 6.280356 7.059665 7.113781 33 H 3.026883 3.487304 3.855216 3.856306 3.435120 34 H 3.200807 3.615166 5.001464 5.883196 5.640055 35 H 2.739972 4.020299 4.968256 5.018363 4.062291 36 H 7.287995 8.332391 9.610022 10.006614 9.160414 37 H 8.325713 9.172170 10.535249 11.145493 10.466498 38 H 10.066367 10.689632 12.075828 12.870023 12.364824 39 H 8.212250 8.300857 9.605833 10.714757 10.652798 40 H 5.947428 6.223844 7.576548 8.563060 8.369570 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874853 3.382159 2.167212 1.083657 44 H 2.735686 3.975059 4.899997 4.950440 4.019821 45 H 3.456556 4.470871 5.687097 6.109395 5.412459 46 H 3.350328 3.701522 4.811677 5.527909 5.299261 47 H 4.010484 4.736436 5.665499 5.999403 5.443907 48 H 2.669621 3.181071 3.946569 4.291783 3.922661 31 32 33 34 35 31 C 0.000000 32 H 6.409392 0.000000 33 H 2.986499 4.162658 0.000000 34 H 4.436318 4.886850 4.869244 0.000000 35 H 2.792343 7.124761 4.744671 3.536193 0.000000 36 H 7.799157 8.818209 8.532607 5.316181 5.198979 37 H 9.084514 8.445292 9.245005 5.701580 6.801164 38 H 11.008112 9.197431 10.888860 7.080189 8.937884 39 H 9.483500 7.405292 9.496150 5.052343 8.091736 40 H 7.155473 6.468751 7.561466 2.809096 5.629090 41 H 3.371487 5.128931 4.060114 3.180573 4.515075 42 H 3.388359 7.822319 4.617702 6.935594 6.025902 43 H 2.133850 7.911368 3.967266 6.558013 4.529556 44 H 2.788530 5.163079 2.713081 3.618783 2.592108 45 H 4.095025 4.590956 3.806555 2.511057 3.091584 46 H 4.293511 7.293230 6.157311 2.655535 3.062373 47 H 4.447103 8.529563 6.765455 3.931335 2.517696 48 H 3.119445 7.773441 5.643900 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309661 0.000000 38 H 4.711937 2.466507 0.000000 39 H 6.289446 4.958237 4.298490 0.000000 40 H 4.747396 4.295794 4.958644 2.481677 0.000000 41 H 8.267229 8.877223 10.190181 7.484678 5.566172 42 H 11.068924 12.228627 13.944414 11.701688 9.589302 43 H 9.644345 11.083467 13.086458 11.598465 9.273431 44 H 5.964869 7.004233 8.971382 8.267025 6.075221 45 H 4.825012 5.460585 7.270229 6.604255 4.538325 46 H 5.807132 6.867422 8.445332 6.357594 4.010981 47 H 5.388791 6.974140 8.871879 7.525336 5.128714 48 H 6.710647 8.108241 9.922750 8.076013 5.683262 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957124 2.531343 0.000000 44 H 4.467861 5.947212 4.492625 0.000000 45 H 4.550984 7.164391 6.059839 1.779223 0.000000 46 H 3.530338 6.492398 6.135802 4.755696 4.369865 47 H 4.901910 6.921631 6.028565 4.926374 4.844849 48 H 3.519748 5.195815 4.634685 4.446658 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924084556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000055 -0.000017 0.000013 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3478 3338. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2095 288. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000044 -0.000004276 -0.000002071 2 9 -0.000001089 -0.000001863 -0.000000428 3 9 0.000001960 0.000004337 0.000001516 4 8 0.000000770 0.000001190 0.000000523 5 7 -0.000003105 0.000001178 0.000001477 6 7 -0.000002783 0.000001918 0.000001759 7 7 -0.000003785 0.000002813 0.000002607 8 7 0.000000694 -0.000001423 -0.000000932 9 7 0.000001123 0.000001519 0.000000292 10 6 -0.000003860 0.000003520 0.000003054 11 6 -0.000003468 0.000001867 0.000002095 12 6 -0.000002006 -0.000000516 0.000000355 13 6 0.000000013 0.000000239 -0.000000081 14 6 0.000000970 -0.000001635 -0.000001046 15 6 0.000002963 -0.000001149 -0.000001471 16 6 0.000000629 -0.000002204 -0.000001191 17 6 0.000000078 -0.000003846 -0.000001881 18 6 0.000000427 -0.000002252 -0.000001221 19 6 0.000001202 0.000000897 0.000000265 20 6 0.000000642 -0.000001454 -0.000000918 21 6 -0.000000091 -0.000002262 -0.000001176 22 6 0.000000066 -0.000001494 -0.000000794 23 6 0.000000783 0.000000131 -0.000000321 24 6 0.000001590 0.000000924 0.000000012 25 6 0.000001314 0.000000217 -0.000000293 26 6 0.000000133 0.000000596 0.000000267 27 6 0.000001079 0.000002248 0.000000702 28 6 0.000001079 0.000002823 0.000001064 29 6 0.000000676 0.000001853 0.000000735 30 6 -0.000000180 0.000000262 0.000000155 31 6 -0.000000454 -0.000000322 0.000000074 32 1 -0.000004058 0.000004181 0.000003308 33 1 -0.000003528 0.000001342 0.000001685 34 1 0.000000672 0.000000861 0.000000242 35 1 0.000000280 -0.000002375 -0.000001356 36 1 -0.000000285 -0.000004837 -0.000002323 37 1 -0.000000910 -0.000003434 -0.000001404 38 1 -0.000000560 -0.000002088 -0.000000868 39 1 0.000002306 0.000002119 0.000000338 40 1 0.000002036 0.000000741 -0.000000276 41 1 0.000001491 0.000003056 0.000000990 42 1 0.000000722 0.000002358 0.000000942 43 1 -0.000000722 -0.000000515 -0.000000047 44 1 -0.000002618 -0.000001199 0.000000131 45 1 -0.000002105 -0.000000866 0.000000209 46 1 0.000003352 -0.000000170 -0.000001185 47 1 0.000003411 -0.000002281 -0.000002179 48 1 0.000003105 -0.000000730 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004837 RMS 0.000001837 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 0.000000070 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= -9.00D-11 DEPred=-3.13D-11 R= 2.88D+00 Trust test= 2.88D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-6.59113629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244067D-03 Quartic linear search produced a step of -0.08395. Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 -0.00000 0.00000 0.00000 3.28056 R2 3.24610 -0.00000 -0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 -0.00000 0.00000 -0.00000 2.55999 R4 2.53517 0.00000 -0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 -0.00000 0.00000 0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 -0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 -0.00000 -0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 -0.00000 0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 -0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 -0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 -0.00000 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1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 -0.00000 -0.00000 -0.00000 2.10670 A5 2.26011 0.00000 0.00000 0.00000 0.00000 2.26011 A6 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 0.00000 1.78658 A8 1.95544 0.00000 -0.00000 0.00000 -0.00000 1.95544 A9 2.00816 -0.00000 -0.00000 0.00000 -0.00000 2.00816 A10 2.12363 0.00000 0.00000 0.00000 0.00000 2.12363 A11 2.15138 0.00000 -0.00000 -0.00000 -0.00000 2.15138 A12 1.92697 0.00000 -0.00000 0.00000 0.00000 1.92697 A13 2.14274 -0.00000 0.00000 -0.00000 -0.00000 2.14274 A14 2.21347 0.00000 -0.00000 0.00000 0.00000 2.21347 A15 1.94491 0.00000 -0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 0.00000 1.90632 A17 1.85667 -0.00000 -0.00000 -0.00000 -0.00000 1.85667 A18 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A19 1.91870 0.00000 -0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 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-0.00000 -0.00000 3.13846 D100 0.00389 0.00000 -0.00000 0.00000 0.00000 0.00389 D101 -3.10787 0.00000 0.00000 0.00000 0.00000 -3.10787 D102 0.02456 0.00000 0.00000 0.00000 0.00000 0.02456 D103 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 -0.00000 -0.00000 -0.00000 -0.00000 3.13189 D105 -0.02307 0.00000 -0.00000 0.00000 0.00000 -0.02307 D106 3.10557 0.00000 -0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01022 -0.00000 -0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.319513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963170 7.935158 6.652505 2 9 0 -2.032120 10.792579 2.892835 3 9 0 2.331533 9.568306 -0.072462 4 8 0 1.107682 8.410881 4.417651 5 7 0 1.139603 11.153860 5.063905 6 7 0 2.169604 10.877911 5.888357 7 7 0 2.735987 12.511856 4.433111 8 7 0 -0.479090 7.355692 6.488462 9 7 0 3.707055 4.240174 12.055737 10 6 0 3.099841 11.716723 5.474159 11 6 0 1.497554 12.123473 4.200607 12 6 0 -0.086614 10.387384 5.130827 13 6 0 -0.046796 9.169959 4.171862 14 6 0 -1.327763 8.298848 4.358226 15 6 0 -1.293965 7.069439 3.440514 16 6 0 -1.458096 7.853049 5.791283 17 6 0 -2.195134 7.250789 8.028176 18 6 0 -0.874520 7.014101 7.766939 19 6 0 2.935993 4.712652 11.333157 20 6 0 0.108775 6.431314 8.698233 21 6 0 -0.140781 6.387429 10.075638 22 6 0 0.780813 5.822369 10.942783 23 6 0 1.975721 5.298453 10.436279 24 6 0 2.241154 5.346125 9.063893 25 6 0 1.310403 5.910248 8.204080 26 6 0 0.049446 9.668486 2.734894 27 6 0 1.164454 9.370394 1.952912 28 6 0 1.249243 9.868023 0.661425 29 6 0 0.262432 10.663482 0.101317 30 6 0 -0.854613 10.967660 0.872859 31 6 0 -0.938849 10.468369 2.161512 32 1 0 4.072620 11.761361 5.942217 33 1 0 0.829884 12.506553 3.440802 34 1 0 1.008737 8.009116 5.298373 35 1 0 -2.196731 8.914575 4.111031 36 1 0 -2.751934 7.043133 8.929624 37 1 0 -1.053427 6.814254 10.477925 38 1 0 0.587609 5.791369 12.009056 39 1 0 3.170265 4.940187 8.680033 40 1 0 1.505435 5.945599 7.138538 41 1 0 1.961431 8.760575 2.358347 42 1 0 0.373066 11.032142 -0.911274 43 1 0 -1.659541 11.585401 0.492333 44 1 0 -0.930268 11.037347 4.891360 45 1 0 -0.179709 10.045050 6.163226 46 1 0 -0.401045 6.477163 3.649873 47 1 0 -2.177324 6.448400 3.604670 48 1 0 -1.274210 7.375599 2.392152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813193 0.000000 3 F 8.713566 5.416022 0.000000 4 O 4.668268 4.225625 4.795681 0.000000 5 N 5.451279 3.860556 5.506082 2.818261 0.000000 6 N 5.965659 5.160903 6.105133 3.062171 1.347877 7 N 7.638866 5.297472 5.397060 4.412439 2.188721 8 N 2.556041 5.210818 7.472682 2.814165 4.367563 9 N 9.345573 12.642425 13.318193 9.082505 10.162509 10 C 7.242157 5.818444 5.997583 4.001688 2.080302 11 C 6.591801 3.992510 5.048120 3.739311 1.346686 12 C 4.074738 2.992955 5.795907 2.416925 1.447609 13 C 4.022880 2.865365 4.881538 1.403364 2.477730 14 C 2.840870 2.976943 5.884978 2.438744 3.838876 15 C 3.721909 3.834918 5.632901 2.919276 5.023957 16 C 1.735999 4.167894 7.189360 2.963319 4.262918 17 C 1.717763 6.240399 9.564619 5.028946 5.928012 18 C 2.540231 6.274857 8.846409 4.134955 5.338603 19 C 8.191042 11.527649 12.410918 8.052567 9.166226 20 C 3.985398 7.570120 9.576349 4.820777 6.047594 21 C 4.698849 8.635692 10.918528 6.137250 7.033898 22 C 6.073531 9.870017 11.737649 7.027417 7.944478 23 C 6.757352 10.156365 11.348651 6.831148 7.990450 24 C 6.293082 9.273979 10.065186 5.680234 7.137444 25 C 4.977055 7.951034 9.106330 4.542170 6.114355 26 C 5.237171 2.370959 3.619282 2.352255 2.969692 27 C 6.417427 3.622727 2.345928 2.645530 3.586035 28 C 7.574526 4.074474 1.341555 4.031443 4.587726 29 C 7.795276 3.615827 2.347506 4.941598 5.063317 30 C 6.859037 2.344670 3.606016 4.790957 4.645044 31 C 5.539319 1.354691 4.061545 3.675827 3.635071 32 H 8.040316 6.892395 6.634549 4.726614 3.121391 33 H 6.752773 3.380686 4.819882 4.219708 2.135455 34 H 4.197046 4.772954 5.746888 0.973076 3.156187 35 H 2.829448 2.244549 6.199528 3.356615 4.129587 36 H 2.454710 7.142780 10.642166 6.093051 6.854628 37 H 4.420111 8.620818 11.417242 6.629218 7.276893 38 H 6.774696 10.722899 12.777700 8.047469 8.791822 39 H 7.120376 9.736887 9.936253 5.870934 7.470589 40 H 4.915588 7.350748 8.112026 3.693108 5.618177 41 H 6.585803 4.512556 2.588095 2.256525 3.704492 42 H 8.827941 4.507056 2.584959 5.983988 6.025376 43 H 7.278148 2.555346 4.507364 5.757014 5.377797 44 H 4.105838 2.295232 6.118574 3.357970 2.080315 45 H 3.526854 3.832190 6.739245 2.715680 2.044150 46 H 4.207854 4.675075 5.556791 2.570020 5.122946 47 H 3.480992 4.404507 6.601886 3.911972 5.939084 48 H 4.616958 3.535656 4.887092 3.293609 5.219196 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447666 6.414609 0.000000 9 N 9.190206 11.290178 7.630519 0.000000 10 C 1.319282 1.359561 5.732028 9.979212 0.000000 11 C 2.202630 1.318566 5.645629 11.345985 2.086793 12 C 2.430019 3.601009 3.344901 10.006723 3.469656 13 C 3.282664 4.356651 2.974068 10.027446 4.252448 14 C 4.606999 5.853983 2.479454 10.053551 5.703582 15 C 5.700238 6.844390 3.167957 10.355531 6.711073 16 C 4.724344 6.414004 1.300721 8.886790 5.983589 17 C 6.065128 8.057250 2.307928 7.753767 7.382704 18 C 5.265433 7.373973 1.381142 6.861435 6.570163 19 C 8.260969 10.415288 6.489955 1.157538 9.133001 20 C 5.649305 7.878230 2.466404 5.387165 6.875804 21 C 6.560155 8.810364 3.730927 4.830874 7.750911 22 C 7.282477 9.536654 4.876414 3.507834 8.368223 23 C 7.200801 9.415371 5.083659 2.596174 8.190267 24 C 6.378856 8.546152 4.250992 3.510430 7.362612 25 C 5.547835 7.735226 2.869659 4.834082 6.661059 26 C 3.987745 4.264528 4.440455 11.389591 4.582986 27 C 4.332512 4.299987 5.227952 11.612539 4.652974 28 C 5.402569 4.840029 6.576724 12.943874 5.477665 29 C 6.096976 5.319718 7.230971 14.001159 6.166655 30 C 5.857403 5.286998 6.687475 13.824784 6.113164 31 C 4.870275 4.779165 5.350012 12.580562 5.370571 32 H 2.098774 2.151100 6.358173 9.699331 1.080449 33 H 3.230766 2.148938 6.126419 12.281215 3.148186 34 H 3.150504 4.899667 2.014176 8.194377 4.260278 35 H 5.106707 6.113581 3.321533 10.946372 6.145228 36 H 6.940920 8.957837 3.350043 7.703745 8.247785 37 H 6.925704 9.130285 4.066796 5.637160 8.143802 38 H 8.114098 10.352557 5.836259 3.484154 9.172023 39 H 6.637119 8.692245 4.894430 3.489060 7.496935 40 H 5.131449 7.207588 2.519782 5.651058 6.214351 41 H 4.121580 4.356225 4.998769 10.840692 4.443318 42 H 7.034652 6.027886 8.306537 15.012984 6.976942 43 H 6.654320 5.975677 7.432191 14.712750 6.891121 44 H 3.260158 3.978139 4.038425 10.910299 4.128315 45 H 2.507685 4.192817 2.725445 9.139213 3.744963 46 H 5.566474 6.846310 2.972456 9.619727 6.560275 47 H 6.612985 7.848085 3.467482 10.531985 7.687567 48 H 6.029054 6.828494 4.172813 11.314980 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333030 1.550266 0.000000 14 C 4.757627 2.549381 1.560270 0.000000 15 C 5.823537 3.914539 2.549997 1.534531 0.000000 16 C 5.431633 2.956352 2.519632 1.506445 2.483365 17 C 7.213132 4.762217 4.813494 3.913986 4.678850 18 C 6.667169 4.353036 4.272872 3.670876 4.347063 19 C 10.385694 8.933512 8.946997 8.926929 9.259633 20 C 7.386340 5.330577 5.292676 4.938318 5.478914 21 C 8.372714 6.360325 6.527318 6.144204 6.769036 22 C 9.256056 7.441144 7.598465 7.344074 7.883143 23 C 9.257059 7.635330 7.636888 7.540431 7.922624 24 C 8.374780 6.804543 6.617280 6.602957 6.862163 25 C 7.393713 5.607253 5.359710 5.239840 5.551399 26 C 3.205042 2.505159 1.524030 2.531367 3.009601 27 C 3.569668 3.563508 2.535950 3.625589 3.681193 28 C 4.204108 4.693592 3.806597 4.771751 4.692901 29 C 4.523414 5.049161 4.346903 5.122645 5.146819 30 C 4.235859 4.365413 3.842879 4.415225 4.688497 31 C 3.582364 3.090258 2.554043 3.111853 3.648929 32 H 3.129744 4.454817 5.178717 6.607735 7.554660 33 H 1.081590 2.861299 3.526454 4.816834 5.837204 34 H 4.286253 2.623743 1.931510 2.535163 3.104363 35 H 4.894159 2.767985 2.165905 1.093312 2.160812 36 H 8.138280 5.720036 5.871752 4.950027 5.679498 37 H 8.608138 6.503341 6.806547 6.303173 7.046143 38 H 10.094326 8.299878 8.557976 8.275947 8.865309 39 H 8.629184 7.271594 6.968792 7.084552 7.205250 40 H 6.840879 5.127863 4.648342 4.614642 4.772320 41 H 3.862407 3.811514 2.736678 3.877048 3.824739 42 H 5.346663 6.093768 5.429759 6.175059 6.117194 43 H 4.899802 5.042318 4.687669 5.084942 5.405490 44 H 2.747931 1.091580 2.187542 2.818087 4.240463 45 H 3.314351 1.091654 2.179216 2.761390 4.184375 46 H 5.982374 4.193080 2.765703 2.163124 1.091755 47 H 6.787217 4.713365 3.502533 2.171119 1.092226 48 H 5.787529 4.240468 2.809562 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715831 3.026196 2.502235 3.721931 1.400517 22 C 5.972799 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196788 4.265289 1.438637 2.790997 24 C 5.538872 4.937724 3.764526 2.456348 2.420410 25 C 4.154594 3.757231 2.486659 3.723963 1.399860 26 C 3.861348 6.237165 5.763762 10.335500 6.785589 27 C 4.890113 7.258677 6.596397 10.621766 7.433170 28 C 6.140460 8.542989 7.946293 11.971167 8.814870 29 C 6.575292 8.973360 8.565769 12.989015 9.583414 30 C 5.852853 8.173780 7.947287 12.763684 9.096320 31 C 4.503860 6.807997 6.584597 11.500511 7.753970 32 H 6.773958 7.998826 7.095088 8.946421 7.191460 33 H 5.693392 7.603801 7.196352 11.290254 8.066542 34 H 2.520434 4.276877 3.260450 7.141401 3.854665 35 H 2.120298 4.255844 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817412 2.737760 2.724223 4.589512 2.159782 38 H 6.862662 5.071585 4.650640 2.671212 3.405930 39 H 6.184769 5.878037 4.636286 2.673148 3.405366 40 H 3.773060 4.023580 2.683425 4.600161 2.149240 41 H 4.929688 7.190511 6.351823 9.893567 7.003710 42 H 7.640947 10.040321 9.644300 14.015372 10.657397 43 H 6.484590 8.710031 8.627453 13.633674 9.850297 44 H 3.350853 5.077157 4.945561 9.820717 6.065265 45 H 2.564661 3.917636 3.498759 8.054207 4.423638 46 H 2.756095 4.794454 4.178841 8.560501 5.074245 47 H 2.696591 4.495725 4.397931 9.428061 5.583093 48 H 3.437422 5.712131 5.401738 10.235168 6.524645 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426857 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042888 9.093787 9.061956 7.971363 6.754729 27 C 8.751023 9.672304 9.444913 8.241364 7.146399 28 C 10.132824 11.058620 10.814643 9.593379 8.518179 29 C 10.859755 11.884548 11.769891 10.607422 9.452314 30 C 10.304330 11.425936 11.472127 10.405694 9.165780 31 C 8.940044 10.082325 10.183050 9.164752 7.896090 32 H 7.982297 8.432869 8.146334 7.365758 6.854297 33 H 9.077826 10.047907 10.109715 9.213173 8.150519 34 H 5.174314 6.057490 5.889043 4.773837 3.597136 35 H 6.796318 8.068478 8.396097 7.547152 6.170820 36 H 2.925989 4.245394 5.259718 5.275300 4.279302 37 H 1.084867 2.136437 3.387495 3.874165 3.402248 38 H 2.150336 1.084079 2.154867 3.406823 3.874843 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395851 3.874603 3.393385 2.146543 1.083821 41 H 8.343123 9.149834 8.788599 7.530011 6.536115 42 H 11.939416 12.954793 12.814471 11.632906 10.497718 43 H 11.007510 12.181124 12.313525 11.296709 10.024918 44 H 7.008693 8.169671 8.492691 7.736793 6.502451 45 H 5.355995 6.449636 6.740552 6.029457 4.845834 46 H 6.431660 7.417013 7.286541 6.129607 4.898087 47 H 6.784147 7.936649 8.077192 7.109225 5.797277 48 H 7.829247 8.930226 8.921018 7.809526 6.527327 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392811 1.384562 32 H 5.554546 5.485317 6.280362 7.059673 7.113788 33 H 3.026882 3.487298 3.855209 3.856303 3.435121 34 H 3.200808 3.615168 5.001466 5.883198 5.640056 35 H 2.739972 4.020301 4.968258 5.018363 4.062289 36 H 7.287997 8.332393 9.610023 10.006615 9.160415 37 H 8.325713 9.172170 10.535249 11.145494 10.466499 38 H 10.066367 10.689631 12.075828 12.870022 12.364824 39 H 8.212247 8.300854 9.605830 10.714755 10.652795 40 H 5.947425 6.223842 7.576545 8.563057 8.369567 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899993 4.950436 4.019817 45 H 3.456556 4.470871 5.687096 6.109393 5.412457 46 H 3.350324 3.701521 4.811674 5.527903 5.299254 47 H 4.010482 4.736437 5.665499 5.999400 5.443901 48 H 2.669619 3.181073 3.946569 4.291779 3.922653 31 32 33 34 35 31 C 0.000000 32 H 6.409398 0.000000 33 H 2.986502 4.162658 0.000000 34 H 4.436317 4.886845 4.869240 0.000000 35 H 2.792341 7.124759 4.744672 3.536193 0.000000 36 H 7.799158 8.818209 8.532617 5.316179 5.198979 37 H 9.084515 8.445287 9.245011 5.701577 6.801164 38 H 11.008112 9.197426 10.888865 7.080185 8.937884 39 H 9.483498 7.405289 9.496148 5.052342 8.091736 40 H 7.155470 6.468749 7.561464 2.809096 5.629089 41 H 3.371487 5.128934 4.060106 3.180576 4.515078 42 H 3.388359 7.822327 4.617698 6.935595 6.025903 43 H 2.133850 7.911376 3.967269 6.558013 4.529554 44 H 2.788526 5.163079 2.713082 3.618782 2.592104 45 H 4.095023 4.590955 3.806556 2.511057 3.091579 46 H 4.293504 7.293235 6.157308 2.655545 3.062373 47 H 4.447097 8.529565 6.765454 3.931342 2.517696 48 H 3.119437 7.773446 5.643896 3.749575 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309663 0.000000 38 H 4.711938 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747395 4.295794 4.958643 2.481677 0.000000 41 H 8.267230 8.877222 10.190180 7.484675 5.566170 42 H 11.068925 12.228627 13.944414 11.701684 9.589299 43 H 9.644346 11.083468 13.086459 11.598462 9.273428 44 H 5.964881 7.004241 8.971390 8.267030 6.075225 45 H 4.825019 5.460591 7.270235 6.604262 4.538331 46 H 5.807131 6.867425 8.445336 6.357599 4.010986 47 H 5.388787 6.974139 8.871880 7.525339 5.128717 48 H 6.710644 8.108241 9.922752 8.076017 5.683266 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467859 5.947207 4.492620 0.000000 45 H 4.550985 7.164389 6.059836 1.779223 0.000000 46 H 3.530340 6.492391 6.135794 4.755696 4.369869 47 H 4.901914 6.921628 6.028558 4.926373 4.844849 48 H 3.519755 5.195811 4.634676 4.446654 4.748147 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367022 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0923376366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= 0.000005 -0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2606. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1108 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2789 2670. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000054 -0.000004101 -0.000002044 2 9 -0.000001166 -0.000001818 -0.000000542 3 9 0.000001987 0.000004316 0.000001497 4 8 0.000000818 0.000001380 0.000000328 5 7 -0.000003074 0.000001194 0.000001513 6 7 -0.000002776 0.000001885 0.000001877 7 7 -0.000004021 0.000003144 0.000003040 8 7 0.000000748 -0.000001473 -0.000000800 9 7 0.000001198 0.000001586 0.000000399 10 6 -0.000003745 0.000003300 0.000002642 11 6 -0.000003405 0.000001708 0.000001870 12 6 -0.000001964 -0.000000503 0.000000347 13 6 -0.000000049 0.000000157 -0.000000012 14 6 0.000000976 -0.000001523 -0.000001038 15 6 0.000002874 -0.000001143 -0.000001445 16 6 0.000000508 -0.000002289 -0.000001307 17 6 0.000000041 -0.000003949 -0.000001930 18 6 0.000000427 -0.000002191 -0.000001236 19 6 0.000000935 0.000000910 -0.000000047 20 6 0.000000600 -0.000001442 -0.000000890 21 6 -0.000000134 -0.000002255 -0.000001075 22 6 0.000000202 -0.000001568 -0.000000788 23 6 0.000000895 0.000000104 -0.000000167 24 6 0.000001607 0.000000897 0.000000126 25 6 0.000001423 0.000000151 -0.000000360 26 6 0.000000222 0.000000591 0.000000262 27 6 0.000001069 0.000002203 0.000000740 28 6 0.000001063 0.000002845 0.000001066 29 6 0.000000678 0.000001841 0.000000709 30 6 -0.000000189 0.000000293 0.000000189 31 6 -0.000000437 -0.000000214 0.000000011 32 1 -0.000004061 0.000004147 0.000003299 33 1 -0.000003530 0.000001363 0.000001723 34 1 0.000000626 0.000000763 0.000000219 35 1 0.000000280 -0.000002462 -0.000001332 36 1 -0.000000266 -0.000004833 -0.000002316 37 1 -0.000000917 -0.000003418 -0.000001421 38 1 -0.000000577 -0.000002070 -0.000000889 39 1 0.000002288 0.000002149 0.000000327 40 1 0.000002035 0.000000759 -0.000000282 41 1 0.000001490 0.000003015 0.000001010 42 1 0.000000725 0.000002361 0.000000952 43 1 -0.000000713 -0.000000506 -0.000000028 44 1 -0.000002600 -0.000001197 0.000000188 45 1 -0.000002148 -0.000000900 0.000000291 46 1 0.000003438 -0.000000202 -0.000001149 47 1 0.000003466 -0.000002254 -0.000002193 48 1 0.000003102 -0.000000752 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004833 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000057 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 7.28D-12 DEPred=-2.32D-12 R=-3.14D+00 Trust test=-3.14D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-5.37839516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244065D-03 Skip linear search -- no minimum in search direction. 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 3.28056 -0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 0.00000 0.00000 0.00000 0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 -0.00000 0.00000 -0.00000 -0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 -0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64483 R38 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R39 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R51 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A4 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A5 2.26011 -0.00000 0.00000 -0.00000 -0.00000 2.26011 A6 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A7 1.78658 0.00000 0.00000 -0.00000 -0.00000 1.78658 A8 1.95544 -0.00000 0.00000 -0.00000 -0.00000 1.95544 A9 2.00816 0.00000 0.00000 0.00000 0.00000 2.00816 A10 2.12363 -0.00000 0.00000 -0.00000 -0.00000 2.12363 A11 2.15138 -0.00000 0.00000 0.00000 0.00000 2.15138 A12 1.92697 -0.00000 0.00000 -0.00000 -0.00000 1.92697 A13 2.14274 0.00000 0.00000 0.00000 0.00000 2.14274 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A16 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A17 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A18 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A19 1.91870 -0.00000 0.00000 0.00000 0.00000 1.91870 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.91512 -0.00000 0.00000 -0.00000 -0.00000 1.91512 A22 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A23 1.86515 -0.00000 0.00000 0.00000 0.00000 1.86515 A24 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A25 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A26 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A27 1.93669 -0.00000 0.00000 -0.00000 -0.00000 1.93669 A28 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A29 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A30 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A31 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A32 1.88912 -0.00000 0.00000 0.00000 0.00000 1.88912 A33 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A36 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A37 1.89791 0.00000 0.00000 -0.00000 -0.00000 1.89791 A38 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A39 1.98747 -0.00000 0.00000 0.00000 0.00000 1.98747 A40 2.13287 -0.00000 0.00000 0.00000 0.00000 2.13287 A41 2.16267 0.00000 0.00000 -0.00000 -0.00000 2.16267 A42 1.92615 0.00000 0.00000 -0.00000 -0.00000 1.92615 A43 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A44 2.24531 0.00000 0.00000 -0.00000 -0.00000 2.24531 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A47 2.20443 -0.00000 0.00000 -0.00000 -0.00000 2.20443 A48 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A49 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A50 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A51 2.10560 0.00000 0.00000 -0.00000 -0.00000 2.10560 A52 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A53 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A54 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A55 2.10433 -0.00000 0.00000 -0.00000 -0.00000 2.10433 A56 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A57 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A58 2.09316 0.00000 0.00000 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2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A78 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 A79 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A80 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A81 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A82 2.05471 0.00000 0.00000 -0.00000 -0.00000 2.05471 A83 2.14877 -0.00000 0.00000 -0.00000 -0.00000 2.14877 A84 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 A85 3.14332 -0.00000 0.00000 -0.00000 -0.00000 3.14331 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 3.12152 0.00000 0.00000 0.00000 0.00000 3.12153 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.18402 -0.00000 0.00000 0.00001 0.00001 1.18403 D6 -0.93946 0.00000 0.00000 0.00001 0.00001 -0.93946 D7 -3.03589 0.00000 0.00000 0.00001 0.00001 -3.03588 D8 0.00764 0.00000 0.00000 0.00000 0.00000 0.00764 D9 3.08047 0.00000 0.00000 -0.00000 -0.00000 3.08047 D10 -0.00954 -0.00000 0.00000 -0.00000 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D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 -0.00000 -0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 -0.00000 -0.00000 3.10557 D107 -3.12988 0.00000 0.00000 -0.00000 -0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D114 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D120 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01023 -0.00000 0.00000 0.00000 0.00000 -0.01022 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000013 0.000004 NO Predicted change in Energy=-1.067639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963162 7.935178 6.652508 2 9 0 -2.032117 10.792581 2.892842 3 9 0 2.331530 9.568315 -0.072466 4 8 0 1.107687 8.410878 4.417645 5 7 0 1.139600 11.153860 5.063903 6 7 0 2.169612 10.877909 5.888342 7 7 0 2.735969 12.511872 4.433105 8 7 0 -0.479089 7.355681 6.488459 9 7 0 3.707046 4.240171 12.055745 10 6 0 3.099838 11.716732 5.474142 11 6 0 1.497536 12.123483 4.200610 12 6 0 -0.086612 10.387376 5.130830 13 6 0 -0.046792 9.169954 4.171860 14 6 0 -1.327756 8.298840 4.358223 15 6 0 -1.293952 7.069429 3.440514 16 6 0 -1.458093 7.853045 5.791281 17 6 0 -2.195130 7.250805 8.028179 18 6 0 -0.874519 7.014101 7.766939 19 6 0 2.935985 4.712647 11.333162 20 6 0 0.108772 6.431310 8.698234 21 6 0 -0.140780 6.387436 10.075640 22 6 0 0.780812 5.822375 10.942786 23 6 0 1.975714 5.298447 10.436282 24 6 0 2.241145 5.346107 9.063896 25 6 0 1.310396 5.910231 8.204082 26 6 0 0.049448 9.668487 2.734894 27 6 0 1.164455 9.370397 1.952909 28 6 0 1.249242 9.868030 0.661423 29 6 0 0.262431 10.663492 0.101320 30 6 0 -0.854613 10.967668 0.872865 31 6 0 -0.938847 10.468373 2.161516 32 1 0 4.072622 11.761371 5.942190 33 1 0 0.829856 12.506566 3.440816 34 1 0 1.008741 8.009105 5.298364 35 1 0 -2.196726 8.914564 4.111023 36 1 0 -2.751928 7.043160 8.929631 37 1 0 -1.053422 6.814272 10.477926 38 1 0 0.587610 5.791384 12.009060 39 1 0 3.170252 4.940161 8.680037 40 1 0 1.505426 5.945574 7.138538 41 1 0 1.961431 8.760575 2.358340 42 1 0 0.373064 11.032155 -0.911270 43 1 0 -1.659540 11.585411 0.492342 44 1 0 -0.930270 11.037335 4.891370 45 1 0 -0.179699 10.045038 6.163229 46 1 0 -0.401032 6.477154 3.649880 47 1 0 -2.177311 6.448390 3.604666 48 1 0 -1.274190 7.375587 2.392151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813178 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668267 4.225625 4.795681 0.000000 5 N 5.451259 3.860546 5.506082 2.818265 0.000000 6 N 5.965650 5.160894 6.105120 3.062168 1.347877 7 N 7.638846 5.297454 5.397062 4.412448 2.188721 8 N 2.556041 5.210820 7.472688 2.814173 4.367571 9 N 9.345573 12.642423 13.318208 9.082512 10.162515 10 C 7.242145 5.818431 5.997571 4.001690 2.080302 11 C 6.591777 3.992494 5.048129 3.739321 1.346685 12 C 4.074717 2.992954 5.795909 2.416925 1.447609 13 C 4.022872 2.865366 4.881538 1.403364 2.477730 14 C 2.840871 2.976946 5.884976 2.438743 3.838876 15 C 3.721921 3.834931 5.632901 2.919271 5.023957 16 C 1.735999 4.167892 7.189361 2.963322 4.262917 17 C 1.717763 6.240387 9.564619 5.028948 5.928000 18 C 2.540230 6.274852 8.846413 4.134960 5.338603 19 C 8.191042 11.527647 12.410932 8.052574 9.166233 20 C 3.985398 7.570117 9.576358 4.820784 6.047598 21 C 4.698848 8.635684 10.918533 6.137254 7.033894 22 C 6.073530 9.870011 11.737656 7.027422 7.944477 23 C 6.757352 10.156364 11.348664 6.831156 7.990457 24 C 6.293083 9.273983 10.065203 5.680245 7.137460 25 C 4.977056 7.951038 9.106346 4.542182 6.114371 26 C 5.237163 2.370959 3.619282 2.352255 2.969689 27 C 6.417422 3.622727 2.345928 2.645530 3.586035 28 C 7.574520 4.074474 1.341556 4.031443 4.587724 29 C 7.795268 3.615827 2.347506 4.941598 5.063311 30 C 6.859027 2.344670 3.606016 4.790957 4.645036 31 C 5.539308 1.354691 4.061545 3.675828 3.635063 32 H 8.040309 6.892382 6.634530 4.726614 3.121391 33 H 6.752743 3.380667 4.819906 4.219721 2.135455 34 H 4.197045 4.772954 5.746888 0.973076 3.156196 35 H 2.829446 2.244551 6.199522 3.356615 4.129588 36 H 2.454710 7.142766 10.642166 6.093053 6.854611 37 H 4.420108 8.620806 11.417242 6.629219 7.276882 38 H 6.774694 10.722890 12.777705 8.047472 8.791817 39 H 7.120377 9.736893 9.936276 5.870948 7.470611 40 H 4.915590 7.350756 8.112045 3.693125 5.618200 41 H 6.585801 4.512557 2.588095 2.256525 3.704496 42 H 8.827934 4.507056 2.584959 5.983988 6.025370 43 H 7.278137 2.555346 4.507364 5.757015 5.377787 44 H 4.105805 2.295231 6.118581 3.357970 2.080314 45 H 3.526836 3.832193 6.739245 2.715677 2.044150 46 H 4.207864 4.675088 5.556801 2.570017 5.122947 47 H 3.481012 4.404517 6.601884 3.911970 5.939084 48 H 4.616970 3.535674 4.887086 3.293599 5.219194 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447679 6.414623 0.000000 9 N 9.190219 11.290202 7.630518 0.000000 10 C 1.319282 1.359561 5.732044 9.979236 0.000000 11 C 2.202630 1.318567 5.645638 11.345998 2.086793 12 C 2.430019 3.601009 3.344902 10.006719 3.469657 13 C 3.282661 4.356652 2.974071 10.027448 4.252446 14 C 4.607000 5.853983 2.479454 10.053550 5.703583 15 C 5.700233 6.844391 3.167951 10.355525 6.711070 16 C 4.724348 6.414005 1.300721 8.886790 5.983593 17 C 6.065126 8.057240 2.307928 7.753766 7.382702 18 C 5.265441 7.373978 1.381142 6.861434 6.570173 19 C 8.260984 10.415311 6.489955 1.157538 9.133026 20 C 5.649318 7.878243 2.466404 5.387165 6.875822 21 C 6.560162 8.810368 3.730927 4.830873 7.750921 22 C 7.282486 9.536664 4.876414 3.507834 8.368237 23 C 7.200817 9.415393 5.083659 2.596173 8.190292 24 C 6.378879 8.546184 4.250992 3.510430 7.362645 25 C 5.547858 7.735256 2.869659 4.834082 6.661090 26 C 3.987735 4.264523 4.440459 11.389596 4.582977 27 C 4.332501 4.299988 5.227957 11.612549 4.652965 28 C 5.402556 4.840025 6.576729 12.943885 5.477652 29 C 6.096961 5.319705 7.230975 14.001168 6.166637 30 C 5.857389 5.286980 6.687478 13.824788 6.113145 31 C 4.870264 4.779151 5.350015 12.580564 5.370556 32 H 2.098774 2.151100 6.358191 9.699363 1.080449 33 H 3.230766 2.148938 6.126425 12.281226 3.148186 34 H 3.150513 4.899683 2.014182 8.194383 4.260291 35 H 5.106711 6.113579 3.321534 10.946373 6.145229 36 H 6.940915 8.957822 3.350043 7.703745 8.247778 37 H 6.925704 9.130278 4.066796 5.637159 8.143803 38 H 8.114102 10.352560 5.836258 3.484153 9.172033 39 H 6.637145 8.692286 4.894430 3.489060 7.496975 40 H 5.131477 7.207626 2.519782 5.651058 6.214388 41 H 4.121572 4.356236 4.998775 10.840705 4.443316 42 H 7.034636 6.027872 8.306541 15.012994 6.976922 43 H 6.654305 5.975655 7.432193 14.712753 6.891101 44 H 3.260159 3.978137 4.038420 10.910289 4.128314 45 H 2.507688 4.192817 2.725445 9.139202 3.744965 46 H 5.566468 6.846316 2.972445 9.619718 6.560274 47 H 6.612984 7.848086 3.467476 10.531981 7.687566 48 H 6.029045 6.828492 4.172807 11.314972 6.890307 11 12 13 14 15 11 C 0.000000 12 C 2.527627 0.000000 13 C 3.333032 1.550266 0.000000 14 C 4.757626 2.549381 1.560270 0.000000 15 C 5.823539 3.914538 2.549997 1.534531 0.000000 16 C 5.431630 2.956347 2.519632 1.506445 2.483365 17 C 7.213116 4.762200 4.813490 3.913986 4.678856 18 C 6.667168 4.353028 4.272871 3.670875 4.347061 19 C 10.385707 8.933508 8.946999 8.926928 9.259627 20 C 7.386346 5.330572 5.292678 4.938318 5.478910 21 C 8.372710 6.360314 6.527316 6.144203 6.769034 22 C 9.256057 7.441135 7.598464 7.344073 7.883139 23 C 9.257072 7.635327 7.636890 7.540430 7.922618 24 C 8.374803 6.804546 6.617286 6.602957 6.862155 25 C 7.393733 5.607257 5.359717 5.239840 5.551391 26 C 3.205041 2.505160 1.524030 2.531367 3.009605 27 C 3.569676 3.563509 2.535950 3.625588 3.681193 28 C 4.204112 4.693593 3.806596 4.771750 4.692904 29 C 4.523410 5.049162 4.346903 5.122645 5.146827 30 C 4.235847 4.365413 3.842879 4.415227 4.688508 31 C 3.582353 3.090257 2.554043 3.111855 3.648939 32 H 3.129744 4.454817 5.178714 6.607735 7.554656 33 H 1.081590 2.861298 3.526459 4.816833 5.837210 34 H 4.286267 2.623745 1.931510 2.535159 3.104351 35 H 4.894155 2.767989 2.165905 1.093312 2.160812 36 H 8.138259 5.720015 5.871746 4.950027 5.679506 37 H 8.608124 6.503324 6.806542 6.303171 7.046143 38 H 10.094321 8.299865 8.557973 8.275945 8.865307 39 H 8.629215 7.271601 6.968801 7.084552 7.205241 40 H 6.840909 5.127872 4.648353 4.614643 4.772310 41 H 3.862422 3.811517 2.736678 3.877046 3.824734 42 H 5.346658 6.093769 5.429759 6.175060 6.117202 43 H 4.899786 5.042317 4.687669 5.084945 5.405503 44 H 2.747928 1.091580 2.187542 2.818084 4.240463 45 H 3.314351 1.091654 2.179216 2.761393 4.184374 46 H 5.982381 4.193078 2.765705 2.163124 1.091755 47 H 6.787218 4.713365 3.502532 2.171118 1.092226 48 H 5.787530 4.240469 2.809560 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738376 6.610106 5.703909 0.000000 20 C 3.595382 2.535451 1.474387 4.229631 0.000000 21 C 4.715830 3.026195 2.502235 3.721930 1.400517 22 C 5.972799 4.403587 3.774432 2.455333 2.420837 23 C 6.316094 5.196788 4.265289 1.438636 2.790997 24 C 5.538872 4.937724 3.764526 2.456348 2.420410 25 C 4.154595 3.757231 2.486659 3.723962 1.399860 26 C 3.861348 6.237161 5.763763 10.335505 6.785592 27 C 4.890114 7.258676 6.596400 10.621775 7.433176 28 C 6.140461 8.542988 7.946296 11.971177 8.814876 29 C 6.575292 8.973356 8.565770 12.989023 9.583418 30 C 5.852852 8.173773 7.947286 12.763688 9.096321 31 C 4.503859 6.807989 6.584596 11.500513 7.753971 32 H 6.773964 7.998829 7.095103 8.946454 7.191483 33 H 5.693386 7.603779 7.196347 11.290265 8.066544 34 H 2.520435 4.276880 3.260455 7.141407 3.854672 35 H 2.120299 4.255843 4.327321 9.806126 5.703014 36 H 3.489866 1.079702 2.208475 6.600046 2.934538 37 H 4.817411 2.737758 2.724222 4.589512 2.159782 38 H 6.862662 5.071584 4.650640 2.671212 3.405930 39 H 6.184770 5.878037 4.636286 2.673148 3.405366 40 H 3.773061 4.023580 2.683425 4.600161 2.149240 41 H 4.929689 7.190513 6.351828 9.893579 7.003719 42 H 7.640947 10.040317 9.644301 14.015380 10.657401 43 H 6.484588 8.710023 8.627450 13.633676 9.850297 44 H 3.350841 5.077130 4.945546 9.820708 6.065253 45 H 2.564657 3.917619 3.498748 8.054197 4.423629 46 H 2.756093 4.794457 4.178836 8.560490 5.074237 47 H 2.696593 4.495737 4.397933 9.428057 5.583091 48 H 3.437422 5.712137 5.401736 10.235160 6.524640 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407386 1.399585 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042887 9.093787 9.061961 7.971372 6.754738 27 C 8.751026 9.672308 9.444922 8.241378 7.146412 28 C 10.132826 11.058624 10.814653 9.593394 8.518192 29 C 10.859755 11.884550 11.769898 10.607434 9.452326 30 C 10.304326 11.425934 11.472131 10.405703 9.165788 31 C 8.940040 10.082323 10.183053 9.164759 7.896097 32 H 7.982314 8.432891 8.146366 7.365797 6.854333 33 H 9.077817 10.047904 10.109724 9.213193 8.150537 34 H 5.174319 6.057495 5.889050 4.773846 3.597146 35 H 6.796318 8.068479 8.396098 7.547154 6.170822 36 H 2.925988 4.245393 5.259717 5.275300 4.279302 37 H 1.084867 2.136438 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154866 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343128 9.149841 8.788611 7.530027 6.536130 42 H 11.939416 12.954796 12.814479 11.632919 10.497730 43 H 11.007505 12.181120 12.313527 11.296716 10.024924 44 H 7.008674 8.169654 8.492682 7.736790 6.502448 45 H 5.355980 6.449622 6.740543 6.029453 4.845832 46 H 6.431653 7.417005 7.286531 6.129595 4.898075 47 H 6.784149 7.936649 8.077188 7.109217 5.797270 48 H 7.829244 8.930222 8.921011 7.809516 6.527318 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394743 2.381795 2.720004 2.392812 1.384562 32 H 5.554534 5.485305 6.280344 7.059650 7.113767 33 H 3.026889 3.487317 3.855227 3.856310 3.435115 34 H 3.200808 3.615167 5.001466 5.883197 5.640055 35 H 2.739969 4.020296 4.968252 5.018358 4.062287 36 H 7.287991 8.332391 9.610021 10.006609 9.160406 37 H 8.325708 9.172168 10.535246 11.145488 10.466490 38 H 10.066365 10.689633 12.075829 12.870021 12.364820 39 H 8.212260 8.300872 9.605849 10.714771 10.652808 40 H 5.947439 6.223859 7.576563 8.563073 8.369580 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166676 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735687 3.975061 4.899999 4.950441 4.019821 45 H 3.456556 4.470871 5.687096 6.109394 5.412458 46 H 3.350334 3.701529 4.811686 5.527919 5.299270 47 H 4.010484 4.736436 5.665499 5.999405 5.443908 48 H 2.669622 3.181068 3.946568 4.291786 3.922668 31 32 33 34 35 31 C 0.000000 32 H 6.409381 0.000000 33 H 2.986495 4.162658 0.000000 34 H 4.436317 4.886858 4.869254 0.000000 35 H 2.792339 7.124761 4.744666 3.536192 0.000000 36 H 7.799149 8.818209 8.532588 5.316181 5.198979 37 H 9.084506 8.445296 9.244991 5.701579 6.801163 38 H 11.008107 9.197443 10.888855 7.080189 8.937884 39 H 9.483509 7.405335 9.496177 5.052352 8.091738 40 H 7.155482 6.468790 7.561491 2.809109 5.629091 41 H 3.371488 5.128927 4.060131 3.180576 4.515073 42 H 3.388359 7.822302 4.617705 6.935595 6.025898 43 H 2.133850 7.911352 3.967256 6.558013 4.529553 44 H 2.788529 5.163079 2.713077 3.618782 2.592105 45 H 4.095024 4.590958 3.806554 2.511056 3.091588 46 H 4.293518 7.293231 6.157321 2.655529 3.062374 47 H 4.447104 8.529563 6.765456 3.931332 2.517695 48 H 3.119451 7.773435 5.643904 3.749559 2.484762 36 37 38 39 40 36 H 0.000000 37 H 2.309661 0.000000 38 H 4.711936 2.466507 0.000000 39 H 6.289445 4.958237 4.298490 0.000000 40 H 4.747396 4.295794 4.958643 2.481677 0.000000 41 H 8.267232 8.877224 10.190185 7.484695 5.566189 42 H 11.068920 12.228622 13.944413 11.701702 9.589315 43 H 9.644335 11.083458 13.086452 11.598474 9.273440 44 H 5.964849 7.004216 8.971370 8.267032 6.075229 45 H 4.824999 5.460572 7.270218 6.604261 4.538333 46 H 5.807137 6.867420 8.445329 6.357586 4.010971 47 H 5.388801 6.974145 8.871881 7.525329 5.128706 48 H 6.710652 8.108240 9.922748 8.076006 5.683255 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467864 5.947213 4.492624 0.000000 45 H 4.550984 7.164390 6.059838 1.779224 0.000000 46 H 3.530343 6.492407 6.135811 4.755695 4.369863 47 H 4.901909 6.921633 6.028568 4.926371 4.844850 48 H 3.519742 5.195819 4.634694 4.446659 4.748148 46 47 48 46 H 0.000000 47 H 1.777087 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367028 0.0722905 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0924504527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000009 0.000004 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1719. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2353 2235. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 -0.000004409 -0.000002150 2 9 -0.000001144 -0.000001817 -0.000000505 3 9 0.000001881 0.000004355 0.000001568 4 8 0.000000674 0.000001276 0.000000567 5 7 -0.000002576 0.000001161 0.000001393 6 7 -0.000003217 0.000002123 0.000001889 7 7 -0.000004198 0.000003186 0.000002537 8 7 0.000000687 -0.000001229 -0.000001114 9 7 0.000001166 0.000001482 0.000000312 10 6 -0.000003663 0.000003014 0.000002988 11 6 -0.000003530 0.000001792 0.000002024 12 6 -0.000001887 -0.000000212 0.000000406 13 6 -0.000000055 -0.000000008 -0.000000091 14 6 0.000000790 -0.000001582 -0.000000978 15 6 0.000002888 -0.000001146 -0.000001455 16 6 0.000000717 -0.000002141 -0.000001244 17 6 -0.000000007 -0.000003740 -0.000001868 18 6 0.000000447 -0.000002329 -0.000001194 19 6 0.000001270 0.000000850 0.000000366 20 6 0.000000589 -0.000001424 -0.000000932 21 6 -0.000000186 -0.000002281 -0.000001041 22 6 -0.000000229 -0.000001327 -0.000000700 23 6 0.000000938 0.000000070 -0.000000352 24 6 0.000001629 0.000000932 -0.000000212 25 6 0.000001481 0.000000212 -0.000000380 26 6 0.000000176 0.000000652 0.000000225 27 6 0.000000925 0.000002265 0.000000870 28 6 0.000001377 0.000002729 0.000000925 29 6 0.000000516 0.000001902 0.000000749 30 6 -0.000000279 0.000000279 0.000000276 31 6 -0.000000304 -0.000000398 -0.000000043 32 1 -0.000003946 0.000004202 0.000003353 33 1 -0.000003393 0.000001279 0.000001794 34 1 0.000000747 0.000000865 0.000000178 35 1 0.000000330 -0.000002493 -0.000001299 36 1 -0.000000298 -0.000004863 -0.000002310 37 1 -0.000000865 -0.000003475 -0.000001403 38 1 -0.000000575 -0.000002108 -0.000000800 39 1 0.000002343 0.000002107 0.000000323 40 1 0.000002031 0.000000727 -0.000000257 41 1 0.000001513 0.000003033 0.000001015 42 1 0.000000747 0.000002363 0.000000906 43 1 -0.000000702 -0.000000520 -0.000000039 44 1 -0.000002611 -0.000001279 0.000000216 45 1 -0.000002150 -0.000000888 0.000000200 46 1 0.000003368 -0.000000191 -0.000001186 47 1 0.000003483 -0.000002247 -0.000002196 48 1 0.000003099 -0.000000751 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000066 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -2.41D-11 DEPred=-1.07D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-6.07449612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 -0.00000 0.00000 0.00000 0.00000 3.28056 R2 3.24610 0.00000 0.00000 -0.00000 -0.00000 3.24610 R3 2.55999 -0.00000 0.00000 -0.00000 -0.00000 2.55999 R4 2.53517 -0.00000 0.00000 -0.00000 -0.00000 2.53517 R5 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R6 1.83885 -0.00000 0.00000 0.00000 0.00000 1.83885 R7 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54712 R8 2.54487 -0.00000 0.00000 -0.00000 -0.00000 2.54487 R9 2.73558 0.00000 0.00000 0.00000 0.00000 2.73558 R10 2.49308 -0.00000 0.00000 -0.00000 -0.00000 2.49308 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 -0.00000 0.00000 -0.00000 -0.00000 2.45801 R14 2.60998 0.00000 0.00000 0.00000 0.00000 2.60998 R15 2.18743 -0.00000 0.00000 -0.00000 -0.00000 2.18743 R16 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R17 2.04391 -0.00000 0.00000 -0.00000 -0.00000 2.04391 R18 2.92958 0.00000 0.00000 0.00000 0.00000 2.92958 R19 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R20 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R21 2.94848 0.00000 0.00000 0.00000 0.00000 2.94848 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 -0.00000 0.00000 -0.00000 -0.00000 2.84677 R25 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R26 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R27 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58298 0.00000 0.00000 0.00000 0.00000 2.58298 R30 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 0.00000 0.00000 0.00000 0.00000 2.64659 R34 2.64535 0.00000 0.00000 -0.00000 -0.00000 2.64535 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63452 -0.00000 0.00000 -0.00000 -0.00000 2.63452 R44 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 0.00000 0.00000 0.00000 0.00000 2.61867 R48 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 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 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.422111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963165 7.935177 6.652510 2 9 0 -2.032123 10.792578 2.892832 3 9 0 2.331527 9.568304 -0.072466 4 8 0 1.107682 8.410889 4.417652 5 7 0 1.139599 11.153862 5.063909 6 7 0 2.169590 10.877917 5.888376 7 7 0 2.735997 12.511844 4.433119 8 7 0 -0.479090 7.355689 6.488460 9 7 0 3.707056 4.240167 12.055732 10 6 0 3.099835 11.716721 5.474180 11 6 0 1.497564 12.123464 4.200605 12 6 0 -0.086620 10.387388 5.130824 13 6 0 -0.046798 9.169962 4.171860 14 6 0 -1.327761 8.298846 4.358225 15 6 0 -1.293957 7.069435 3.440516 16 6 0 -1.458095 7.853052 5.791283 17 6 0 -2.195129 7.250807 8.028180 18 6 0 -0.874518 7.014106 7.766940 19 6 0 2.935994 4.712648 11.333153 20 6 0 0.108776 6.431316 8.698232 21 6 0 -0.140781 6.387424 10.075637 22 6 0 0.780812 5.822362 10.942780 23 6 0 1.975722 5.298450 10.436275 24 6 0 2.241156 5.346127 9.063890 25 6 0 1.310406 5.910253 8.204079 26 6 0 0.049443 9.668487 2.734891 27 6 0 1.164451 9.370394 1.952908 28 6 0 1.249238 9.868021 0.661421 29 6 0 0.262426 10.663478 0.101313 30 6 0 -0.854619 10.967657 0.872855 31 6 0 -0.938853 10.468368 2.161509 32 1 0 4.072609 11.761360 5.942249 33 1 0 0.829905 12.506539 3.440789 34 1 0 1.008735 8.009119 5.298371 35 1 0 -2.196732 8.914569 4.111027 36 1 0 -2.751927 7.043159 8.929632 37 1 0 -1.053429 6.814245 10.477924 38 1 0 0.587607 5.791358 12.009053 39 1 0 3.170268 4.940192 8.680030 40 1 0 1.505439 5.945607 7.138536 41 1 0 1.961428 8.760576 2.358344 42 1 0 0.373059 11.032137 -0.911279 43 1 0 -1.659547 11.585397 0.492328 44 1 0 -0.930271 11.037353 4.891353 45 1 0 -0.179719 10.045054 6.163222 46 1 0 -0.401036 6.477163 3.649880 47 1 0 -2.177315 6.448395 3.604671 48 1 0 -1.274200 7.375593 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813186 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668264 4.225624 4.795682 0.000000 5 N 5.451262 3.860560 5.506091 2.818256 0.000000 6 N 5.965634 5.160907 6.105158 3.062173 1.347877 7 N 7.638849 5.297483 5.397066 4.412423 2.188721 8 N 2.556041 5.210821 7.472682 2.814167 4.367563 9 N 9.345574 12.642428 13.318195 9.082507 10.162509 10 C 7.242134 5.818453 5.997606 4.001681 2.080302 11 C 6.591789 3.992521 5.048116 3.739295 1.346685 12 C 4.074725 2.992953 5.795909 2.416924 1.447609 13 C 4.022874 2.865364 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884976 2.438744 3.838876 15 C 3.721918 3.834923 5.632897 2.919275 5.023957 16 C 1.735999 4.167894 7.189359 2.963319 4.262913 17 C 1.717763 6.240394 9.564616 5.028943 5.927997 18 C 2.540231 6.274856 8.846408 4.134955 5.338597 19 C 8.191043 11.527652 12.410920 8.052569 9.166225 20 C 3.985398 7.570121 9.576350 4.820778 6.047590 21 C 4.698849 8.635695 10.918530 6.137252 7.033897 22 C 6.073530 9.870021 11.737651 7.027419 7.944478 23 C 6.757352 10.156368 11.348652 6.831150 7.990449 24 C 6.293083 9.273980 10.065185 5.680234 7.137440 25 C 4.977056 7.951034 9.106329 4.542170 6.114350 26 C 5.237166 2.370959 3.619282 2.352255 2.969698 27 C 6.417423 3.622727 2.345928 2.645531 3.586042 28 C 7.574522 4.074474 1.341556 4.031444 4.587735 29 C 7.795271 3.615827 2.347506 4.941599 5.063326 30 C 6.859031 2.344670 3.606016 4.790957 4.645053 31 C 5.539313 1.354691 4.061545 3.675828 3.635078 32 H 8.040290 6.892404 6.634580 4.726610 3.121391 33 H 6.752768 3.380699 4.819861 4.219689 2.135455 34 H 4.197041 4.772953 5.746889 0.973076 3.156185 35 H 2.829446 2.244551 6.199525 3.356616 4.129591 36 H 2.454710 7.142773 10.642163 6.093048 6.854609 37 H 4.420110 8.620823 11.417246 6.629221 7.276895 38 H 6.774695 10.722904 12.777703 8.047472 8.791824 39 H 7.120377 9.736886 9.936252 5.870934 7.470585 40 H 4.915590 7.350746 8.112023 3.693107 5.618169 41 H 6.585800 4.512556 2.588095 2.256526 3.704498 42 H 8.827937 4.507057 2.584959 5.983989 6.025386 43 H 7.278143 2.555346 4.507364 5.757015 5.377805 44 H 4.105828 2.295229 6.118573 3.357970 2.080316 45 H 3.526833 3.832185 6.739248 2.715680 2.044149 46 H 4.207861 4.675080 5.556790 2.570020 5.122944 47 H 3.481006 4.404511 6.601881 3.911972 5.939083 48 H 4.616966 3.535663 4.887085 3.293607 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447661 6.414603 0.000000 9 N 9.190201 11.290165 7.630519 0.000000 10 C 1.319282 1.359562 5.732021 9.979198 0.000000 11 C 2.202630 1.318566 5.645628 11.345979 2.086793 12 C 2.430018 3.601009 3.344907 10.006731 3.469656 13 C 3.282668 4.356647 2.974071 10.027449 4.252448 14 C 4.606998 5.853980 2.479453 10.053550 5.703581 15 C 5.700238 6.844385 3.167951 10.355522 6.711070 16 C 4.724334 6.413997 1.300721 8.886790 5.983579 17 C 6.065102 8.057231 2.307928 7.753768 7.382679 18 C 5.265418 7.373961 1.381142 6.861435 6.570145 19 C 8.260963 10.415274 6.489955 1.157538 9.132987 20 C 5.649293 7.878217 2.466404 5.387166 6.875788 21 C 6.560144 8.810356 3.730929 4.830874 7.750896 22 C 7.282468 9.536645 4.876415 3.507835 8.368208 23 C 7.200794 9.415358 5.083659 2.596174 8.190252 24 C 6.378848 8.546134 4.250991 3.510431 7.362595 25 C 5.547825 7.735209 2.869657 4.834082 6.661042 26 C 3.987758 4.264532 4.440456 11.389594 4.582997 27 C 4.332532 4.299989 5.227952 11.612541 4.652990 28 C 5.402592 4.840037 6.576725 12.943876 5.477687 29 C 6.096996 5.319732 7.230972 14.001162 6.166678 30 C 5.857418 5.287014 6.687477 13.824787 6.113182 31 C 4.870286 4.779177 5.350014 12.580565 5.370585 32 H 2.098775 2.151100 6.358163 9.699311 1.080449 33 H 3.230766 2.148938 6.126419 12.281211 3.148186 34 H 3.150506 4.899655 2.014176 8.194379 4.260272 35 H 5.106709 6.113586 3.321534 10.946373 6.145231 36 H 6.940889 8.957815 3.350043 7.703748 8.247754 37 H 6.925693 9.130282 4.066799 5.637160 8.143790 38 H 8.114089 10.352550 5.836260 3.484154 9.172011 39 H 6.637113 8.692224 4.894428 3.489060 7.496918 40 H 5.131440 7.207567 2.519779 5.651058 6.214333 41 H 4.121600 4.356221 4.998769 10.840694 4.443332 42 H 7.034673 6.027902 8.306537 15.012987 6.976966 43 H 6.654333 5.975695 7.432193 14.712754 6.891140 44 H 3.260156 3.978143 4.038435 10.910310 4.128315 45 H 2.507679 4.192816 2.725451 9.139223 3.744960 46 H 5.566473 6.846300 2.972446 9.619715 6.560270 47 H 6.612984 7.848081 3.467476 10.531976 7.687563 48 H 6.029057 6.828491 4.172807 11.314970 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333024 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823532 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956351 2.519632 1.506444 2.483365 17 C 7.213120 4.762208 4.813491 3.913986 4.678854 18 C 6.667162 4.353036 4.272872 3.670875 4.347061 19 C 10.385688 8.933519 8.947000 8.926928 9.259625 20 C 7.386334 5.330581 5.292678 4.938317 5.478909 21 C 8.372713 6.360332 6.527322 6.144205 6.769031 22 C 9.256054 7.441152 7.598469 7.344075 7.883136 23 C 9.257053 7.635337 7.636891 7.540430 7.922616 24 C 8.374770 6.804548 6.617281 6.602955 6.862155 25 C 7.393701 5.607256 5.359711 5.239838 5.551391 26 C 3.205041 2.505160 1.524030 2.531367 3.009601 27 C 3.569663 3.563510 2.535950 3.625587 3.681190 28 C 4.204107 4.693594 3.806596 4.771750 4.692898 29 C 4.523419 5.049162 4.346903 5.122644 5.146819 30 C 4.235868 4.365413 3.842878 4.415225 4.688500 31 C 3.582371 3.090257 2.554042 3.111854 3.648931 32 H 3.129744 4.454817 5.178719 6.607733 7.554658 33 H 1.081590 2.861299 3.526445 4.816834 5.837199 34 H 4.286243 2.623746 1.931511 2.535160 3.104356 35 H 4.894165 2.767987 2.165905 1.093312 2.160812 36 H 8.138265 5.720024 5.871747 4.950026 5.679504 37 H 8.608141 6.503349 6.806553 6.303175 7.046140 38 H 10.094328 8.299887 8.557981 8.275948 8.865303 39 H 8.629170 7.271598 6.968792 7.084549 7.205241 40 H 6.840863 5.127863 4.648341 4.614639 4.772312 41 H 3.862397 3.811517 2.736678 3.877046 3.824733 42 H 5.346669 6.093769 5.429759 6.175058 6.117195 43 H 4.899814 5.042317 4.687668 5.084943 5.405494 44 H 2.747936 1.091580 2.187543 2.818092 4.240467 45 H 3.314352 1.091654 2.179216 2.761387 4.184372 46 H 5.982366 4.193080 2.765704 2.163124 1.091755 47 H 6.787214 4.713366 3.502533 2.171118 1.092226 48 H 5.787525 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538871 4.937725 3.764527 2.456348 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861347 6.237162 5.763762 10.335503 6.785590 27 C 4.890112 7.258675 6.596396 10.621768 7.433171 28 C 6.140459 8.542987 7.946293 11.971169 8.814870 29 C 6.575291 8.973357 8.565769 12.989018 9.583415 30 C 5.852852 8.173776 7.947286 12.763687 9.096321 31 C 4.503859 6.807993 6.584597 11.500513 7.753971 32 H 6.773946 7.998796 7.095067 8.946401 7.191439 33 H 5.693391 7.603796 7.196350 11.290251 8.066541 34 H 2.520431 4.276873 3.260448 7.141403 3.854666 35 H 2.120298 4.255843 4.327322 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817414 2.737757 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671213 3.405930 39 H 6.184768 5.878039 4.636286 2.673148 3.405366 40 H 3.773058 4.023582 2.683425 4.600161 2.149240 41 H 4.929686 7.190509 6.351823 9.893568 7.003710 42 H 7.640946 10.040318 9.644299 14.015374 10.657398 43 H 6.484589 8.710028 8.627452 13.633677 9.850298 44 H 3.350857 5.077153 4.945566 9.820727 6.065272 45 H 2.564655 3.917622 3.498757 8.054217 4.423642 46 H 2.756094 4.794456 4.178837 8.560489 5.074236 47 H 2.696592 4.495733 4.397930 9.428052 5.583088 48 H 3.437421 5.712135 5.401736 10.235159 6.524639 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093790 9.061959 7.971363 6.754729 27 C 8.751026 9.672306 9.444915 8.241364 7.146399 28 C 10.132826 11.058623 10.814645 9.593379 8.518178 29 C 10.859758 11.884551 11.769892 10.607422 9.452314 30 C 10.304333 11.425939 11.472129 10.405695 9.165779 31 C 8.940047 10.082329 10.183053 9.164752 7.896090 32 H 7.982276 8.432848 8.146313 7.365736 6.854276 33 H 9.077830 10.047910 10.109712 9.213164 8.150509 34 H 5.174316 6.057492 5.889045 4.773837 3.597135 35 H 6.796320 8.068480 8.396098 7.547151 6.170819 36 H 2.925987 4.245393 5.259720 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343125 9.149836 8.788601 7.530011 6.536114 42 H 11.939419 12.954797 12.814472 11.632906 10.497718 43 H 11.007514 12.181127 12.313528 11.296709 10.024917 44 H 7.008704 8.169682 8.492701 7.736800 6.502456 45 H 5.356002 6.449645 6.740561 6.029463 4.845838 46 H 6.431651 7.417003 7.286530 6.129595 4.898076 47 H 6.784142 7.936642 8.077184 7.109216 5.797270 48 H 7.829242 8.930220 8.921010 7.809516 6.527319 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554559 5.485338 6.280390 7.059700 7.113810 33 H 3.026872 3.487279 3.855192 3.856294 3.435122 34 H 3.200808 3.615168 5.001467 5.883198 5.640056 35 H 2.739971 4.020299 4.968255 5.018361 4.062289 36 H 7.287992 8.332389 9.610020 10.006611 9.160410 37 H 8.325718 9.172174 10.535253 11.145498 10.466504 38 H 10.066371 10.689635 12.075831 12.870027 12.364829 39 H 8.212247 8.300853 9.605829 10.714753 10.652794 40 H 5.947423 6.223839 7.576542 8.563054 8.369565 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899992 4.950434 4.019814 45 H 3.456555 4.470873 5.687098 6.109394 5.412455 46 H 3.350326 3.701520 4.811675 5.527906 5.299258 47 H 4.010481 4.736433 5.665495 5.999399 5.443902 48 H 2.669618 3.181067 3.946564 4.291778 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409413 0.000000 33 H 2.986504 4.162658 0.000000 34 H 4.436317 4.886840 4.869228 0.000000 35 H 2.792341 7.124761 4.744681 3.536191 0.000000 36 H 7.799153 8.818173 8.532610 5.316175 5.198978 37 H 9.084520 8.445268 9.245022 5.701580 6.801168 38 H 11.008117 9.197406 10.888871 7.080188 8.937887 39 H 9.483498 7.405268 9.496134 5.052341 8.091734 40 H 7.155468 6.468728 7.561449 2.809093 5.629087 41 H 3.371487 5.128953 4.060083 3.180577 4.515075 42 H 3.388359 7.822358 4.617691 6.935595 6.025901 43 H 2.133850 7.911397 3.967278 6.558013 4.529554 44 H 2.788524 5.163079 2.713091 3.618786 2.592111 45 H 4.095020 4.590951 3.806559 2.511060 3.091576 46 H 4.293508 7.293229 6.157298 2.655536 3.062373 47 H 4.447099 8.529561 6.765452 3.931335 2.517695 48 H 3.119440 7.773448 5.643890 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877226 10.190183 7.484674 5.566167 42 H 11.068921 12.228632 13.944418 11.701683 9.589296 43 H 9.644341 11.083474 13.086464 11.598462 9.273426 44 H 5.964873 7.004255 8.971403 8.267035 6.075227 45 H 4.825002 5.460599 7.270245 6.604268 4.538332 46 H 5.807136 6.867418 8.445326 6.357587 4.010975 47 H 5.388797 6.974136 8.871873 7.525330 5.128711 48 H 6.710650 8.108239 9.922746 8.076006 5.683256 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947204 4.492617 0.000000 45 H 4.550989 7.164389 6.059834 1.779224 0.000000 46 H 3.530337 6.492395 6.135799 4.755700 4.369866 47 H 4.901908 6.921626 6.028561 4.926378 4.844846 48 H 3.519745 5.195810 4.634681 4.446658 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0925703563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104647.chk" B after Tr= -0.000011 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2281 2084. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1396 625. Error on total polarization charges = 0.00641 SCF Done: E(RM062X) = -1794.87338768 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 0.000000021 -0.000004102 -0.000002041 2 9 -0.000001215 -0.000001835 -0.000000549 3 9 0.000001950 0.000004336 0.000001531 4 8 0.000000779 0.000001288 0.000000208 5 7 -0.000003150 0.000001067 0.000001386 6 7 -0.000002704 0.000001678 0.000001943 7 7 -0.000004220 0.000003246 0.000003184 8 7 0.000000871 -0.000001394 -0.000000671 9 7 0.000001222 0.000001570 0.000000431 10 6 -0.000003690 0.000003365 0.000002383 11 6 -0.000003158 0.000001888 0.000001873 12 6 -0.000002063 -0.000000484 0.000000484 13 6 0.000000009 -0.000000013 0.000000181 14 6 0.000001012 -0.000001485 -0.000001054 15 6 0.000002794 -0.000001158 -0.000001466 16 6 0.000000389 -0.000002282 -0.000001350 17 6 0.000000042 -0.000004036 -0.000001968 18 6 0.000000409 -0.000002165 -0.000001200 19 6 0.000001107 0.000000789 0.000000087 20 6 0.000000530 -0.000001422 -0.000000853 21 6 -0.000000151 -0.000002153 -0.000001119 22 6 -0.000000054 -0.000001456 -0.000000698 23 6 0.000000862 0.000000139 -0.000000200 24 6 0.000001617 0.000000896 -0.000000165 25 6 0.000001422 0.000000074 -0.000000409 26 6 0.000000304 0.000000674 0.000000307 27 6 0.000001144 0.000002186 0.000000695 28 6 0.000001117 0.000002858 0.000000993 29 6 0.000000601 0.000001839 0.000000749 30 6 -0.000000137 0.000000271 0.000000167 31 6 -0.000000458 -0.000000117 -0.000000103 32 1 -0.000004131 0.000004133 0.000003288 33 1 -0.000003526 0.000001323 0.000001744 34 1 0.000000637 0.000000846 0.000000214 35 1 0.000000300 -0.000002427 -0.000001324 36 1 -0.000000237 -0.000004855 -0.000002331 37 1 -0.000000865 -0.000003405 -0.000001413 38 1 -0.000000547 -0.000002059 -0.000000818 39 1 0.000002351 0.000002098 0.000000328 40 1 0.000002043 0.000000746 -0.000000269 41 1 0.000001501 0.000002995 0.000001048 42 1 0.000000734 0.000002353 0.000000968 43 1 -0.000000715 -0.000000513 -0.000000010 44 1 -0.000002585 -0.000001253 0.000000174 45 1 -0.000002208 -0.000000828 0.000000355 46 1 0.000003468 -0.000000207 -0.000001151 47 1 0.000003479 -0.000002240 -0.000002195 48 1 0.000003097 -0.000000768 -0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004855 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000093 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 6.00D-11 DEPred=-1.42D-11 R=-4.22D+00 Trust test=-4.22D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00393 0.00526 0.00711 Eigenvalues --- 0.01005 0.01100 0.01185 0.01354 0.01646 Eigenvalues --- 0.01714 0.01820 0.01934 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02202 0.02203 Eigenvalues --- 0.02210 0.02223 0.02229 0.02231 0.02241 Eigenvalues --- 0.02260 0.02268 0.02278 0.02295 0.02466 Eigenvalues --- 0.02488 0.02728 0.03226 0.03620 0.04585 Eigenvalues --- 0.04982 0.05220 0.05463 0.05573 0.05678 Eigenvalues --- 0.05949 0.06028 0.06459 0.06832 0.07140 Eigenvalues --- 0.08105 0.08173 0.08804 0.09658 0.12823 Eigenvalues --- 0.15528 0.15598 0.15960 0.15987 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16040 0.16073 0.16175 0.16951 0.17713 Eigenvalues --- 0.19053 0.20318 0.21963 0.22081 0.22205 Eigenvalues --- 0.22889 0.23019 0.23485 0.23798 0.24349 Eigenvalues --- 0.24661 0.24886 0.24941 0.24989 0.25020 Eigenvalues --- 0.25295 0.25804 0.26039 0.27342 0.28064 Eigenvalues --- 0.29202 0.29361 0.30274 0.30737 0.32368 Eigenvalues --- 0.33243 0.33404 0.34398 0.34543 0.34655 Eigenvalues --- 0.34753 0.34763 0.35024 0.35388 0.35491 Eigenvalues --- 0.35532 0.35549 0.35573 0.35601 0.35723 Eigenvalues --- 0.35793 0.35911 0.36302 0.36411 0.37581 Eigenvalues --- 0.38570 0.39670 0.40560 0.42532 0.42871 Eigenvalues --- 0.43402 0.43762 0.45814 0.46166 0.46669 Eigenvalues --- 0.46986 0.47186 0.47579 0.47805 0.48052 Eigenvalues --- 0.48205 0.49251 0.50375 0.51266 0.52935 Eigenvalues --- 0.53469 0.54374 0.54916 0.57246 0.60308 Eigenvalues --- 0.64761 0.68334 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.76973124D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34244069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28056 0.00000 0.00000 -0.00000 -0.00000 3.28056 R2 3.24610 -0.00000 0.00000 0.00000 0.00000 3.24610 R3 2.55999 0.00000 0.00000 0.00000 0.00000 2.55999 R4 2.53517 -0.00000 0.00000 0.00000 0.00000 2.53517 R5 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R6 1.83885 0.00000 0.00000 -0.00000 -0.00000 1.83885 R7 2.54712 0.00000 0.00000 0.00000 0.00000 2.54712 R8 2.54487 0.00000 0.00000 0.00000 0.00000 2.54487 R9 2.73558 -0.00000 0.00000 -0.00000 -0.00000 2.73558 R10 2.49308 0.00000 0.00000 0.00000 0.00000 2.49308 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49173 -0.00000 0.00000 -0.00000 -0.00000 2.49173 R13 2.45801 0.00000 0.00000 0.00000 0.00000 2.45801 R14 2.60998 -0.00000 0.00000 -0.00000 -0.00000 2.60998 R15 2.18743 0.00000 0.00000 0.00000 0.00000 2.18743 R16 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R17 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R18 2.92958 -0.00000 0.00000 -0.00000 -0.00000 2.92958 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R21 2.94848 -0.00000 0.00000 -0.00000 -0.00000 2.94848 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R26 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58298 -0.00000 0.00000 -0.00000 -0.00000 2.58298 R30 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71863 0.00000 0.00000 0.00000 0.00000 2.71863 R33 2.64659 -0.00000 0.00000 -0.00000 -0.00000 2.64659 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R37 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R38 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R39 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R40 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63452 0.00000 0.00000 0.00000 0.00000 2.63452 R44 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61867 -0.00000 0.00000 -0.00000 -0.00000 2.61867 R48 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R51 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.87360 -0.00000 0.00000 -0.00000 -0.00000 1.87360 A3 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D67 0.28885 -0.00000 0.00000 -0.00000 -0.00000 0.28884 D68 -2.87393 0.00000 0.00000 0.00001 0.00001 -2.87392 D69 -0.01245 -0.00000 0.00000 -0.00000 -0.00000 -0.01245 D70 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D71 3.10279 0.00000 0.00000 -0.00000 -0.00000 3.10279 D72 -0.02355 -0.00000 0.00000 -0.00000 -0.00000 -0.02355 D73 2.85488 -0.00000 0.00000 -0.00003 -0.00003 2.85484 D74 -0.28883 -0.00000 0.00000 -0.00003 -0.00003 -0.28886 D75 -0.30268 -0.00000 0.00000 -0.00003 -0.00003 -0.30271 D76 2.83680 -0.00000 0.00000 -0.00003 -0.00003 2.83677 D77 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D78 -0.03484 0.00000 0.00000 -0.00000 -0.00000 -0.03484 D79 -0.01257 0.00000 0.00000 -0.00000 -0.00000 -0.01257 D80 3.10886 -0.00000 0.00000 -0.00000 -0.00000 3.10885 D81 -3.13032 -0.00000 0.00000 -0.00000 -0.00000 -3.13033 D82 0.00431 -0.00000 0.00000 0.00000 0.00000 0.00431 D83 0.00919 0.00000 0.00000 0.00000 0.00000 0.00919 D84 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D85 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11464 0.00000 0.00000 0.00000 0.00000 -3.11463 D88 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D89 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D90 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D91 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D92 -3.12979 0.00000 0.00000 0.00000 0.00000 -3.12978 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00540 0.00000 0.00000 -0.00000 -0.00000 -0.00540 D96 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D97 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D101 -3.10787 0.00000 0.00000 -0.00000 -0.00000 -3.10787 D102 0.02456 0.00000 0.00000 -0.00000 -0.00000 0.02456 D103 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D104 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D105 -0.02307 -0.00000 0.00000 0.00000 0.00000 -0.02307 D106 3.10557 -0.00000 0.00000 0.00000 0.00000 3.10557 D107 -3.12988 -0.00000 0.00000 0.00000 0.00000 -3.12988 D108 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D109 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D113 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D114 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D117 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01023 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.969762D-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) 1.736 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7178 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3547 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3416 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4034 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9731 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3479 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3467 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4476 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3193 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3596 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3186 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3007 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3811 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1575 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0804 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0816 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5503 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0916 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0917 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5603 -DE/DX = 0.0 ! ! R22 R(13,26) 1.524 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5345 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5064 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0933 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0918 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0922 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3669 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0797 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4744 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4386 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4005 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3999 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0849 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3996 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0841 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3986 -DE/DX = 0.0 ! ! R40 R(24,25) 1.387 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0842 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0838 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3941 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3947 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3866 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0823 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3857 -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) 1.3846 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0837 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.4738 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.3494 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6577 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.7053 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4948 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.5102 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3637 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.0384 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.0589 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.6751 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2649 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.407 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.7698 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.8223 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.435 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.2239 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3796 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5939 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9337 -DE/DX = 0.0 ! ! A20 A(44,12,45) 109.1646 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7282 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.639 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8652 -DE/DX = 0.0 ! ! A24 A(12,13,14) 110.0883 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.1465 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3097 -DE/DX = 0.0 ! ! A27 A(13,14,15) 110.964 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4796 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.1252 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4951 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4804 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2388 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.7527 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3555 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.476 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.9164 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.7419 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5565 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8739 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.2044 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.9119 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.36 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.9763 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6467 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.2494 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4402 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3048 -DE/DX = 0.0 ! ! A48 A(18,20,21) 120.9823 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7776 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.24 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6418 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1503 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.198 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.5999 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.5694 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8284 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.781 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.929 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.2897 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6552 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8215 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.523 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.5696 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2994 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.1297 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6259 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.0372 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.3066 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.6428 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.9528 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4023 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5978 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.7919 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6102 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2367 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.0295 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.7337 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0882 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.7549 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.1569 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.1546 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7261 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1153 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9281 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0986 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0487 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.8503 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4247 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1999 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 67.8394 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -53.8274 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -173.9436 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.4377 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.4981 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.5469 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.7971 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.1566 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.1874 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.8115 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.7023 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.0005 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.3789 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -38.1072 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.809 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2036 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.416 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1096 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.7225 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3875 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.9739 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3421 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.2195 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6898 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8813 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.1323 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.1285 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.6604 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.8272 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.1766 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.0345 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.5547 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.4415 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.6526 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.2421 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 64.3986 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.3208 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -178.6967 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -57.056 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 61.2246 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.7902 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -177.5691 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.2884 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.6531 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.5954 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.9434 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9989 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.9803 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.0774 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.9332 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.9746 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.9679 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.2821 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.7592 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.8167 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.202 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7567 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3009 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.7608 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.4523 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.7346 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.0522 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.5496 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.6636 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7133 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8395 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7768 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3494 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5706 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.5504 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.3442 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.5348 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1593 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.996 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.7204 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.1243 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.3545 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.2468 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5267 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.872 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4002 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8381 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4553 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9825 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9131 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1187 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.471 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3234 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8966 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0574 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3093 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8515 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0174 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6154 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8207 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2227 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.0677 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.4071 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0307 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.4441 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.3217 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.9363 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.329 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.071 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9901 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.1136 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.5177 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.3589 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9687 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0509 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0923 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8254 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0095 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9348 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9258 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0185 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3599 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.092 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5859 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963165 7.935177 6.652510 2 9 0 -2.032123 10.792578 2.892832 3 9 0 2.331527 9.568304 -0.072466 4 8 0 1.107682 8.410889 4.417652 5 7 0 1.139599 11.153862 5.063909 6 7 0 2.169590 10.877917 5.888376 7 7 0 2.735997 12.511844 4.433119 8 7 0 -0.479090 7.355689 6.488460 9 7 0 3.707056 4.240167 12.055732 10 6 0 3.099835 11.716721 5.474180 11 6 0 1.497564 12.123464 4.200605 12 6 0 -0.086620 10.387388 5.130824 13 6 0 -0.046798 9.169962 4.171860 14 6 0 -1.327761 8.298846 4.358225 15 6 0 -1.293957 7.069435 3.440516 16 6 0 -1.458095 7.853052 5.791283 17 6 0 -2.195129 7.250807 8.028180 18 6 0 -0.874518 7.014106 7.766940 19 6 0 2.935994 4.712648 11.333153 20 6 0 0.108776 6.431316 8.698232 21 6 0 -0.140781 6.387424 10.075637 22 6 0 0.780812 5.822362 10.942780 23 6 0 1.975722 5.298450 10.436275 24 6 0 2.241156 5.346127 9.063890 25 6 0 1.310406 5.910253 8.204079 26 6 0 0.049443 9.668487 2.734891 27 6 0 1.164451 9.370394 1.952908 28 6 0 1.249238 9.868021 0.661421 29 6 0 0.262426 10.663478 0.101313 30 6 0 -0.854619 10.967657 0.872855 31 6 0 -0.938853 10.468368 2.161509 32 1 0 4.072609 11.761360 5.942249 33 1 0 0.829905 12.506539 3.440789 34 1 0 1.008735 8.009119 5.298371 35 1 0 -2.196732 8.914569 4.111027 36 1 0 -2.751927 7.043159 8.929632 37 1 0 -1.053429 6.814245 10.477924 38 1 0 0.587607 5.791358 12.009053 39 1 0 3.170268 4.940192 8.680030 40 1 0 1.505439 5.945607 7.138536 41 1 0 1.961428 8.760576 2.358344 42 1 0 0.373059 11.032137 -0.911279 43 1 0 -1.659547 11.585397 0.492328 44 1 0 -0.930271 11.037353 4.891353 45 1 0 -0.179719 10.045054 6.163222 46 1 0 -0.401036 6.477163 3.649880 47 1 0 -2.177315 6.448395 3.604671 48 1 0 -1.274200 7.375593 2.392153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813186 0.000000 3 F 8.713563 5.416022 0.000000 4 O 4.668264 4.225624 4.795682 0.000000 5 N 5.451262 3.860560 5.506091 2.818256 0.000000 6 N 5.965634 5.160907 6.105158 3.062173 1.347877 7 N 7.638849 5.297483 5.397066 4.412423 2.188721 8 N 2.556041 5.210821 7.472682 2.814167 4.367563 9 N 9.345574 12.642428 13.318195 9.082507 10.162509 10 C 7.242134 5.818453 5.997606 4.001681 2.080302 11 C 6.591789 3.992521 5.048116 3.739295 1.346685 12 C 4.074725 2.992953 5.795909 2.416924 1.447609 13 C 4.022874 2.865364 4.881538 1.403364 2.477730 14 C 2.840871 2.976944 5.884976 2.438744 3.838876 15 C 3.721918 3.834923 5.632897 2.919275 5.023957 16 C 1.735999 4.167894 7.189359 2.963319 4.262913 17 C 1.717763 6.240394 9.564616 5.028943 5.927997 18 C 2.540231 6.274856 8.846408 4.134955 5.338597 19 C 8.191043 11.527652 12.410920 8.052569 9.166225 20 C 3.985398 7.570121 9.576350 4.820778 6.047590 21 C 4.698849 8.635695 10.918530 6.137252 7.033897 22 C 6.073530 9.870021 11.737651 7.027419 7.944478 23 C 6.757352 10.156368 11.348652 6.831150 7.990449 24 C 6.293083 9.273980 10.065185 5.680234 7.137440 25 C 4.977056 7.951034 9.106329 4.542170 6.114350 26 C 5.237166 2.370959 3.619282 2.352255 2.969698 27 C 6.417423 3.622727 2.345928 2.645531 3.586042 28 C 7.574522 4.074474 1.341556 4.031444 4.587735 29 C 7.795271 3.615827 2.347506 4.941599 5.063326 30 C 6.859031 2.344670 3.606016 4.790957 4.645053 31 C 5.539313 1.354691 4.061545 3.675828 3.635078 32 H 8.040290 6.892404 6.634580 4.726610 3.121391 33 H 6.752768 3.380699 4.819861 4.219689 2.135455 34 H 4.197041 4.772953 5.746889 0.973076 3.156185 35 H 2.829446 2.244551 6.199525 3.356616 4.129591 36 H 2.454710 7.142773 10.642163 6.093048 6.854609 37 H 4.420110 8.620823 11.417246 6.629221 7.276895 38 H 6.774695 10.722904 12.777703 8.047472 8.791824 39 H 7.120377 9.736886 9.936252 5.870934 7.470585 40 H 4.915590 7.350746 8.112023 3.693107 5.618169 41 H 6.585800 4.512556 2.588095 2.256526 3.704498 42 H 8.827937 4.507057 2.584959 5.983989 6.025386 43 H 7.278143 2.555346 4.507364 5.757015 5.377805 44 H 4.105828 2.295229 6.118573 3.357970 2.080316 45 H 3.526833 3.832185 6.739248 2.715680 2.044149 46 H 4.207861 4.675080 5.556790 2.570020 5.122944 47 H 3.481006 4.404511 6.601881 3.911972 5.939083 48 H 4.616966 3.535663 4.887085 3.293607 5.219197 6 7 8 9 10 6 N 0.000000 7 N 2.260157 0.000000 8 N 4.447661 6.414603 0.000000 9 N 9.190201 11.290165 7.630519 0.000000 10 C 1.319282 1.359562 5.732021 9.979198 0.000000 11 C 2.202630 1.318566 5.645628 11.345979 2.086793 12 C 2.430018 3.601009 3.344907 10.006731 3.469656 13 C 3.282668 4.356647 2.974071 10.027449 4.252448 14 C 4.606998 5.853980 2.479453 10.053550 5.703581 15 C 5.700238 6.844385 3.167951 10.355522 6.711070 16 C 4.724334 6.413997 1.300721 8.886790 5.983579 17 C 6.065102 8.057231 2.307928 7.753768 7.382679 18 C 5.265418 7.373961 1.381142 6.861435 6.570145 19 C 8.260963 10.415274 6.489955 1.157538 9.132987 20 C 5.649293 7.878217 2.466404 5.387166 6.875788 21 C 6.560144 8.810356 3.730929 4.830874 7.750896 22 C 7.282468 9.536645 4.876415 3.507835 8.368208 23 C 7.200794 9.415358 5.083659 2.596174 8.190252 24 C 6.378848 8.546134 4.250991 3.510431 7.362595 25 C 5.547825 7.735209 2.869657 4.834082 6.661042 26 C 3.987758 4.264532 4.440456 11.389594 4.582997 27 C 4.332532 4.299989 5.227952 11.612541 4.652990 28 C 5.402592 4.840037 6.576725 12.943876 5.477687 29 C 6.096996 5.319732 7.230972 14.001162 6.166678 30 C 5.857418 5.287014 6.687477 13.824787 6.113182 31 C 4.870286 4.779177 5.350014 12.580565 5.370585 32 H 2.098775 2.151100 6.358163 9.699311 1.080449 33 H 3.230766 2.148938 6.126419 12.281211 3.148186 34 H 3.150506 4.899655 2.014176 8.194379 4.260272 35 H 5.106709 6.113586 3.321534 10.946373 6.145231 36 H 6.940889 8.957815 3.350043 7.703748 8.247754 37 H 6.925693 9.130282 4.066799 5.637160 8.143790 38 H 8.114089 10.352550 5.836260 3.484154 9.172011 39 H 6.637113 8.692224 4.894428 3.489060 7.496918 40 H 5.131440 7.207567 2.519779 5.651058 6.214333 41 H 4.121600 4.356221 4.998769 10.840694 4.443332 42 H 7.034673 6.027902 8.306537 15.012987 6.976966 43 H 6.654333 5.975695 7.432193 14.712754 6.891140 44 H 3.260156 3.978143 4.038435 10.910310 4.128315 45 H 2.507679 4.192816 2.725451 9.139223 3.744960 46 H 5.566473 6.846300 2.972446 9.619715 6.560270 47 H 6.612984 7.848081 3.467476 10.531976 7.687563 48 H 6.029057 6.828491 4.172807 11.314970 6.890316 11 12 13 14 15 11 C 0.000000 12 C 2.527628 0.000000 13 C 3.333024 1.550266 0.000000 14 C 4.757626 2.549382 1.560270 0.000000 15 C 5.823532 3.914539 2.549997 1.534531 0.000000 16 C 5.431629 2.956351 2.519632 1.506444 2.483365 17 C 7.213120 4.762208 4.813491 3.913986 4.678854 18 C 6.667162 4.353036 4.272872 3.670875 4.347061 19 C 10.385688 8.933519 8.947000 8.926928 9.259625 20 C 7.386334 5.330581 5.292678 4.938317 5.478909 21 C 8.372713 6.360332 6.527322 6.144205 6.769031 22 C 9.256054 7.441152 7.598469 7.344075 7.883136 23 C 9.257053 7.635337 7.636891 7.540430 7.922616 24 C 8.374770 6.804548 6.617281 6.602955 6.862155 25 C 7.393701 5.607256 5.359711 5.239838 5.551391 26 C 3.205041 2.505160 1.524030 2.531367 3.009601 27 C 3.569663 3.563510 2.535950 3.625587 3.681190 28 C 4.204107 4.693594 3.806596 4.771750 4.692898 29 C 4.523419 5.049162 4.346903 5.122644 5.146819 30 C 4.235868 4.365413 3.842878 4.415225 4.688500 31 C 3.582371 3.090257 2.554042 3.111854 3.648931 32 H 3.129744 4.454817 5.178719 6.607733 7.554658 33 H 1.081590 2.861299 3.526445 4.816834 5.837199 34 H 4.286243 2.623746 1.931511 2.535160 3.104356 35 H 4.894165 2.767987 2.165905 1.093312 2.160812 36 H 8.138265 5.720024 5.871747 4.950026 5.679504 37 H 8.608141 6.503349 6.806553 6.303175 7.046140 38 H 10.094328 8.299887 8.557981 8.275948 8.865303 39 H 8.629170 7.271598 6.968792 7.084549 7.205241 40 H 6.840863 5.127863 4.648341 4.614639 4.772312 41 H 3.862397 3.811517 2.736678 3.877046 3.824733 42 H 5.346669 6.093769 5.429759 6.175058 6.117195 43 H 4.899814 5.042317 4.687668 5.084943 5.405494 44 H 2.747936 1.091580 2.187543 2.818092 4.240467 45 H 3.314352 1.091654 2.179216 2.761387 4.184372 46 H 5.982366 4.193080 2.765704 2.163124 1.091755 47 H 6.787214 4.713366 3.502533 2.171118 1.092226 48 H 5.787525 4.240468 2.809561 2.172718 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.224323 1.366854 0.000000 19 C 7.738377 6.610107 5.703910 0.000000 20 C 3.595382 2.535451 1.474387 4.229632 0.000000 21 C 4.715832 3.026194 2.502235 3.721931 1.400517 22 C 5.972800 4.403587 3.774432 2.455334 2.420837 23 C 6.316094 5.196789 4.265290 1.438637 2.790997 24 C 5.538871 4.937725 3.764527 2.456348 2.420410 25 C 4.154594 3.757233 2.486659 3.723963 1.399860 26 C 3.861347 6.237162 5.763762 10.335503 6.785590 27 C 4.890112 7.258675 6.596396 10.621768 7.433171 28 C 6.140459 8.542987 7.946293 11.971169 8.814870 29 C 6.575291 8.973357 8.565769 12.989018 9.583415 30 C 5.852852 8.173776 7.947286 12.763687 9.096321 31 C 4.503859 6.807993 6.584597 11.500513 7.753971 32 H 6.773946 7.998796 7.095067 8.946401 7.191439 33 H 5.693391 7.603796 7.196350 11.290251 8.066541 34 H 2.520431 4.276873 3.260448 7.141403 3.854666 35 H 2.120298 4.255843 4.327322 9.806127 5.703014 36 H 3.489866 1.079702 2.208475 6.600049 2.934539 37 H 4.817414 2.737757 2.724223 4.589512 2.159782 38 H 6.862663 5.071584 4.650640 2.671213 3.405930 39 H 6.184768 5.878039 4.636286 2.673148 3.405366 40 H 3.773058 4.023582 2.683425 4.600161 2.149240 41 H 4.929686 7.190509 6.351823 9.893568 7.003710 42 H 7.640946 10.040318 9.644299 14.015374 10.657398 43 H 6.484589 8.710028 8.627452 13.633677 9.850298 44 H 3.350857 5.077153 4.945566 9.820727 6.065272 45 H 2.564655 3.917622 3.498757 8.054217 4.423642 46 H 2.756094 4.794456 4.178837 8.560489 5.074236 47 H 2.696592 4.495733 4.397930 9.428052 5.583088 48 H 3.437421 5.712135 5.401736 10.235159 6.524639 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.407387 1.399586 0.000000 24 C 2.789544 2.426856 1.398631 0.000000 25 C 2.415857 2.790821 2.408246 1.387015 0.000000 26 C 8.042891 9.093790 9.061959 7.971363 6.754729 27 C 8.751026 9.672306 9.444915 8.241364 7.146399 28 C 10.132826 11.058623 10.814645 9.593379 8.518178 29 C 10.859758 11.884551 11.769892 10.607422 9.452314 30 C 10.304333 11.425939 11.472129 10.405695 9.165779 31 C 8.940047 10.082329 10.183053 9.164752 7.896090 32 H 7.982276 8.432848 8.146313 7.365736 6.854276 33 H 9.077830 10.047910 10.109712 9.213164 8.150509 34 H 5.174316 6.057492 5.889045 4.773837 3.597135 35 H 6.796320 8.068480 8.396098 7.547151 6.170819 36 H 2.925987 4.245393 5.259720 5.275304 4.279305 37 H 1.084867 2.136437 3.387495 3.874165 3.402247 38 H 2.150336 1.084079 2.154867 3.406822 3.874842 39 H 3.873661 3.407017 2.153994 1.084150 2.150962 40 H 3.395850 3.874603 3.393385 2.146543 1.083821 41 H 8.343125 9.149836 8.788601 7.530011 6.536114 42 H 11.939419 12.954797 12.814472 11.632906 10.497718 43 H 11.007514 12.181127 12.313528 11.296709 10.024917 44 H 7.008704 8.169682 8.492701 7.736800 6.502456 45 H 5.356002 6.449645 6.740561 6.029463 4.845838 46 H 6.431651 7.417003 7.286530 6.129595 4.898076 47 H 6.784142 7.936642 8.077184 7.109216 5.797270 48 H 7.829242 8.930220 8.921010 7.809516 6.527319 26 27 28 29 30 26 C 0.000000 27 C 1.394130 0.000000 28 C 2.403872 1.386637 0.000000 29 C 2.823315 2.431897 1.385738 0.000000 30 C 2.443839 2.791846 2.383299 1.391255 0.000000 31 C 1.394742 2.381795 2.720004 2.392812 1.384562 32 H 5.554559 5.485338 6.280390 7.059700 7.113810 33 H 3.026872 3.487279 3.855192 3.856294 3.435122 34 H 3.200808 3.615168 5.001467 5.883198 5.640056 35 H 2.739971 4.020299 4.968255 5.018361 4.062289 36 H 7.287992 8.332389 9.610020 10.006611 9.160410 37 H 8.325718 9.172174 10.535253 11.145498 10.466504 38 H 10.066371 10.689635 12.075831 12.870027 12.364829 39 H 8.212247 8.300853 9.605829 10.714753 10.652794 40 H 5.947423 6.223839 7.576542 8.563054 8.369565 41 H 2.149832 1.082326 2.147836 3.406147 3.874016 42 H 3.906255 3.404594 2.143885 1.083278 2.166677 43 H 3.409439 3.874854 3.382159 2.167212 1.083657 44 H 2.735683 3.975056 4.899992 4.950434 4.019814 45 H 3.456555 4.470873 5.687098 6.109394 5.412455 46 H 3.350326 3.701520 4.811675 5.527906 5.299258 47 H 4.010481 4.736433 5.665495 5.999399 5.443902 48 H 2.669618 3.181067 3.946564 4.291778 3.922656 31 32 33 34 35 31 C 0.000000 32 H 6.409413 0.000000 33 H 2.986504 4.162658 0.000000 34 H 4.436317 4.886840 4.869228 0.000000 35 H 2.792341 7.124761 4.744681 3.536191 0.000000 36 H 7.799153 8.818173 8.532610 5.316175 5.198978 37 H 9.084520 8.445268 9.245022 5.701580 6.801168 38 H 11.008117 9.197406 10.888871 7.080188 8.937887 39 H 9.483498 7.405268 9.496134 5.052341 8.091734 40 H 7.155468 6.468728 7.561449 2.809093 5.629087 41 H 3.371487 5.128953 4.060083 3.180577 4.515075 42 H 3.388359 7.822358 4.617691 6.935595 6.025901 43 H 2.133850 7.911397 3.967278 6.558013 4.529554 44 H 2.788524 5.163079 2.713091 3.618786 2.592111 45 H 4.095020 4.590951 3.806559 2.511060 3.091576 46 H 4.293508 7.293229 6.157298 2.655536 3.062373 47 H 4.447099 8.529561 6.765452 3.931335 2.517695 48 H 3.119440 7.773448 5.643890 3.749567 2.484761 36 37 38 39 40 36 H 0.000000 37 H 2.309655 0.000000 38 H 4.711935 2.466506 0.000000 39 H 6.289449 4.958237 4.298490 0.000000 40 H 4.747400 4.295794 4.958643 2.481677 0.000000 41 H 8.267228 8.877226 10.190183 7.484674 5.566167 42 H 11.068921 12.228632 13.944418 11.701683 9.589296 43 H 9.644341 11.083474 13.086464 11.598462 9.273426 44 H 5.964873 7.004255 8.971403 8.267035 6.075227 45 H 4.825002 5.460599 7.270245 6.604268 4.538332 46 H 5.807136 6.867418 8.445326 6.357587 4.010975 47 H 5.388797 6.974136 8.871873 7.525330 5.128711 48 H 6.710650 8.108239 9.922746 8.076006 5.683256 41 42 43 44 45 41 H 0.000000 42 H 4.286414 0.000000 43 H 4.957125 2.531343 0.000000 44 H 4.467860 5.947204 4.492617 0.000000 45 H 4.550989 7.164389 6.059834 1.779224 0.000000 46 H 3.530337 6.492395 6.135799 4.755700 4.369866 47 H 4.901908 6.921626 6.028561 4.926378 4.844846 48 H 3.519745 5.195810 4.634681 4.446658 4.748144 46 47 48 46 H 0.000000 47 H 1.777086 0.000000 48 H 1.775237 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367024 0.0722906 0.0649815 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97998 -25.28594 -25.26892 -19.64642 -14.85123 Alpha occ. eigenvalues -- -14.79075 -14.78561 -14.77081 -14.75059 -10.65042 Alpha occ. eigenvalues -- -10.64484 -10.64252 -10.63924 -10.61489 -10.61202 Alpha occ. eigenvalues -- -10.60418 -10.60375 -10.60176 -10.59626 -10.59103 Alpha occ. eigenvalues -- -10.59098 -10.58667 -10.58478 -10.58296 -10.58174 Alpha occ. eigenvalues -- -10.57737 -10.57708 -10.57397 -10.57322 -10.56950 Alpha occ. eigenvalues -- -10.55071 -8.32632 -6.24602 -6.24378 -6.24194 Alpha occ. eigenvalues -- -1.38179 -1.36917 -1.19939 -1.16478 -1.10257 Alpha occ. eigenvalues -- -1.02202 -1.01193 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0.002824 0.000067 -0.000046 -0.000030 35 H 0.000004 0.000820 0.000123 0.004668 -0.003334 -0.003196 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 0.000065 0.000000 -0.000000 41 H 0.000009 -0.000023 -0.000015 0.000036 0.000002 -0.000001 42 H -0.004573 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.519972 0.000004 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000004 0.533143 -0.019148 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.019148 0.524037 -0.000010 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000010 0.543643 -0.026205 -0.024651 47 H -0.000000 -0.000001 -0.000002 -0.026205 0.559178 -0.025597 48 H -0.000001 -0.000006 -0.000002 -0.024651 -0.025597 0.551310 Mulliken charges: 1 1 S 0.313859 2 F -0.303913 3 F -0.304406 4 O -0.604949 5 N -0.298550 6 N -0.282253 7 N -0.509367 8 N -0.524605 9 N -0.492927 10 C 0.196398 11 C 0.278438 12 C -0.091108 13 C 0.266524 14 C -0.152129 15 C -0.339196 16 C 0.062315 17 C -0.384840 18 C 0.254837 19 C 0.252550 20 C 0.071068 21 C -0.149091 22 C -0.108800 23 C 0.048382 24 C -0.104822 25 C -0.138058 26 C -0.039749 27 C -0.169627 28 C 0.350191 29 C -0.174086 30 C -0.169611 31 C 0.303604 32 H 0.155955 33 H 0.170217 34 H 0.361645 35 H 0.148937 36 H 0.194677 37 H 0.145794 38 H 0.167014 39 H 0.168481 40 H 0.160653 41 H 0.182100 42 H 0.164655 43 H 0.164755 44 H 0.166063 45 H 0.169147 46 H 0.147409 47 H 0.135979 48 H 0.140438 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.313859 2 F -0.303913 3 F -0.304406 4 O -0.243304 5 N -0.298550 6 N -0.282253 7 N -0.509367 8 N -0.524605 9 N -0.492927 10 C 0.352353 11 C 0.448655 12 C 0.244102 13 C 0.266524 14 C -0.003192 15 C 0.084631 16 C 0.062315 17 C -0.190163 18 C 0.254837 19 C 0.252550 20 C 0.071068 21 C -0.003297 22 C 0.058214 23 C 0.048382 24 C 0.063659 25 C 0.022595 26 C -0.039749 27 C 0.012473 28 C 0.350191 29 C -0.009431 30 C -0.004855 31 C 0.303604 Electronic spatial extent (au): = 99931.0821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5832 Y= 0.4533 Z= -2.6427 Tot= 9.9513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.2558 YY= -195.6303 ZZ= -224.0313 XY= -79.5406 XZ= -72.5381 YZ= -6.1744 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3834 YY= 10.0088 ZZ= -18.3922 XY= -79.5406 XZ= -72.5381 YZ= -6.1744 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -267.7752 YYY= -5052.0483 ZZZ= -3771.6460 XYY= -844.0800 XXY= -1653.3757 XXZ= -1173.8170 XZZ= -835.0574 YZZ= -1539.1679 YYZ= -1190.7376 XYZ= -451.0991 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3974.7179 YYYY= -92373.8860 ZZZZ= -57116.7225 XXXY= -2000.2365 XXXZ= -2527.3795 YYYX= -10090.7845 YYYZ= -26734.4942 ZZZX= -10688.0595 ZZZY= -23510.8568 XXYY= -15890.6260 XXZZ= -10436.2553 YYZZ= -21565.6591 XXYZ= -8241.0285 YYXZ= -4074.3527 ZZXY= -4512.8648 N-N= 3.127092570356D+03 E-N=-1.045424199451D+04 KE= 1.782445352580D+03 DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Jan 10 23:19:01 2024. Job cpu time: 2 days 5 hours 12 minutes 55.3 seconds. Elapsed time: 0 days 13 hours 20 minutes 0.4 seconds. File lengths (MBytes): RWF= 389 Int= 0 D2E= 0 Chk= 27 Scr= 1